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Top 2024

[2024]
1. "The interplay of covalency, cooperativity, and coupling strength in governing C–H bond activation in Ni2E2 (E = O, S, Se, Te) complexes"
   Sunita Sharma, Bhawana Pandey and Gopalan Rajaraman
   Chem. Sci. 2024, Advance Article   
   
   



2. "Unravelling the Mechanism of CO2 Activation: Insights into Metal‐Metal Cooperativity and Spin‐Orbit Coupling with {3d–4f} Catalysts"
   Purva Dua, Asmita Sen, Gopalan Rajaraman
   Inorg. Chem. 2024, 63, 21, 9809–9822   
   
   



3. "Origin of Unprecedented Formation and Reactivity of FeIV═O Species via Oxygen Activation: Role of Noncovalent Interactions and Magnetic Coupling"
   Asmita Sen, Neethinathan Johnee Britto, Dustin Kass, Kallol Ray, Gopalan Rajaraman
   Inorg. Chem. 2024, 63, 21, 9809–9822   
   
   



4. "ATI stabilized germylene cation as a cyanosilylation catalyst for aldehydes and ketones"
   Vivek Kumar Singh, Dharmendra Singh, Hemant Kumar, Prakash Chandra Joshi, Vishal Singh, Pratima Shukla, Tanu Sharma, Gopalan Rajaraman, Selvarajan Nagendran
   Chem. Asian J. 2024, e202400138   
   
   



5. "Converging Hydrogen-Bonded Water Transport Channel with External Magnetic Field in a Janus Molecular Cobalt Phosphate for Enhanced Oxygen Evolution Reaction (OER) Activity"
   Tulasi Prapakaran, Ananya Chowdhury, Sunita Sharma, Itisha Dwivedi, Gopalan Rajaraman*, Chandramouli Subramaniam*, and Ramaswamy Murugavel*
   ACS Materials Lett. 2024, 6, XXX, 2126–2135   
   
   



6. "Unusual Stabilisation of Remarkably Bent Tetra-Cationic Tetra-radical Intermolecular Fe(III) μ-Oxo Tetranuclear Complexes"
   Sabyasachi Sarkar, Rupesh Kumar Tiwari, Deepannita Samanta, Tapas Guchhait, E Carolina Sañudo, Gopalan Rajaraman, Sankar Prasad Rath
   Angew. Chem. Int. Ed. 2024, 63, 21, e202402344   
   
   



7. "Convenient access to amidines by mesoionic singlet palladium carbene catalyzed hydrazone-isocyanide-amine (HIA) coupling: Scope and mechanistic insights"
   Shreyata Dey, Chandra Sekhar Nettem, Gopalan Rajaraman, Prasenjit Ghosh
   Molecular Catalysis 2024, 553, 113735   
   
   



8. "How do quantum chemical descriptors shape hydrogen atom abstraction reactivity in cupric-superoxo species? A combined DFT and machine learning perspective"
   Chandrasekhar Nettem and Gopalan Rajaraman*
   Inorg. Chem. Front. 2024, Advance Article   
   
   



9. "Photocontrol of catalysis in CuAAC reactions by air stable Cu(I) complexes of phenylazopyrazole-incorporated ligands"
   Debapriya Gupta, Ankit Kumar Gaur, Deepanshu Chauhan, Sandeep Kumar Thakur, Sanjay Singh, Gopalan Rajaraman, Sugumar Venkataramani
   Inorg. Chem. Front. 2024, *11*, 3555 - 3565   
   
   



10. "Magnetic anisotropy in octahedral Dy (iii) and Yb (iii) complexes"
    Aditya Borah, Sourav Dey, Kehkasha Siddiqui, Sandeep K Gupta, Gopalan Rajaraman, Ramaswamy Murugavel
    Dalton Trans. 2024, 53, 7263-7267   
    
    



11. "Unravelling the role of spin–vibrational coupling in designing high-performance pentagonal bipyramidal Dy(III) single ion magnets"
    Sourav Dey, Tanu Sharma, Gopalan Rajaraman
    Chem. Sci. 2024, 15, 6465-6477   
    
    



12. "A highly active and chemoselective homobimetallic ruthenium catalyst for one-pot reductive amination in water"
    Gopal Deshmukh, Thakur Rochak Kumar Rana, Nikita Yadav, Gopalan Rajaraman, Ramaswamy Murugavel
    Green Chemistry 2024, 26,3, 1610-1626   
    
    



13. "Plasmonic synergism in tailored metal–carbon interfaces for real-time single molecular level sniffing of PFOS and PFOA"
    Dipin Thacharakkal, Seemesh Bhaskar, Tanu Sharma, Gopalan Rajaraman, Sai Sathish Ramamurthy, Chandramouli Subramaniam
    J. Chem. Eng. 2024, 480, 148166   
    
    


Top 2023

[2023]
14. "Enhancing Spin-Transport Characteristics, Spin-Filtering Efficiency, and Negative Differential Resistance in Exchange-Coupled Dinuclear Co(II) Complexes for Molecular Spintronics Applications"
    Rupesh Kumar Tiwari, Rizwan Nabi, Rameshwar L. Kumawat, Biswarup Pathak*, and Gopalan Rajaraman*
    Inorg. Chem. 2023, XXXX, XXX, XXX-XXX   
    
    



15. "Unravelling the Effect of Acid‐Driven Electron Transfer in High‐Valent FeIV=O/MnIV=O Species and Its Implications for Reactivity"
    Neethinathan Johnee Britto, Asmita Sen, Gopalan Rajaraman
    Chem. Asian J. 2023, 18, 23, e202300773   
    
    



16. "Tuning Magnetic Anisotropy in Co (II) Tetrahedral Carbazole-Modified Phosphine Oxide Single-Ion Magnets: Importance of Structural Distortion versus Heavy-Ion Effect"
    Gargi Bhatt, Tanu Sharma, Sandeep K Gupta, Franc Meyer, Gopalan Rajaraman, Ramaswamy Murugavel
    Inorg. Chem. 2023, 62, 46, 18915–18925   
    
    



17. "Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non‐heme High‐valent FeIV= O species"
    Ravi Kumar, Azaj Ansari, Peter Comba, Gopalan Rajaraman
    Chem. Eur. J. 2023, e202303300   
    
    



18. "Bis‐Olefin Based Crystalline Schlenk Hydrocarbon Diradicals with a Triplet Ground State"
    Priyanka Saha, Dr. Nicolas Chrysochos, Dr. Benedict J. Elvers, Sebastian Pätsch, Sk Imraj Uddin, Dr. Ivo Krummenacher, Dr. Muneshwar Nandeshwar, Anshika Mishra, Prof. Karthik V. Raman, Prof. Gopalan Rajaraman, Prof. Ganesan Prabusankar, Prof. Dr. Holger Braunschweig, Dr. Prince Ravat, Prof. Dr. Carola Schulzke, Dr. Anukul Jana
    Appl. Chem. 2023, 62, 45, e202311868   
    
    



19. "Pushing Boundaries in Single Molecule Magnets: An Ab Initio Perspective on Harnessing Unusual Oxidation States for Unprecedented Lanthanide SMM Performance"
    Tanu Sharma ,Abinash Swain ,Gopalan Rajaraman
    ChemRxiv. 2023   
    
    



20. "Probing the Origins of Puzzling Reactivity in Fe/Mn–Oxo/Hydroxo Species toward C–H Bonds: A DFT and Ab Initio Perspective"
    Asmita Sen, Azaj Ansari, Abinash Swain, Bhawana Pandey, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 37, 14931-14941   
    
    



21. "Magnetic Anisotropy Transfer from Mono- to Polymetallic Complexes"
    Dr. Marion Poncet, Dr. Ang Li, Geoffrey Gontard, Lise-Marie Chamoreau, Dr. Yanling Li, Dr. Laurent Lisnard, Dr. Jurgen Von Bardeleben, Dr. Sourav Dey, Prof. Gopalan Rajaraman, Dr. Yves Journaux
    Eur. J. Inorg. 2023, 26, 22, e202300242   
    
    



22. "Steric hindrance effect of Schiff-base ligands on magnetic relaxation dynamics and emissive behaviour of two dinuclear dysprosium complexes"
    Youdong Jiang a, Sourav Dey b, Hongshan Ke a c, Yongsheng Yang a, Lin Sun d, Gang Xie a, Sanping Chen a, Gopalan Rajaraman b
    J. Rare Earths 2023, 41, 7, 1049-1057   
    
    



23. "Ligand-Field Directed Electronic Effects in Heterogenized Bifunctional Co(II) Molecular Clusters Accomplish Efficient Overall Water Splitting"
    Aditya Borah, Jayeeta Saha, Sunita Sharma, Savi Chaudhary, Sandeep K. Gupta, Gopalan Rajaraman*, Chandramouli Subramaniam*, and Ramaswamy Murugavel*
    ACS Catal. 2023, 13, 13, 8535–8550   
    
    



24. "Fluxionality Modulating the Magnetic Anisotropy in Lanthanoarene [(ηCnRn)2Ln(II/III)] (n = 4–8) Single-Ion Magnets"
    Abinash Swain, Rupesh Kumar Tiwari, Munmun Khatua, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 24, 9552–9562   
    
    



25. "Accessing Bioactive Hydrazones by the Hydrohydrazination of Terminal Alkynes Catalyzed by Gold(I) Acyclic Aminooxy Carbene Complexes and Their Gold(I) Arylthiolato and Gold(III) Tribromo Derivatives: A Combined Experimental and Computational Study"
    Jyoti Singh, Sunita Sharma, A. P. Prakasham, Gopalan Rajaraman*, and Prasenjit Ghosh*
    ACS Omega 2023, 8, 23, 21042–21073   
    
    



26. "Role of molecular modelling in the development of metal-organic framework for gas adsorption applications"
    Reshma Jose, Garima Bangar, Sourav Pal* and Gopalan Rajaraman*
    J Chem. Sci., 2023, 135, 19   
    
    



27. "Mechanism of Hydroboration of CO2 Using an Fe Catalyst: What Controls the Reactivity and Product Selectivity?"
    Asmita Sen, Mursaleem Ansari, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 9, 3727–3737   
    
    



28. "Discrete Singular Metallophilic Interaction in Stable Large 12-Membered Binuclear Silver and Gold Metallamacrocycles of Amido-Functionalized Imidazole and 1,2,4-Triazole-Derived N-Heterocyclic Carbenes"
    A. P. Prakasham, Sagar K. Patil, Chandrasekhar Nettem, Shreyata Dey, Gopalan Rajaraman* , and Prasenjit Ghosh*
    ACS Omega ,2023, 8, 7, 6439–6454  
    
    



29. "Does the Spin State and Oriented External Electric Field Boost the Efficiency of Fe(II) Pincer Catalyst toward CO2 Hydrogenation Reaction?"
    Asmita Sen and Gopalan Rajaraman*
    Inorg. Chem. ,2023, 62, 5, 2342–2358   
    
    



30. "Field-Induced SIM Behaviour in Early Lanthanide(III) Organophosphates Incorporating 18-crown-6"
    Aditya Borah , Sourav Dey , Sandeep Kumar Gupta , Gopalan Rajaraman* and Ramaswamy Murugavel*
    DOI https://doi.org/10.1039/D3DT01206A   
    
    



31. "Magnetic anisotropy transfer from mono- to poly-metallic complexes"
    Dr. Marion Poncet, Dr. AngLi, Geoffrey Gontard, Lise Marie Chamoreau, Dr.YanlingLi, Dr.Laurent Lisnard, Dr.Jurgen Von Bardeleben, Sourav Dey, Gopalan Rajaraman, and Dr.Yves Journaux*
    DOI https://doi.org/10.1002/ejic.202300242   
    
    



32. "Strategies to quench quantum tunneling of magnetization in lanthanide single molecule magnets"
    Abinash Swain, Tanu Sharma and Gopalan Rajaraman*
    Chem. Commun.,2023, 59, 3206-3228   
    
    



33. "Comparative oxidative ability of mononuclear and dinuclear high-valent iron–oxo species towards the activation of methane: does the axial/bridge atom modulate the reactivity?"
    Mursaleem Ansari* and Gopalan Rajaraman*
    Dalton Trans.2023, 52, 308-325   
    
    


Top 2022

[2022]
34. "Analysis of the Magnetic Coupling in a Mn(II)-U(V)-Mn(II) Single Molecule Magnet"
    Sourav Dey, Gopalan Rajaraman* and Hélène Bolvin*
    DOI https://doi.org/10.1002/chem.202201883   
    
    



35. "Exploiting Strong {CrIII–DyIII} Ferromagnetic Exchange Coupling to Quench Quantum Tunneling of Magnetization in a Novel {CrIII2DyIII3} Single-Molecule Magnet"
    Deepanshu Chauhan, Kuduva R. Vignesh*, Abinash Swain, Stuart K. Langley, Keith S. Murray, Maheswaran Shanmugam*, and Gopalan Rajaraman*
    Cryst. Growth Des.2023, 23, 1, 197–206   
    
    



36. "Probing the Magnetization Relaxation Dynamics of Four-Coordinate Lanthanide(III) Complexes"
    Dipanti Borah, Amaleswari Rasamsetty, Deepanshu Chauhan, Shalini Tripathi, Felix Houard, Olivier Cador, Kevin Bernot, Gopalan Rajaraman*, and Maheswaran Shanmugam*
    Cryst. Growth Des.2023, 23, 1, 629–636   
    
    



37. "A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal-Organic Framework"
    Reshma Jose, Prof. Sourav Pal*, Prof. Gopalan Rajaraman*
    DOIhttps://doi.org/10.1002/cphc.202200257   
    
    



38. "Synthesis, Structure, and Zero-Field SMM Behavior of Homometallic Dy2, Dy4, and Dy6 Complexes"
    Pawan Kumar, Abinash Swain, Joydev Acharya, Yanling Li, Vierandra Kumar, Gopalan Rajaraman*, Enrique Colacio*, and Vadapalli Chandrasekhar*
    Inorg. Chem.2022, 61, 30, 11600–11621   
    
    



39. "Solid-State Conformational Isomerism Lacking a Gas-Phase Energy Barrier: Its Structural, Spectroscopic, and Theoretical Identification in an Organochromium(III) Complex"
    Helge-Boj Hansen, J. Krzystek, Joshua Telser*, Abinash Swain, Gopalan Rajaraman, Hubert Wadepohl, and Markus Enders*
    DOIhttps://doi.org/10.1021/acs.organomet.2c00182   
    
    



40. "Importance of an Axial LnIII−F Bond across the Lanthanide Series and Single-Molecule Magnet Behavior in the Ce and Nd Analogues"
    Emma Regincós Martí, Angelos B. Canaj,* Tanu Sharma, Anna Celmina, Claire Wilson, Gopalan Rajaraman,* and Mark Murrie*
    DOI https://doi.org/10.1021/acs.inorgchem.2c00556   
    
    


i
41. "In silico design criteria for high blocking barrier uranium (III) SIMs."
    Sourav Dey and Gopalan Rajaraman *
    Chem. Commun. ,2022, 58, 6817   
    
    



42. "Steric hindrance effect of Schiff-base ligands on magnetic relaxation dynamics and emissive behavior of two dinuclear dysprosium complexes"
    Youdong Jiang, Sourav Dey, Hongshan Ke, Yongsheng Yang, Lin Sun, Gang Xie, Sanping Chen, Gopalan Rajaraman
    DOI https://doi.org/10.1016/j.jre.2022.04.019.   
    
    



43. "Probing the Origin of Ferro-/Antiferromagnetic Exchange Interactions in Cu(II)−4f Complexes"
    Naushad Ahmed, Tanu Sharma, Lena Spillecke, Changhyun Koo, Kamal Uddin Ansari, Shalini Tripathi, Andrea Caneschi, Rüdiger Klingeler,* Gopalan Rajaraman,* and Maheswaran Shanmugam*
    Inorg. Chem. ,2022, 61, 5572−5587   
    
    



44. "The Decisive Role of Spin States and Spin Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal–Organic Frameworks"
    Reshma Jose, Srinivasu Kancharlapalli, Tapan K Ghanty, Sourav Pal, Gopalan Rajaraman
    DOI https://doi.org/10.33774/chemrxiv-2021-482v6.   
    
    



45. "Electric-Field-Induced Solid−Gas Interfacial Chemical Reaction in Carbon Nanotube Ensembles: Route toward Ultra-sensitive Gas Detectors"
    Itisha Dwivedi, Arup Sarkar, Gopalan Rajaraman* and Chandramouli Subramaniam*
    
    
    



46. "Synergistic Experimental and Theoretical Studies of Luminescent–Magnetic Ln2Zn6 Clusters"
    Sayan Saha,† Krishna Sundar Das,† Tanu Sharma, Sukhen Bala, Amit Adhikary, Guo-Zhang Huang, Ming-Liang Tong, Arjit Ghosh, Benubrata Das, Gopalan Rajaraman,* and Raju Mondal*
    Inorg. Chem. ,2022, 61, 4, 2141–2153   
    
    



47. "Deciphering the Role of Symmetry and Ligand Field in Designing Three-Coordinate Uranium and Plutonium Single-Molecule Magnets"
    Sourav Dey and Gopalan Rajaraman*
    Inorganic Chemistry ,2022,61(4),1831-1842   
    
    



48. "What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(II) complexes? A theoretical perspective"
    Peter Comba*, Gopalan Rajaraman*, Arup Sarkar and Gunasekaran Velmurugana
    Dalton Trans. ,2022,51,5175   
    
    



49. "An unusual mixed-valence cobalt dimer as a catalyst for the anti-Markovnikov hydrophosphination of alkynes"
    Pardeep Kumar, Asmita Sen, Gopalan Rajaraman* and Maheswaran Shanmugam*
    DOI https://doi.org/10.1039/D2QI00112H.   
    
    



50. "A theoretical perspective on the reactivity of high-valent Mn-Oxo/nitrene species towards oxidative transformations"
    Asmita Sen, Ravi Kumar, Gopalan Rajaraman*
    DOI https://doi.org/10.1016/j.ica.2021.120654.   
    
    



51. "An [Fe^III30] molecular metal oxide†"
    Alice E. Dearle‡ a, Daniel J. Cutler‡ a, Marco Coletta‡ a, Edward Lee‡ b, Sourav Dey c, Sergio Sanz a, Hector W. L. Fraser a, Gary S. Nichol a, Gopalan Rajaraman *c, JüSchnack *d, Leroy Cronin *b and Euan K. Brechin *a
    Chem. Commun. ,2022, 58, 52-55   
    
    




2021

[2021]
52. "Role of Coordination Geometry on the Magnetic Relaxation Dynamics of Isomeric Five-Coordinate Low-Spin Co(II) Complexes"
    Lena Spillecke*, Shalini Tripathi,Changhyun Koo, Arne Bahr, Abinash Swain, Rajashi Haldar, Mursaleem Ansari, Jerry Jasinski, Gopalan Rajaraman*, Maheswaran Shanmugam*, andRü Klingeler*
    DOI.   
    
    



53. "Deciphering the Role of Anions and Secondary Coordination Sphere in Tuning Anisotropy in Dy(III) Air-Stable D5h SIMs**"
    Dr. Sandeep K. Gupta,Sourav Dey, Dr. Thayalan Rajeshkumar,Prof. Gopalan Rajaraman,Prof. Ramaswamy Murugavel
    DOI  
    
    



54. "Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies"
    Gandarvakottai Senthilkumar Arumugama , Asmita Senb , Swati , Gopalan Rajaramanb , and Sathyanarayana N. Gummadia
    DOI   
    
    



55. "Validation of Ab-Initio-Predicted Magnetic Anisotropies and Magneto-structural Correlations in Linear Hetero-trinuclear Dy^III-Ni^II2 Compounds"
    Prof. Dr. Peter Comba,Prof. Dr. Markus Enders,Dr. Michael Großauser,Dr. Markus Hiller,Prof. Dr. Rü Klingeler,Dr. Changhyun Koo,Dr. Dennis MüProf. Dr. Gopalan Rajaraman,Abinash Swain,Msia Tavhelidse,Prof. Dr. Hubert Wadepohl
    DOI   
    
    



56. "Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters†"
    Lucinda R. B. Wilson a, Marco Coletta a, Reshma Jose b, Gopalan Rajaraman *b, Scott J. Dalgarno *c and Euan K. Brechin
    Dalton Trans., 2021, 50, 17566-17572   
    
    



57. "A six-coordinate high-spin Fe^IV=O species of cucurbit[5]uril: a highly potent catalyst for C-H hydroxylation of methane, if synthesised†‡"
    Ravi Kumar a, Mahesh Sundararajan *b and Gopalan Rajaraman*
    Chem. Commun.,, 2021, 57, 13760-13763  
    
    



58. "Can you Break the Oxo-Wall? - A Multiconfigurational Perspective"
    Asmita Sen and Gopalan Rajaraman*
    Faraday Discuss., 2021, Accepted Manuscript   
    
    



59. "Attaining record-high magnetic exchange, magnetic anisotropy and blocking barriers in dilanthanofullerenes†"
    Sourav Dey and Gopalan Rajaraman
    Chem. Sci., 2021, 12, 14207-14216   
    
    



60. "In silico strategy to boost stability, axiality, and barrier heights in dysprocenium SIMs via SWCNT encapsulation†"
    Rizwan Nabi , Rupesh Kumar Tiwari and Gopalan Rajaraman
    Chem. Commun., 2021, 57, 11350-11353   
    
    



61. "Are lanthanide-transition metal direct bonds a route to achieving new generation {3d-4f} SMMs?†"
    Abinash Swain , Asmita Sen and Gopalan Rajaraman
    Dalton Trans., 2021, 50, 16099-16109   
    
    



62. "Effect of the Ligand Backbone on the Reactivity and Mechanistic Paradigm of Non-Heme Iron(IV)-Oxo during Olefin Epoxidation"
     Jyoti Prasad Biswas, Mursaleem Ansari, Aniruddha Paik, Sheuli Sasmal, Sabarni Paul, Sujoy Rana, Gopalan Rajaraman*, Debabrata Maiti*
    Angew. Chem., 2021, 133, 14149-14158   
    
    



63. "Tuning the Ferrotoroidic Coupling and Magnetic Hysteresis in Double-Triangle Complexes {Dy3MIIIDy3} via the MIII-linker"
    Jared M. Ashtree, Ivana Borilović, Kuduva R. Vignesh, Abinash Swain, Sarah H. Hamilton, Yasmin L. Whyatt, Sophie L. Benjamin, Wasinee Phonsri, Craig M. Forsyth, Wolfgang Wernsdorfer, Alessandro Soncini,* Gopalan Rajaraman*, Stuart K. Langley*and Keith S. Murray* 
    Eur. J. Inorg. Chem. , 2021, 435–444   
    
    



64. "Structure-property correlation in stabilizing axial magnetic anisotropyin octahedral Co(II) complexes"
     Shalini Tripathi, Shefali Vaidya, Naushad Ahmed, Emil Andreasen Klahn, Huibo Cao, Lena Spillecke, Changhyun Koo, Sven Spachmann, Ru¨ diger Klingeler*, Gopalan Rajaraman*, Jacob Overgaard* and Maheswaran Shanmugam*
    Cell Reports Physical Science , 2, 2021, 100404   
    
    



65. "Record High Magnetic Anisotropy in Three-Coordinate MnIII and CrII Complexes: A Theoretical Perspective"
     Arup Sarkar, Reshma Jose, Harshit Ghosh, and Gopalan Rajaraman*
    Inorg. Chem. , 2021, 60, 9680−9687   
    
    



66. "Insights into the Dual Shuttle Catalytic Mechanism of Guanine Deaminase"
    Asmita Sen, Vandana Gaded, Prabha Jayapal, Gopalan Rajaraman,* and Ruchi Anand* 
    J. Phys. Chem. B , 2021, 125, 8814−8826   
    
    



67. "Modulation of Magnetic Anisotropy and Exchange Interaction in Phenoxide-Bridged Dinuclear Co(II) Complexes"
     Ajit Kumar Kharwar,§ Arpan Mondal,§ Arup Sarkar, Gopalan Rajaraman,* and Sanjit Konar*
    Inorg. Chem. , 2021, 60, 11948−11956   
    
    



68. "Mechanistic Insights into the Oxygen Atom Transfer Reactions by Nonheme Manganese Complex: A Computational Case Study on the Comparative Oxidative Ability of Manganese-Hydroperoxo vs High- Valent MnIVO and MnIV−OH Intermediates"
     Ravi Kumar, Bhawana Pandey, Akta Singh, and Gopalan Rajaraman*
    Inorg. Chem. , 2021, 60, 12085−12099   
    
    



69. "Ligand-Constraint-Induced Peroxide Activation for Electrophilic Reactivity"
     Anirban Chandra, Mursaleem Ansari, In8s Monte-P8rez, Subrata Kundu, Gopalan Rajaraman,*and Kallol Ray*
    Angew. Int. Ed. , 2021, 60, 14954–14959   
    
    



70. "In silico design to enhance the barrier height for magnetization reversal in Dy(III) sandwich complexes by stitching them under the umbrella of corannulene†"
     Tanu Sharma, ‡ Mukesh Kumar Singh, ‡ Radhika Gupta, Munmun Khatua and Gopalan Rajaraman *
    Chem. Sci., 2021, Advance Article   
    
    



71. "Exploiting host–guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages† "
     Aaron J. Scott, Julia Vallejo, Arup Sarkar, Lucy Smythe, E. Reginc´os Mart´ı, Gary S. Nichol, Wim T. Klooster, Simon J. Coles, Mark Murrie*, Gopalan Rajaraman*, Stergios Piligkos*, Paul J. Lusby * and Euan K. Brechin*
    Chem. Sci., 2021, 12, 5134   
    
    



72. "Enhancing the barrier height for magnetization reversal in 4d/4f RuIII LnIII “butterfly” single molecule magnets (Ln = Gd, Dy) via targeted structural alterations† "
    Abinash Swain,a Robert Martin, Kuduva R. Vignesh, Gopalan Rajaraman, * Keith S. Murray * and Stuart K. Langley* 
    Dalton trans., 2021   
    
    



73. "Enantiopure Polyradical Tetrahedral Pd₁₂L₆ Cages "
     Prabhakaran Rajasekar, Abinash Swain, Gopalan Rajaraman*, and Ramamoorthy Boomishankar*
    Chem. Eur. J., 2021, 27, 10012–10015   
    
    



74. "Azide-Coordination in Homometallic Dinuclear Lanthanide(III) Complexes Containing Nonequivalent Lanthanide Metal Ions: Zero-Field SMM Behavior in the Dysprosium Analogue "
    Pawan Kumar, Sourav Biswas, Abinash Swain, Joydev Acharya, Vierandra Kumar, Pankaj Kalita, Jessica Flores Gonzalez, Olivier Cador, Fabrice Pointillart,* Gopalan Rajaraman*,and Vadapalli Chandrasekhar* 
    Inorg. Chem., 2021, 60, 8530−8545   
    
    



75. "A high-frequency EPR study of magnetic anisotropy and intermolecular interactions of Co(II) ions"
    Lena Spillecke, Shalini Tripathi c, Changhyun Koo a, Mursaleem Ansari c, Shefali Vaidya c, Amaleswari Rasamsetty c, Talal Mallah d, Gopalan Rajaraman*, Maheswaran Shanmugam c,*, Rüdiger Klingeler* 
    Polyhedron , 2021, 208, 115389   
    
    



76. "Magnetic coupling in oximato bridged {MnIII 6} clusters bridged by diamagnetic dicyano-metallato linkers: A theoretical perspective "
     Thayalan Rajeshkumar, Reshma Jose, Gopalan Rajaraman*
    Polyhedron,2021, 206, 115346   
    
    


2020

[2020]
77. “Lanthanoid pyridyl-β-diketonate ‘triangles’. New examples of single molecule toroics”
    Chiara Caporale, Alexandre N. Sobolev, Wasinee Phonsri, Keith S. Murray, Abinash Swain, Gopalan Rajaraman, Mark Ian Ogden, Massimiliano Massi and Rebecca Olivia Fuller* 
    Dalton Trans., 2020, DOI: 10.1039/D0DT02855J   
    
    



78. “An approach to estimate the barrier height for magnetisation reversal in {Dy₂} SMMs using ab initio calculations”
    Sourav Dey and Gopalan Rajaraman*
    Dalton Trans., 2020, 49,14781–14785   
    
    


79. “Engineering macrocyclic high performance pentagonal bipyramidal Dy(III) single-ion magnets”
    Angelos B. Canaj, Sourav Dey, Claire Wilson, Oscar Ce´spedes, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2020, 56, 12037-12040.   
    
    


80. “Deciphering the mechanism of oxygen atom transfer by non-heme Mn^IV–oxo species: ab initio and DFT exploration”
    Asmita Sen, Nidhi Vyas*, Bhawana Pandey and Gopalan Rajaraman*
    DaltonTrans., 2020, 49, 10380-10393.   
    
    


81. “A large axial magnetic anisotropy in trigonal bipyramidal Fe(II)”
    Moya A. Hay, Arup Sarkar, Gavin A. Craig, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2020, 56, 6826-6829.   
    
    


82. “Deciphering the origin of million-fold reactivity observed for the open core diiron [HO–Fe^III–O–Fe^IV=O]²⁺ species towards C–H bond activation: role of spin-states, spin-coupling, and spin-cooperation”
    Mursaleem Ansari, Dhurairajan Senthilnathan* and Gopalan Rajaraman*
    Chem. Sci., 2020, 11, 10669-10687.   
    
    


83. “Modulating Magnetic Anisotropy in Ln(III) Single-Ion Magnets Using an External Electric Field”
    Arup Sarkar and Gopalan Rajaraman*
    Chem. Sci., 2020, 11, 10324-10330. (Highlighted as cover page)  
    
    


84. “Enhancing barrier height for Yb(III) single-ion magnets by modulating axial ligand fields”
    Aditya Borah, Sourav Dey, Sandeep Kumar Gupta, Mrinalini Walawalkar, Gopalan Rajaraman* and Ramaswamy Murugavel*
    Chem. Commun., 2020, 56, 11879-11882.  
    
    


85. “Role of Coordination Number and Geometry in Controlling the Magnetic Anisotropy in Fe(II), Co(II) and Ni(II) Single‐Ion Magnets”
    Arup Sarkar, Sourav Dey and Gopalan Rajaraman*
    Chem. Eur. J., 2020, 26, 14036-14058 .  
    
    


86. “Role of oxidation state, ferryl-oxygen, and ligand architecture on the reactivity of popular high-valent Fe^IV=O species: A theoretical perspective”
    Ravi Kumar, Bhawana Pandey, Asmita Sen, Mursaleem Ansari, Sunita Sharma and Gopalan Rajaraman*
    Coord. Chem.Rev., 2020, 419, 213397.  
    
    


87. “Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues.”
    Pankaj Kalita, Naushad Ahmed, Arun Kumar Bar, Sourav Dey, Anukul Jana, Gopalan Rajaraman*, Jean-Pascal Sutter* and Vadapalli Chandrasekhar*
    Inorg. Chem., 2020, 59, 6603−6612.   
    
    


88. “Mechanistic Insights on the Formation of high‐valent Mn^III/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective”
    Asmita Sen, Nidhi Vyas*, Bhawana Pandey, Madhavan Jaccob and Gopalan Rajaraman*
    Isr. J. Chem., 2020, 60, 1-15.   
    
    


89. “Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co^II complexes”
    Joydev Acharya, Arup Sarkar, Pawan Kumar, Vierandra Kumar, Jessica Flores Gonzalez, Olivier Cador, Fabrice Pointillart*, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
    Dalton Trans., 2020, 49, 4785-4796.   
    
    


90. “A Design Criteria to Achieve Giant Ising‐Type Anisotropy in Co^II‐Encapsulated Metallofullerenes”
    Mukesh Kumar Singh, Pratima Shukla, Munmun Khatua and Gopalan Rajaraman*
    Chem. Eur. J., 2020, 26, 464 – 477.   
    
    


91. “Spin state and reactivity of iron(IV)-oxido complexes with tetradentate bispidine ligands”
    Peter Comba*, Dieter Faltermeier, Saskia Krieg, Bodo Martin and Gopalan Rajaraman
    Dalton Trans., 2020, 49, 2888–2894.   
    
    


92. “The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L)₂(H₂O)₅]³⁺ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs”
    Ismael F Díaz-Ortega, Juan Manuel Herrera*, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman* and Enrique Colacio*
    Inorg. Chem. Front., 2020, 7, 689–699.   
    
    


93. “There is nothing wrong with being soft: using sulfur ligands to increase axiality in a Dy(III) single-ion magnet”
    Angelos Canaj, Sourav Dey, Oscar Céspedes, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Chem.Commun., 2020, 56, 1533-1536.   
    
    


94. “High-Pressure Crystallographic and Magnetic Studies of Pseudo-D_5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnets”
    Marie S Norre, Chen Gao, Sourav Dey, Sandeep K Gupta, Aditya Borah, Ramaswamy Murugavel, Gopalan Rajaraman and Jacob Overgaard*
    Inorg. Chem., 2020, 59, 717-729.   
    
    


[ 2018 ]

[2019]


95. “Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets”
    Abinash Swain, Arup Sarkar and Gopalan Rajaraman*
    Chem.Asian J., 2019, 14, 4056–4073.   
    
    


96. “In silico design of pseudo D_5h actinide based molecular magnets: role of covalency in magnetic anisotropy”
    Sourav Dey and Gopalan Rajaraman*
    J. Chem. Sci., 2019, 131, 124.   
    
    


97. “An [Fe^III₃₄] Molecular Metal Oxide”
    Alice E Dearle, Daniel J Cutler, Hector WL Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael F Diaz‐Ortega, Gary S Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman*, Jürgen Schnack*, Leroy Cronin and Euan K Brechin*
    Angew.Chem. Int. Ed., 2019, 58, 16903–16906.   
    
    


98. “Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity”
    Ritambhara Jangir, Mursaleem Ansari, Dhananjayan Kaleeswaran, Gopalan Rajaraman*, Mallayan Palaniandavar* and Ramaswamy Murugavel*
    ACS Catal., 2019, 9, 10940-10950.   
    
    


99. “Magnetic Properties of a Family of [Mn^III₄Ln^III₄] Wheel Complexes: An Experimental and Theoretical Study”
    Gavin A Craig, Gunasekaran Velmurugan, Claire Wilson, Rafael Valiente, Gopalan Rajaraman* and Mark Murrie*
    Inorg. Chem., 2019, 58, 13815-13825.   
    
    


100. “Insight into D_6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single‐Ion Magnets”
     Angelos B Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
     Angew. Chem. Int. Ed., 2019, 58, 14146 –14151.   
     
     


101. “{Mn^III₂Ln^III₂} (Ln= Gd, La or Y) butterfly complexes: Ferromagnetic exchange observed between bis-μ-alkoxo bridged manganese(III) ions”
     Kuduva R Vignesh, Robert BC Martin, Gary Miller, Gopalan Rajaraman*, Keith S Murray* and Stuart K Langley*
     Polyhedron, 2019, 170, 508–514.   
     
     


102. “Magnetic Anisotropy in Co^IIX₄ (X=O, S, Se) Single‐Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect”
     Arup Sarkar, Subrata Tewary, Shwetali Sinkar and Gopalan Rajaraman*
     Chem. Asian J., 2019, 14, 4696 – 4704.   
     
     


103. “Theoretical Studies on Trinuclear {Mn^III₂Gd^III} and Tetranuclear {Mn^III₂Gd^III₂} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto–Structural Correlations“
     Thayalan Rajeshkumar, Reshma Jose, Premaja R Remya and Gopalan Rajaraman*
     Inorg. Chem., 2019, 58, 11927-11940.   
     
     


104. “Comparative oxidative ability of iron(III)-iodosylarene vs. high-valent iron(IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations?”
     Ravi Kumar, Bhawana Pandey and Gopalan Rajaraman*
     J. Indian Chem. Soc., 2019, 96, 11927-11940.   
     
     


105. ‘Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes”
     Shalini Tripathi, Shefali Vaidya, Kamal Uddin Ansari, Naushad Ahmed, Eric Rivière, Lena Spillecke, Changhyun Koo, Rüdiger Klingeler, Talal Mallah*, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Inorg. Chem., 2019, 58, 14, 9085-9100.   
     
     


106. “Influence of N-Substitution on the Formation and Oxidation of NHC–CAAC-Derived Triazaalkenes”
     Debdeep Mandal, Ramapada Dolai, Ravi Kumar, Simon Suhr, Nicolas Chrysochos, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke*, Biprajit Sarkar*, Vadapalli Chandrasekhar* and Anukul Jana*
     J. Org. Chem., 2019, 84, 8899-8909.   
     
     


107. “Slow Magnetic Relaxation in Dinuclear Co^IIY^III Complexes”
     Joydev Acharya, Abinash Swain, Amit Chakraborty, Vierandra Kumar, Pawan Kumar, Jessica Flores Gonzalez, Olivier Cado, Fabrice Pointillart*, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
     Inorg. Chem., 2019, 58, 10725-10735.   
     
     


108. “New examples of triangular terbium(III) and holmium(III) and hexagonal dysprosium(III) single molecule toroics”
     Stuart K. Langley, Kuduva R. Vignesh, Tulika Gupta, Christopher J. Gartshore, Gopalan Rajaraman*, Craig M. Forsyth and Keith S. Murray*
     Dalton Trans., 2019, 48, 15657-15667.   
     
     


109. “A single-ion single-electron cerrous magnet”
     Sandeep K. Gupta, Swaminathan Shanmugan, Thayalan Rajeshkumar, Aditya Borah, Marko Damjanović, Michael Schulze, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Ramaswamy Murugavel *
     Dalton Trans., 2019, 48, 15928-15935.   
     
     


110. “Microwave assisted synthesis of heterometallic 3d–4f M₄Ln complexes”
     L. Rosado Piquer, Sourav Dey, L. Castilla-Amorós, S. J. Teat, J. Cirera, Gopalan Rajaraman and E. C. Sañudo*
     Dalton Trans., 2019, 48, 12440-12450.   
     
     


111. “Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(II) complexes”
     Moya A. Hay, Arup Sarkar, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
     Dalton Trans., 2019, 48, 15480-15486.   
     
     


112. “Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn₁₉} cluster on a Au(111) surface: is the Au(111) surface innocent?”
     Rizwan Nabi and Gopalan Rajaraman*
     Chem. Commun., 2019, 55, 8238-8241.   
     
     


113. “Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the toroidic ground state in the Tb^III analogue”
     Sourav Biswas, Pawan Kumar, Abinash Swain, Tulika Gupta, Pankaj Kalita, Subrata Kundu, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
     Dalton Trans., 2019, 48, 6421-6434.   
     
     


114. “Mechanism of magnetisation relaxation in {M^III₂Dy^III₂} (M = Cr, Mn, Fe, Al) “Butterfly” complexes: how important are the transition metal ions here?”
     Yan Peng, Mukesh Kumar Singh, Valeriu Mereacre, Christopher E Anson, Gopalan Rajaraman* and Annie K. Powell*
     Chem. Sci., 2019, 10, 5528–5538.   
     
     


115. “Boosting axiality in stable high-coordinate Dy(III) single-molecule magnets”
     Angelos B. Canaj, Mukesh Kumar Singh, Emma Regincós Marti, Marko Damjanović, Claire Wilson, Oscar Céspedes,Wolfgang Wernsdorfer, Gopalan Rajaraman* and Mark Murrie*
     Chem. Commun., 2019, 55, 5950-5953.   
     
     


116. “How Important Is the Coordinating Atom In Controlling Magnetic Anisotropy in Uranium(III) Single-Ion Magnets? A Theoretical Perspective”
     Sourav Dey, Gunasekaran Velmurugan and Gopalan Rajaraman*
     Dalton Trans., 2019, 48, 8976–8988.   
     
     


117. “In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II)”
     Moya A. Hay, Arup Sarkar, Gavin A. Craig, Lakshmi Bhaskaran, Joscha Nehrkorn, Mykhailo Ozerov, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* Stephen Hill * and Mark Murrie *
     Chem. Sci., 2019,10, 6354–6361.   
     
     


118. “Theoretical Studies on Hexanuclear [M₃(_μ3-O/OH)]₂ (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, MagneticAnisotropy, and Magneto-Structural Correlations”
     Mukesh Kumar Singh and Gopalan Rajaraman*
     Inorg. Chem., 2019, 58, 3175–3188.   
     
     


119. “Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {Ln^III₆}(Ln= Tb, Dy, Ho and Er) Wheels”
     Stuart Langley*, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman* and Keith Murray*
     Chem. Eur. J., 2019, 25, 4156-4165.   
     
     


120. “Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and Acyl Pyrrole Compounds: Synthesis and Reactivity”
     Mahendra Kumar Sharma, Soumen Sinhababu, Pritam Mahawar, Goutam Mukherjee, Bhawana Pandey, Gopalan Rajaraman and Nagendran Selvarajan*
     Chem. Sci., 2019, 10, 4402–4411.  
     
     


121. “Lanthanide complexes as molecular dopants for realizing air-stable n-type graphene logic inverters with symmetric transconductance”
     Ashwini Gajarushi, Mohd Wasim, Rizwan Nabi, Kancharlapalli Srinivasu, Ramgopal Rao, Gopalan Rajaraman*, Chandramouli Subramaniam* and Maheswaran Shanmugam*
     Mater. Horiz., 2019, 6, 743-750.   
     
     


122. “Expanding the limits of catalysts with low-valent main-group elements for the hydroboration of aldehydes and ketones using [L^† Sn(II)][OTf](L^†= aminotroponate; OTf= triflate)”
     Mahendra Kumar Sharma, Mursaleem Ansari, Pritam Mahawar, Gopalan Rajaraman* and Selvarajan Nagendran*
     Dalton Trans., 2019, 48, 664-672.  
     
     


[ 2018 ]

[2018]


123. "Thermally-Induced Spin Crossover and LIESST Effect in the Neutral [Fe^II(Mebik)₂(NCX)₂] Complexes: Variable-Temperature Structural, Magnetic, and Optical Studies (X = S, Se; ^Mebik = bis(1-methylimidazol-2- yl)ketone)"
     Siddhartha De, Lise-Marie Chamoreau, Hasnaa El Said, Yanling Li, Alexandrine Flambard, Marie-Laure Boillot *, Subrata Tewary, Gopalan Rajaraman* and Rodrigue Lescouëzec*
     Front. Chem. , 2018, 6, 326–341.   
     
     


124. “A Chiral Bipyrimidine-Bridged Dy₂ SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO₆N₂ Coordination Sphere and the Anisotropy Barrier”
     Ismael F Díaz-Ortega, Juan Manuel Herrera, Álvaro Reyes Carmona, Jose Ramon Galan-Mascaros, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman* and Enrique Colacio*
     Front. Chem., 2018, 6, 537.  
     
     


125. “Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel(II) Complexes”
     Chakadola Panda, Anirban Chandra, Teresa Corona, Erik Andris, Bhawana Pandey, Somenath Garai, Nils Lindenmaier, Silvio Kuenstner, Erik R Farquhar, Jana Roithova, Gopalan Rajaraman*, Matthias Driess* and Kallol Ray*
     Angew. Chem. Int. Ed., 2018, 130, 15099-15103.  
     
     


126. “Trapping of a Pseudotetrahedral Co^IIO₄ Core in Mixed-Valence Mixed-Geometry [Co₅] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism”
     Krishna Chattopadhyay, María José Heras Ojea, Arup Sarkar, Mark Murrie*, Gopalan Rajaraman* and Debashis Ray*
     Inorg. Chem., 2018, 57, 13176−13187.  
     
     


127. “Selective C-H Halogenation over Hydroxylation by Non-heme Iron(IV)-oxo”
     Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Geneviève Blondin, Jean-Marc Latour, Gopalan Rajaraman* and Debabrata Maiti*
     Chem. Sci., 2018, 9, 7843-7858.  
     
     


128. “Experimental and theoretical exploration of magnetic exchange interactions and single molecule magnetic behaviour of bis(η¹:η²:µ²-carboxylate) Gd^III₂/Dy^III₂ systems”
     Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal, Gopalan Rajaraman* and Sasankasekhar Mohanta*
     Dalton Trans., 2018, 47,11455-11469.  
     
     


129. “Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets”
     Angelos B. Canaj , Mukesh Kumar Singh, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
     Chem. Commun., 2018, 54,8273-8276.  
     
     


130. “Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy”
     Stuart K. Langley*, Kuduva R. Vignesh, Kerey Holton, Sophie Benjamin, Gary B. Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Inorganics, 2018, 6, 61-77.  
     
     


131. “Heterometallic 3d–4f single molecule magnets containing diamagnetic metal ions”
     Amit Chakraborty, Joydeb Goura, Pankaj Kalita, Abinash Swain, Gopalan Rajaraman and Vadapalli Chandrasekhar*
     Dalton Trans., 2018, 47, 8841–8864.  
     
     


132. “Magnetic Anisotropy, Magneto‐Structural Correlations and Mechanism of Magnetic Relaxation in {Dy^IIIN₈} complexes: A Theoretical Perspective”
     Tulika Gupta and Gopalan Rajaraman*
     Eur. J. Inorg. Chem., 2018, 3402–3412.  
     
     


133. “Rationalizing the Sign and Magnitude of the Magnetic Coupling and Anisotropy in Dinuclear Manganese(III) complexes”
     Kuduva R. Vignesh, Stuart K. Langley*, Christopher J. Gartshore, Ivana Borilović, Craig M. Forsyth, Gopalan Rajaraman* and Keith S. Murray*
     Dalton Trans., 2018, 47, 11820–11833.  
     
     


134. “A simple methodology for constructing ferromagnetically coupled Cr(III) compounds”
     Hector W. L. Fraser, Lucy Smythe, Sourav Dey, Gary S. Nichol, Stergios Piligkos, Gopalan Rajaraman* and Euan K. Brechin*
     Dalton Trans., 2018, 47, 8100-8109.  
     
     


135. “Deciphering the Origin of Invariance in Magnetic Anisotropy in {Fe^IIS₄} Complexes: A Theoretical Perspective”
     Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan Rajaraman*
     Dalton Trans., 2018, 47, 9980–9984.  
     
     


136. "Structure, Bonding, Reactivity and Spectral Features of Putative Ni^III=O species: A Theoretical Perspective"
     Bhawana Pandey, Kallol Ray* and Gopalan Rajaraman*
     ZAAC, 2018, 644,790–800.  
     
     


137. “Designing a Dy₂ Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts”
     Ismael F. Díaz-Ortega, Juan Manuel Herrera*, Daniel Aravena, Eliseo Ruiz, Tulika Gupta, Gopalan Rajaraman*, H. Nojiri* and Enrique Colacio*
     Inorg. Chem., 2018, 57, 6362-6375.  
     
     


138. “Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets”
     Arun Kumar Bar, Pankaj Kalita, Mukesh Kumar Singh, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
     Coord.Chem. Rev., 2018, 36, 163-216.   
     
     


139. "Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N‐Alkyl Substituted CAAC”
     Debdeep Mandal, Ramapada Dolai, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Ravi Kumar, Sebastian Sobottka, Biprajit Sarkar*, Gopalan Rajaraman* Vadapalli Chandrasekhar* and Anukul Jana*
     Chem. Eur. J., 2018, 24, 12722–12727.  
     
     


140. “Role of Ab initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets”
     Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman*
     Organometallic Magnets Edited by V. Chandrasekhar and F. Pointillart Springer International Publications, 2018, DOI:10.1007/3418_2018_5.  
     
     


141. “Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/alkoxide Bridged Mn^IIILn^III-Complexes: On the Nature of the Magnetic Exchange and Magnetic Anisotropy”
     Mikko M. Hänninen*, Antonio J. Mota, Reijo Sillanpää, Sourav Dey, Gunasekaran Velmurugan, Gopalan Rajaraman* and Enrique Colacio*
     Inorg. Chem., 2018, 57, 3683-3698.   
     
     


142. “Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity”
     Ravi Kumar, Azaj Ansari and Gopalan Rajaraman*
     Chem. Eur. J., 2018, 24, 6818-6827.  
     
     


143. “Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their Complexation Behaviour towards Group 6 Metal Carbonyls”
     Mahendra Kumar Sharma, Soumen Sinhababu, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Chem. Asia. J., 2018, 13(10), 1357-1365.  
     
     


144. “Substituted versus Naked Thiourea Ligand containing Pseudo-Tetrahedral Co(II) complexes: A comparative study on its magnetization relaxation dynamics phenomenon”
     Shefali Vaidya, Pragya Shukla, Shalini Tripathi, Eric Rivière, Talal Mallah*, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Inorg. Chem., 2018, 57, 3371–3386.  
     
     


145. “Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear Cu^II-Gd^III-Cu^II Complexes: Combined DFT and Experimental Studies”
     Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Saurabh Kumar Singh and Gopalan Rajaraman*
     Inorg. Chem., 2018, 57, 1846-1858.  
     
     


146. “Comparison on atomic/molecular layer deposition grown aluminum alkoxide polymer films using alkane and alkyne organic precursors”
     Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
     J. Vac. Sci. Technol. A., 2018, 36, 01A108-8.  
     
     


147. “Is strong axial crystal-field the only essential condition for large magnetic anisotropy barrier? The case of non-Kramers Ho(III) versus Tb(III)”
     Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
     Dalton Trans., 2018, 47, 357-366.  
     
     


148. “Slow Magnetic Relaxation and Single Molecule Toroidal Behaviour in a Family of Heptanuclear {Cr^IIILn^III₆} (Ln = Tb, Ho, and Er) Complexes”
     Kuduva R. Vignesh, Stuart K. Langley, Abinash Swain, Boujemaa Moubaraki, Marko Damjanovic, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Keith S. Murray*
     Angew. Chem. Int. Ed., 2018, 130, 779-784.  
     
     


149. “Understanding the Mechanism of Magnetic Relaxation in Pentanuclear {Mn^IVMn^III₂Ln^III₂} Single-Molecule Magnets”
     Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Inorg. Chem. , 2018, 57, 414-428.   
     
     


150. “Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(II) under high pressure”
     Gavin A. Craig, Arup Sarkar, Christopher H. Woodall, Moya A. Hay, Katie E. R. Marriott, Konstantin V. Kamenev, Stephen A. Moggach, Euan K. Brechin, Simon Parsons,* Gopalan Rajaraman* and Mark Murrie*
     Chem.Sci., 2018, 9, 1551-1559.   
     
     


151. “Solution and Solid-Study of the Spin-Crossover [Fe^II(R-bik)₃](BF₄)₂ complexes [R = Me, Et, Vinyl]”
     Siddhartha De, Subrata Tewary, Delphine Garnier, Yanling Li, Goeffrey Gontard, Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot, Gopalan Rajaraman* and Rodrigue Lescouëzec*
     Chem. Eur. J., 2018, 414-428.  
     
     


[ 2017 ]

[2017]


152. “Computational Insight into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex”
     Ravi Kumar, Madanakrishna Katari, Ajay Choudhary, Gopalan Rajaraman* and Prasenjit Ghosh*
     Inorg. Chem., 2017, 56, 14859-14869.  
     
     


153. “Ferrotoroidic ground state in a heterometallic Cr^IIIDy^III₆ complex displaying slowmagnetic relaxation”
     Kuduva R. Vignesh, Alessandro Soncini*, Stuart K. Langley, Wolfgang Wernsdorfer, Keith S. Murray* and Gopalan Rajaraman*
     Nat. Commun., 2017, 8, 1023-1034.  
     
     


154. “Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies”
     Apoorva Upadhyay, Kuduva R. Vignesh, Chinmoy Das, Saurabh Kumar Singh, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Inorg. Chem., 2017, 56, 14260–14276.  
     
     


155. "Stepwise Reversible Oxidation of N-Peralkyl Substituted NHC‒CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications"
     Debdeep Mandal, Ramapada Dolai, Nicolas Chrysochos, Pankaj Kalita, Ravi Kumar, Debabrata Dhara, Avijit Maiti, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke*, Vadapalli Chandrasekhar* and Anukul Jana*
     Org. Lett., 2017, 19, 5605-5608.  
     
     


156. “A cationic aluminium complex: An efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds”
     Mahendra Kumar Sharma, Soumen Sinhababu, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Dalton Trans., 2017, 46, 7672-7676.  
     
     


157. “Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes”
     Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan and Gopalan Rajaraman*
     Dalton Trans., 2017, 46, 11913-11924.  
     
     


158. “Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation”
     Azaj Ansari, Mursaleem Ansari, Asmita Singha and Gopalan Rajaraman*
     Chem. Eur. J., 2017, 23, 10110-10125.  
     
     


159. “Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral Co^II Complexes”
     Shefali Vaidya, Saurabh K. Singh, Pragya Shukla, Gopalan Rajaraman* and Shanmugam, Maheswaran*
     Chem. Eur. J., 2017, 23, 9546-9559.  
     
     


160. “Design of a family of Ln₃ triangles with the HAT ligand (1,4,5,8,9,12-hexaazatriphenylene): Single-Molecule Magnetism”
     Ismael F. Díaz-Ortega, Juan Manuel Herrera*, Tulika Gupta, Gopalan Rajaraman*, Hiroyuki Nojiri* and Enrique Colacio*
     Inorg. Chem., 2017, 56, 5594-5610.  
     
     


161. “Halogen substitution effects on N₂O Schiff base ligands in unprecedented abrupt Fe(II) spin crossover complexes ”
     Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Gopalan Rajaraman, Casey G. Davies, Guy N. L. Jameson, Boujemaa Moubaraki, Jas S. Ward, Paul E. Kruger, Guillaume Chastanet and Keith S. Murray*
     Chem. Eur.J., 2017, 23, 7052-7065.  
     
     


162. “Role of the diamagnetic Zinc(II) ion in determining the electronic structure of lanthanide single-ion magnets”
     Apoorva Upadhyay, Chinmoy Das, Shefali Vaidya, Saurabh Kumar Singh, Tulika Gupta, Ranajit Mondol, Stuart K Langley, Keith S Murray, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2017, 23, 4903-4916.  
     
     


163. “What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn₂^IIMn₂^III} Single-Molecule Magnets?”
     Kuduva R. Vignesh, Stuart K. Langley, Christopher J. Gartshore, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Inorg. Chem., 2017, 56, 1932-1949.  
     
     


164. “Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {Co^III₂Ln^III₂} (Ln = Dy, Tb, Ho) “Butterfly” Complexes”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray* and Gopalan Rajaraman*
     Inorg. Chem., 2017, 56 (5), 2518-2532.  
     
     


165. “Mechanistic Insights on the Intramolecular ortho-amination/hydroxylation by Nonheme Fe^IV=NTs/Fe^IV=O Species: The σ vs. the π channels”
     Bhawana Pandey, Madhavan Jaccob and Gopalan Rajaraman*
     Chem. Commun., 2017, 53, 3193-3196.  
     
     


166. “Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear (TM^III₄Dy^III₄) (TM=Co and Cr) Single-Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray* and Gopalan Rajaraman*
     Chem. Eur. J., 2017, 23, 1654-1666.  
     
     


[ 2016 ]

[2016]


167. “Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln₄ Complexes”
     Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
     Chem. Eur. J., 2016, 22, 18532-18550.  
     
     


168. “Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in Suppressing Zero-field Tunnelling in {3d-4f} SMMs”
     Tulika Gupta, Mohammad Faizan Beg and Gopalan Rajaraman*
     Inorg. Chem.,2016, 55, 11201–11215.  
     
     


169. “Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isostructural Ln₂ (Ln=Dy, Gd) Complexes”
     Soumya Mukherjee, Jingjing Lu, Gunasekaran Velmurugan, Shweta Singh, Gopalan Rajaraman*, Jinkui Tang* and Sujit K. Ghosh*
     Inorg. Chem., 2016, 55, 11283-11298.  
     
     


170. "What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?"
     Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K. Langley, Keith S. Murray, Yanhua Lan,Wolfgang Wernsdorfer, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Inorg. Chem., 2016, 55, 9564-9578.  
     
     


171. “A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and Halogenation at RT by Vanadium Pentoxide”
     Sujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan Rajaraman* and Debabrata Maiti*
     ChemCatChem, 2016, 8, 3367-3374.  
     
     


172. “Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated Ln(III) (Ln=Tb, Dy, Ho, Er) complexes”
     Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman*
     J. Chem. Sci., 2016, 128, 1615-1630.  
     
     


173. “Modelling spin Hamiltonian parameters of molecular nanomagnets”
     Tulika Gupta and Gopalan Rajaraman*
     Chem. Commun., 2016, 52, 8972-9008.  
     
     


174. “Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations”
     Mukesh Kumar Singh and Gopalan Rajaraman*
     Chem. Commun., 2016, 52, 14047-14050.  
     
     


175. “Enhancement of Tb^III-Cu^II Single-Molecule Magnet Performance through Structural Modification”
     Maria Jose Heras Ojea, Victoria A. Milway, Gunasekaran Velmurugan, Lynne H. Thomas, Simon J. Coles, Claire Wilson, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Mark Murrie*
     Chem. Eur. J., 2016, 22, 12839-12848.  
     
     


176. “The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer.”
     Soumen Sinhababu, Dhirendra Yadav, Surendar Karwasara, Mahendra Kumar Sharma, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Angew. Chem. Int. Ed., 2016, 127, 7742-7746.  
     
     


177. “Effect of Ligand Substitution around the Dy^III on the SMM Properties of Dual-Luminescent Zn–Dy and Zn–Dy–Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study”
     Jean Pierre Costes, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine Duhayon, Gopalan Rajaraman* and Enrique Colacio*
     Inorg. Chem., 2016, 55, 4428-4440.  
     
     


178. “An unprecedented zero field neodymium(III) single-ion magnet based on a phosphonic diamide”
     Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
     Chem. Commun., 2016, 52, 7168-7171.  
     
     


179. “Theoretical Insights into the Origin of Magnetic Exchange and Magnetic Anisotropy in {Re^IV-M^II} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets”
     Saurabh Kumar Singh, Kuduva R. Vignesh,Velloth Archana and Gopalan Rajaraman*
     Dalton Trans., 2016, 45, 8201-8214.  
     
     


180. “An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking Temperature”
     Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
     Chem. Sci., 2016, 7, 5181-5191.  
     
     


181. “Self Limiting Atomic Layer Deposition of Al₂O₃ on Perovskite surfaces: A Reality?”
     Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
     Nanoscale, 2016, 8, 7459-7465.  
     
     


182. “Reactivity of LGe-NR₂ and LGe(E)-NR₂ over LGe-Cl and LGe(E)-Cl toward Me₃SiX (L = Aminotroponiminate; NR₂ = N(SiMe₃)₂/NC₄H₄; E = S/Se; X = Br/CN)”
     Rahul Kumar Siwatch, Surendar Karwasara, Mahendra Kumar Sharma, Santigopal Mondal, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Organometallics, 2016, 35, 429-438.  
     
     


183. “Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Nat. Commun., 2016, 7, 10669-10677.  
     
     


184. “Role of Magnetic Exchange Interactions in the Magnetization Relaxation of 3d-4f Single-Molecule Magnets: A Theoretical Perspective”
     Saurabh Kumar Singh, Mohammad Faizan Beg and Gopalan Rajaraman*
     Chem. Eur. J., 2016, 22, 672-680.  
     
     


[ 2015 ]

[2015]


185. “Computational examination on the active site structure of a (peroxo)diiron(III) intermediate in the amine oxygenase AurF”
     Prabha Jayapal*, Azaj Ansari and Gopalan Rajaraman*
     Inorg. Chem., 2015, 54, 11077-11082.  
     
     


186. “Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes”
     Dhirendra Yadav, Rahul Kumar Siwatch, Soumen Sinhababu, Surendar Karwasara, Dharmendra Singh, Gopalan Rajaraman and Selvarajan Nagendran*
     Inorg. Chem., 2015, 54, 11067–11076.  
     
     


187. “Record high magnetic exchange and magnetization blockade in Ln₂@C₇₉N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective”
     Mukesh Kumar Singh, Neeraj Yadav and Gopalan Rajaraman*
     Chem. Commun., 2015, 51, 17732-17735.  
     
     


188. “Switching the orientation of Jahn-Teller axes in oxime-based Mn^III dimers and its effect upon magnetic exchange: a combined experimental and theoretical study”
     Priyanka Comar, Thayalan Rajeshkumar, Gary S. Nichol, Mateusz B. Pitak, Simon J. Coles, Gopalan Rajaraman* and Euan K. Brechin*
     Dalton Trans. , 2015, 44, 19805-19811.  
     
     


189. “Large Hexadecametallic {Mn^III-Ln^III} Wheels: Synthesis, Structural, Magnetic, and Theoretical Characterization”
     Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Chem. Eur. J. , 2015, 21, 16364-16369.  
     
     


190. “Carboxylate free μ-oxo bridged ferric wheel with a record exchange coupling”
     Naushad Ahmed, Apoorva Upadhyay, Thayalan Rajeshkumar, Shefali Vaidya, Jurgen Schnack, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Dalton Trans. , 2015, 44, 18743-18747.  
     
     


191. “Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal Magnetic Moments in a Family of Ln₄ Sqaures.”
     Chinmoy Das, Shefali Vaidya, Tulika Gupta, Jamie M. Frost, Mattia Righi, Euan K. Brechin, Marco Affronte*, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2015, 21, 15639-15650.  
     
     


192. “Analysis of the Role of Peripheral Ligands coordinated to Zn(II) in Enhancing the Energy Barrier in Luminescent Linear Trinuclear Zn-Dy-Zn Single-Molecule Magnets.”
     Jean Pierre Costes*, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine Duhayon, Gopalan Rajaraman* and Enrique Colacio*
     Chem. Eur. J., 2015, 21, 15785-15796.  
     
     


193. "Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from ab initio calculations."
     Saurabh Kumar Singh, Tulika Gupta, Liviu Ungur* and Gopalan Rajaraman*
     Chem. Eur. J., 2015, 21, 13812-13819.  
     
     


194. “Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic Structure Implications on the Reactivity”
     Mursaleem Ansari, Nidhi Vyas, Azaj Ansari and Gopalan Rajaraman*
     Dalton Trans., 2015, 44, 15232-15243.  
     
     


195. “Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of an unusual family of Cu^II wheels derived from functionalised phenolic oximes”
     Jamie M. Frost, Robert J. Stirling, Sergio Sanz, Nidhi Vyas, Gary S. Nichol, Gopalan Rajaraman* and Euan K. Brechin*
     Dalton Trans., 2015, 44, 10177-10187.  
     
     


196. “Inducing Magnetic Communication in Caged Dinuclear Co(II) Systems”
     Judith Caballero-Jiménez, Fatemah Habib, Daniel Ramírez-Rosales, Rafael Gande-Aztatzi, Gabriel Merino, Ilia Korobkov, Mukesh K. Singh, Gopalan Rajaraman, Yasmi Reyes-Ortega and Muralee Murugesu*
     Dalton Trans., 2015, 44, 8649-8659.   
     
     


197. “Stability of molecular layer deposited zincone films: experimental and theoretical exploration”
     Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
     RSC Adv., 2015, 5, 29947-29952.  
     
     


198. “Atomic layer deposition of Zn₃N₂ thin films: growth mechanism and application in thin film transistor”
     Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
     RSC Adv., 2015, 5, 22712-22717.  
     
     


199. “Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study”
     Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Commun., 2015, 51, 6137-6140.  
     
     


200. “Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual reactivity”
     Surendar Karwasara, Dhirendra Yadav, Chandan Kumar Jha, Gopalan Rajaraman and Selvarajan Nagendran*
     Chem. Commun., 2015, 51, 4310-4313.  
     
     


201. “Theoretical studies on polynuclear {Cu^II₅Gd^III_n} clusters (n = 4, 2): Towards understanding their large magnetocaloric effect”
     Thayalan Rajeshkumar, Harshini V. Annadata, Marco Evangelisti, Stuart K. Langley, Nicholas F. Chilton, Keith S. Murray and Gopalan Rajaraman*
     Inorg. Chem., 2015, 54, 1661-1670.  
     
     


202. “Neutral diiron(iii) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: Reactivity of an iron(i) dimer towards chalcogens”
     Lea Fohlmeister, Kuduva R. Vignesh, Florian Winter, Boujemaa Moubaraki, Gopalan Rajaraman*, Rainer Pöttgen, Keith S. Murraya and Cameron Jones*
     Dalton Trans., 2015,44, 1700-1708.  
     
     


203. “Discrete {Gd^III₄M} (M = Gd^III or Co^II) pentanuclear complexes: a new class of metal-organophosphate molecular coolers”
     Sandeep K. Gupta, Aijaz A. Dar, Thayalan Rajeshkumar, Subramaniam Kuppuswamy, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman and Ramaswamy Murugavel*
     Dalton Trans., 2015, 44, 5961-5965.  
     
     


204. “Can CH⋯π interactions be used to design single-chain magnets?”
     Mukesh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2015,21, 980-983.  
     
     


205. “C-H bond activation by metal-superoxo species: What drives high reactivity?”
     Azaj Ansari, Prabha Jayapal and Gopalan Rajaraman*
     Angew. Chem. Int. Ed., 2015, 54, 564-568.  
     
     


206. “What controls the magnetic exchange interaction in mixed- And homo-valent Mn₇ Disc-Like Clusters? A Theoretical Perspective”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray and Gopalan Rajaraman*
     Chem. Eur. J., 2015, 21, 2881-2892.  
     
     


207. “A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes”
     Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata Tewary, Stuart. K. Langley, James P. S. Walsh, Keith S. Murray, Gopalan Rajaraman* and Maheswaran. Shanmugam*
     Chem. Commun., 2015, 51, 3739-3742.  
     
     


208. “Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo Complexes: A Computational Investigation”
     Bhawana Pandey, Azaj Ansari, Nidhi Vyas and Gopalan Rajaraman*
     J. Chem. Sci. 2015, 127, 343–352.  
     
     


209. “An insight into a base-free Michael addition reaction as catalyzed by a bifunctional nickel N-heterocyclic carbene complex using density functional theory studies”
     Madanakrishna Katari, Gopalan Rajaraman* and Prasenjit Ghosh*
     J. Organomet. Chem., 2015, 775, 109-116   
     
     


[ 2014 ]

[2014]


210. “Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates”
     Ian A. Gass, Subrata Tewary, Gopalan Rajaraman, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Guillaume Chastanet, Jean-Francois Létard and Keith S. Murray*
     Inorg. Chem., 2014, 53, 5055–5066.   
     
     


211. “Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective”
     Saurabh Kumar Singh, Tulika Gupta, Maheswaran Shanmugam* and Gopalan Rajaraman*
     Chem. Commun., 2014, 50, 15513-15516.   
     
     


212. “Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion”
     Apoorva Upadhyay, Saurabh Kumar Singh, Chinmoy Das, Ranajit Mondol, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*and Maheswaran Shanmugam*
     Chem. Commun., 2014, 50, 8838-8841. (Highlighted as COVER PAGE)   
     
     


213. “Use of Thio and Seleno Germanones as Ligands: Silver(I) Halide Complexes with Ge=E → Ag−I (E = S, Se) Moieties and Chalcogen-3Dependent Argentophilic Interaction”
     Dhirendra Yadav, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaramanand Selvarajan Nagendran*
     Inorg. Chem., 2014, 53, 10054-10059.   
     
     


214. “High nuclearity Ni(II) cages from hydroxamate Ligands”
     Cecelia McDonald, Sergio Sanz, Euan K. Brechin, Mukesh Kumar Singh, Gopalan Rajaraman*, Declan Gaynor* and Leigh F. Jones
     RSC Adv., 2014, 4, 38182-38191.   
     
     


215. “How Strongly the Magnetic Anisotropy and the Coordination Numbers are Correlated in Lanthanide Based Molecular Magnets?”
     Tulika Gupta and Gopalan Rajaraman*
     J. Chem. Sci., 2014, 126, 1569-1579.   
     
     


216. “Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion Magnets”
     Saurabh Kumar Singh, Tulika Gupta and Gopalan Rajaraman*
     Inorg. Chem., 2014, 53, 10835-10845.   
     
     


217. “Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of Structural Diversity and the Structural Distortions”
     Saurabh Kumar Singh, Prashi Badkur, Tulika Gupta and Gopalan Rajaraman*
     Chem. Eur. J., 2014,20, 10305-10313.   
     
     


218. “Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on HOPG”
     María José Heras-Ojea, Daniel Reta Mañeru, Lidia Rosado, Juan Rubio Zuazo, German R. Castro, Subrata Tewary, Gopalan Rajaraman, Guillem Aromí, ErikaJiménez and E. Carolina Sañudo*
     Chem. Eur. J., 2014, 20, 10439-10445.   
     
     


219. "Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?"
     Rahul Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Inorg. Chem., 2014, 53, 5073-5079.   
     
     


220. “Magnetic exchange in {Gd^III–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations”
     Tulika Gupta, Thayalan Rajeshkumar and Gopalan Rajaraman*
     Phys. Chem. Chem. Phys., 2014, 16, 14568-14577.  
     
     


221. “Ortho-Hydroxylation of Aromatic Acids by a non-heme Fe^V=O species: How important is the ligand design?”
     Azaj Ansari and Gopalan Rajaraman*
     Phys. Chem. Chem. Phys. , 2014, 16, 14601-14613.  
     
     


222. “Hydroxo-Bridged Dimers of Oxo-Centered Ruthenium(III) Triangle: Synthesis and Spectroscopic and Theoretical Investigations”.
     Apoorva Upadhyay, Jitendrasingh Rajpurohit, Mukesh Kumar Singh, Richa Dubey, Anant Kumar Srivastava, Ashutosh Kumar, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2014, 20, 6061-6070.   
     
     


223. “Combining Complementary Ligands into one Framework for the Construction of a Ferromagnetically Coupled [Mn^III₁₂] Wheel”.
     Sergio Sanz, Jamie M. Frost, Thayalan Rajeshkumar, Scott J. Dalgarno, Gopalan Rajaraman*, Wolfgang Wernsdorfer, Jürgen Schnack*, Paul. J. Lusby and Euan K. Brechin*
     Chem. Eur. J., 2014, 20, 3010–3013.   
     
     


224. “Innentitelbild:Fluoride-Bridged {Gd^III₃M^III₂} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants”
     Kasper S. Pedersen, Giulia Lorusso, Juan José Morales, Thomas Weyhermüller, Stergios Piligkos, Saurabh Kumar Singh, Dennis Larsen, Magnus Schau-Magnussen, Gopalan Rajaraman, Marco Evangelisti* and Jesper Bendix*
     Angew. Chem. Int. Ed., 2014, 126, 2394–2397.   
     
     


225. “Probing the Origin of Magnetic Anisotropy in a Dinuclear {Mni^IIICu^II} Single-Molecule Magnet: The Role of Exchange Anisotropy”.
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2014, 20, 5214-5218.  
     
     


226. “Data Set for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species”
     Azaj Ansari and Gopalan Rajaraman*
     Dataset Papers in Science , 2014, 753131, 1-8.  
     
     


227. “Can anisotropic exchange be reliably calculated using density functional methods? A case study on Trinuclear Mn^III-M^III-Mn^III (M=Fe, Ru and Os) Cyanometalate SMMs?”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2014, 20, 113-123.  
     
     


[ 2013 ]

[2013]


228. “Digermylene Oxide Complexes: Facile Synthesis and Reactivity”
     Rahul Kumar Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*,
     Inorg. Chem., 2013, 52, 13384–13391.  
     
     


229. “Syntheses, Structures, Magnetic Properties and Density Functional Theoretical Magneto-Structural Correlations of Bis(m-Phenoxo) and Bis(m-Phenoxo)-m-Acetate Dinuclear Fe^IIINi^II Compounds Derived from a Tetraiminodiphenolate Macrocyclic Ligand”
     Susanta Hazra, Sagarika Bhattacharya, Mukesh Kumar Singh, Luca Carrella, Eva Rentschler, Gopalan Rajaraman* and Sasankasekhar Mohanta*
     Inorg. Chem., 2013, 52, 12881-12892.   
     
     


230. “Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme Mn^IV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step?”
     Madhvan Jaccob, Azaj Ansari, Bhawana Pandey and Gopalan Rajaraman*
     Dalton Trans., 2013, 42, 16518-16526. (Hot article, Cover)   
     
     


231. “Enhancing the double exchange interaction in a mixed valence {V^III–V^II} pair: a theoretical perspective”
     Soumen Ghosh, Saurabh Kumar Singh, Subrata Tewary and Gopalan Rajaraman*
     Dalton Trans., 2013, 42, 16490-16493.   
     
     


232. “Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II) derivatives: magnetism,photomagnetism and cooperativity”
     Hayley S. Scott, Tamsyn M. Ross,Nicholas F. Chilton, Ian A. Gass, Boujemaa Moubaraki, Guillaume Chastanet, Nicolas Paradis, Jean-François Lètard, Kuduva R. Vignesh, Gopalan Rajaraman, Stuart R. Batten and Keith S. Murray*
     Dalton Trans., 2013, 42, 16494-16509. (Hot article)   
     
     


233. “From antiferromagnetic to ferromagnetic exchange in a family of oxime based Mn^III dimers: a magneto-structural study”
     Wdeson P. Barros, Ross Inglis, Gary S. Nichol, Thayalan Rajeshkumar, Gopalan Rajaraman*, Stergios Piligkos, Humberto O. Stumpf* and Euan K. Brechin*
     Dalton Trans., 2013, 42, 16510-16517.   
     
     


234. “Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides”
     Ian A. Gass, Subrata Tewary, Ayman Nafady, Nicholas. F. Chilton, Christopher J. Gartshore, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Alan M. Bond, John F. Boas, Si-Xuan Guo, Gopalan Rajaraman and Keith S. Murray*
     Inorg. Chem., 2013, 52, 7557-7572.   
     
     


235. “Angular dependence of the exchange interaction in fluoride-bridged Gd^III–Cr^III complexes”
     Saurabh Kumar Singh, Kasper S. Pedersen, Marc Sigrist, Christian Aa. Thuesen, Magnus Schau-Magnussen, Hannu Mutka, Stergios Piligkos, Høgni Weihe, Gopalan Rajaraman* and Jesper Bendix*
     Chem. Comm., 2013, 49, 5583-5585.   
     
     


236. “Computational Studies on SAMs of {Mn₆} SMMs on Au(111): Do properties change upon grafting?”
     Federico Totti*, Gopalan Rajaraman, Marcella Iannuzzi and Roberta Sessoli
     J. Phys. Chem. C., 2013, 117, 7186-7190.   
     
     


237. “Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal Substitution on the Effective Exchange Interaction”
     Saurabh Kumar Singh, Thayalan Rajeshkumar, Vadapalli Chandrasekhar and Gopalan Rajaraman*
     Polyhedron., 2013, 66, 81-86.   
     
     


238. "Iron(II) Complexes of Two Amine/Imine N₅ Chelate Ligands Containing a 1,4-Diazepane Core – To Crossover or Not To Crossover”
     Marc Schmidt, Dennis Wiedemann, Boujemaa Moubaraki, Nicholas F. Chilton, Keith S. Murray, Kuduva R. Vignesh, Gopalan Rajaraman and Andreas Grohmann*
     Eur. J. Inorg. Chem., 2013, 5, 958-967.   
     
     


239. “Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron Nitroxide Complexes”
     Subrata Tewary, Ian A. Gass, Keith S. Murray* and Gopalan Rajaraman*
     Eur. J. Inorg. Chem., 2013, 5-1024.   
     
     


240. “Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-4f} pair: A case study on dinuclear{V(IV)-Gd(III)} complexes”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Dalton Trans., 2013, 42, 3623-3630.   
     
     


241. “Mechanistic Insights On the Ortho-hydroxylation of Aromatic Compounds by Nonheme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-hydroperoxo and High-valent Fe^IV=O and Fe^V=O Intermediates”
     Azaj Ansari, Abhishek Kaushik and Gopalan Rajaraman*
     J. Am. Chem. Soc., 2013, 135, 4235-4249.  
     
     


242. “Synthetic, structural, spectroscopic and theoretical study of a Mn(III)–Cu(II) dimer containing a Jahn–Teller compressed Mn ion”
     Nelly Berg, Thomas N. Hooper, Junjie Liu, Christopher C. Beedle, Saurabh Kumar Singh, Gopalan Rajaraman*, Stergios Piligkos, Stephen Hill*, Euan K. Brechin* and Leigh F. Jones*
     Dalton Trans., 2013, 42, 207-216.   
     
     


243. “A Computational Perspective on Magnetic Coupling, Magneto-structural Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {Gd^III- Gd^III} Pair”
     Thayalan Rajeshkumar, Saurabh Kumar Singh and Gopalan Rajaraman*
     Polyhedron, 2013, 52, 1299-1305. (Invited Werner’s special issue)   
     
     


[ 2012 ]

[2012]


244. “A classification of spin frustration in molecular magnets from a physical study of large odd-numbered-metal, odd electron rings”
     Michael L. Baker, Grigore A. Timco, Stergios Piligkos, c Jennifer Mathieson, Hannu Mutka, Floriana Tuna, Piotr Kozłowski, Michał Antkowiak, Tatiana Guidi, Tulika Gupta, Harapriya Rath, Robert J. Woolfson, Grzegorz Kamieniarz, Robin G. Pritchard, Høgni Weihe, Leroy Cronin, Gopalan Rajaraman, David Collison, Eric J. L. McInnes and Richard E. P. Winpenny*
     Proc. Natl. Acad. Sci., 2012, 109, 19113-19118.   
     
     


245. "Aminotroponiminato germa acid Halides with a Ge(E)X Moiety (E = S, Se; X = F,Cl)”
     Soumen Sinhababu, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
     Inorg. Chem., 2012, 51, 9240-9248.   
     
     


246. “Is radical bridge a route to strong exchange interactions in lanthanide complexes? A Computational Examination”
     Thayalan Rajeshkumar and Gopalan Rajaraman*
     Chem.Comm.,2012, 48, 7856-7858.   
     
     


247. “A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High-valent Fe^IV=NTs Species’’
     Madhavan Jaccob and Gopalan Rajaraman*
     Dalton Trans. , 2012, 41, 10430-10439.   
     
     


248. “On the controversy of metal ion composition on Amine oxygenase (AurF): A computational investigation”
     Prabha Jayapal* and Gopalan Rajaraman*
     Phys. Chem. Chem. Phys, 2012, 14, 9050-9053.   
     
     


249. “Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne Hydroamination Reaction”
     Madanakrishna Katari, Gopalan Rajaraman* and Prasenjit Ghosh*
     Inorg. Chem., 2012, 51, 5593-5604.   
     
     


250. “What controls the magnetic interaction in bis-m-alkoxo Mn(III) dimers? A combined experimental and theoretical exploration”
     Nelly Berg, Thayalan Rajeshkumar, Stephanie M. Taylor, Euan. K. Brechin, Gopalan Rajaraman* and Leigh F. Jones*
     Chem. Eur. J., 2012, 18, 5906-5918.   
     
     


251. “On the Kinetics of S-X (X=H, Me, S, Acetyl, CN) cleavage in the formation of Self-Assembled Monolayers of alkylthiols in Au(111)”
     Jaccob Madhavan, Gopalan Rajaraman* and Federico Totti*
     Theor. Chem. Acc., 2012, 131, 1150-1161.   
     
     


[ 2011 ]

[2011]


252. “Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration”
     Mahesh Sundararajan, Gopalan Rajaraman and Swapan Ghosh*
     Phys. Chem. Chem. Phys., 2011, 13, 18038-18046.   
     
     


253. “Density functional studies on dinuclear {Ni^IIGd^III} and trinuclear {Ni^IIGd^IIINi^II} complexes: magnetic exchange and magneto-structural maps”
     Saurabh Kumar Singh, Neeraj Kumar Tibrewal and Gopalan Rajaraman*
     Dalton Trans. , 2011, 40, 10897-10906.   
     
     


254. “Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged μ-Phenoxo-μ(1,1)-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration”
     Sujit Sasmal, Susanta Hazra, Parimal Kundu, Supriya Dutta, Gopalan Rajaraman*, E Carolina Sañudo* and Sasankasekhar Mohanta*
     Inorg. Chem., 2011, 50, 7257-7267.   
     
     


255. “A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization”
     Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi and Federico Totti*,
     Phys. Chem. Chem. Phys, 2011, 13, 3886-3895.   
     
     


[ 2010 ]

[2010 & prior]


256. “A DFT exploration of the organization of thiols on Au(111): a route toself-assembled monolayer of magnetic molecules”
     Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi and Federico Totti*.
     J. Mat. Chem., 2010, 20, 10747-10754.   
     
     




Publications from abroad



257. “Theoretical methods enlighten magnetic properties of a family of Mn₆ single-molecule magnets”
     Eduard Cremades, Joan Cano, Eliseo Ruiz*, Gopalan Rajaraman*, Constantinos J Milios and E. K. Brechin*
     Inorg. Chem. , 2009, 48, 8012-8019.   
     
     


258. “EPR Spectroscopy of a Family of Cr^III₇M^II (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States”
     Stergios Piligkos*, Høgni Weihe, Eckhard Bill, Frank Neese, Hassane El Mkami, Graham M. Smith, David Collison, Gopalan Rajaraman, Grigore A. Timco, Richard E. P. WinpennyandEric J. L. McInnes
     Chem. Eur. J., 2009, 15, 3152-3167.   
     
     


259. “Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations”
     Gopalan Rajaraman*, Federico Totti, Alessandro Bencini, Andrea Caneschi, Roberta Sessoli and Dante Gatteschi
     Dalton Trans. ,2009, 3153-3161.   
     
     


260. “Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals”
     Alessandro Bencini, Gopalan Rajaraman, Federico Totti* and Matteo Tusa
     Superlattice Mircrost., 2009, 46, 4-9.   
     
     


261. “Trinuclear {M¹}CN{M²}₂ Complexes (M¹ = Cr^III, Fe^III, Co^III; M² = Cu^II, Ni^II, Mn^II). Are Single Molecule Magnets Predictable?”
     Mihail Atanasov, Christoph Busche, Peter Comba*, Fadi El Hallak, Bodo Martin, Gopalan Rajaraman, Joris van Slageren, and Hubert Wadepoh
     Inorg. Chem., 2008, 47, 8112-8125.   
     
     


262. “The mechanism of the copper-bispidine catalyzed aziridination of styrene. A combined experimental and theoretical study.”
     Peter Comba*, Carolin Lang, Carlos L. Laorden, Gopalan Rarajaraman, Amsaveni Muruganantham, Hubert Wadepohl and Marta Zajaczkowski
     Chem. Eur. J., 2008, 14, 5313-5328.   
     
     


263. “Is corannulene a better diene or dienophile? A DFT analysis”
     Prabha Jayapal, Mahesh Sundararajan, Gopalan Rajaraman, Ponnambalam Venuvanalingam*, Rashmi Kalagi and Shridhar. R. Gadre
     J. Phys. Org. Chem., 2008, 21, 146-154.   
     
     


264. “Epoxidation and 1,2-Dihydroxylation of Alkenes by a Nonheme Iron Model System − DFT Supports the Mechanism Proposed by Experiment ”
     Peter Comba* and Gopalan Rajaraman
     Inorg. Chem., 2008, 47, 78-93.   
     
     


265. “Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration”
     Peter Comba*, Stefen Knoppe, Bodo Martin, Gopalan Rajaraman, Claudio Rolli, Brat Shapiro and Timon Stork.
     Chem. Eur. J., 2008, 14, 344-357.   
     
     


266. “Studies of a linear single-molecule magnet”
     Alessandro Prescimone, Joanna Wolowska, Gopalan Rajaraman, Simon Parsons, Wolfgang Wernsdorfer, Murali Murugesu, Geroge Christou, Stergios Piligkos, Eric. J. L. McInnes and Euan K. Brechin*.
     Dalton Trans., 2007, 45, 5282-5289.   
     
     


267. “Biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins”
     Jochen Bautz, Peter Comba*, Carlos L Laorden, Matthias Menzel and Gopalan Rajaraman
     Angew. Chem. Int. Ed. Eng., 2007, 46, 8067-8070.   
     
     


268. “A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H₂O₂”
     Peter Comba*, Gopalan Rajaraman and Heidi Rohwer
     Inorg. Chem., 2007, 46, 3826-3838.   
     
     


269. “A Family of [Mn₆] complexes featuring tripodal ligands”
     Constantinos J. Milios, Maria Manoli, Gopalan Rajaraman, Abhudaya Mishra, Laura E. Budd, Fraser White, Simon Parsons, Wolfgang Wernsdorfer, George Christou and Euan K. Brechin*.
     Inorg. Chem., 2006, 45, 6782-6793.   
     
     


270. “Studies of An Fe₉ Tridiminished Icosahedron”
     Evangelos I. Tolis, Larry P. Engelhardt, Pamela V. Mason, Gopalan Rajaraman, Koichi Kindo, Marshall Luban, Akira Matsuo, Hiroyuki Nojiri*, James Raftery, Christian Schröder, Grigore A. Timco, Floriana Tuna, Wolfgang Wernsdorfer and Richard E. P. Winpenny*.
     Chem. Eur. J., 2006, 12, 8961-8968.   
     
     


271. “Encouraging chromium (III) ions to form larger clusters: syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters”
     Caytie E. Talbot-Eeckelaers, Gopalan Rajaraman, Joan Cano*, Guillem Aromí, Eliseo Ruiz and Euan K. Brechin*.
     Eur. J. Inorg. Chem., 2006, 17, 3309-3316.   
     
     


272. “Determination of the Solution Structures of Melamine-Based Bis- andTris-Macrocyclic Ligand Copper(II) Complexes”
     Peter Comba*, Yaroslav D Lampeka, Alaxander I. Prikhod’ko and Gopalan Rajaraman
     Inorg. Chem., 2006, 45, 3632-3638.   
     
     


273. “DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy”
     Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer and Steffen Wunderlich
     J. Comput. Chem., 2006, 12, 1263-1275.   
     
     


274. “A Family of Ferro- and Antiferromagnetically coupled Decametallic chromium(III) wheels”
     David M. Low, Gopalan Rajaraman, Madeleine Helliwell, Grigore Timco, Joris van Slageren, Roberta Sessoli, Stefan T. Ochsenbien, Roland Bircher, Christopher Dobe, Oliver Waldmann, Hans-Ulrich Güdel, Mark. A. Adams, Eliseo, Ruiz, Santiago Alvarez and Eric J.L. McInnes*.
     Chem. Eur. J., 2006, 12, 13851396.   
     
     


275. “Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands towardsCopper(II)”
     Holger Stephan*, Gerhard Geipel, Gert Bernhard, Peter Comba, Gopalan Rajaraman, Uwe Hahn and Fritz Vögtle* .
     Eur. J. Inorg. Chem., 2005, 22, 4508-4525.   
     
     


276. “Theoretical Determination of the Exchange Coupling Constants of a Single-Molecule Magnet Fe₁₀ Complex”
     Gopalan Rajaraman, Eliseo Ruiz*, Joan Cano and Santiago Alvarez.
     Chem. Phys. Lett., 2005, 415, 6-9.   
     
     


277. “An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride”
     Mahesh Sundararajan, Gopalan Rajaraman, Prabha Jayapal, Venkatachalam Tamilmani and Ponnambalam Venuvanalingam*.
     Theo. Chem., 2005, 750, 155-160.   
     
     


278. “Theoretical studies on di- and tetra-nuclear Ni pivalate complexes”
     Gopalan Rajaraman*, Kirsten E. Christensen, Finn K. Larsen, Grigore A. Timco and R. E. P. Winpenny*.
     Chem. Comm., 2005,24, 3053-3055.   
     
     


279. “Symmetry and Topology Determine the Mo^V–CN–Mn^II Exchange Interactions in High- Spin Molecules”
     Eliseo Ruiz*, Gopalan Rajaraman, Santiago Alvarez, Batrice Gillon, John Stride, Rodolphe Clerac, Joulia Larionova and Silvio Decurtins.
     Angew. Chem. Int. Ed. Engl., 2005, 117, 2711-2715.   
     
     


280. “Studies of an Enneanuclear Manganese Single-Molecule Magnet”
     Stergios Piligkos, Gopalan Rajaraman, Monica Soler, Nadeschda Kirchner, Joris van Slageren, Roland Bircher, Simon Parsons, Hans-Ulrich Guedel, Jens Kortus, Wolfgang Wernsdorfer, George Christou and Euan K Brechin*.
     J. Am. Chem. Soc., 2005, 127, 5572-5580.   
     
     


281. “Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer”
     Gopalan Rajaraman, E. Carolina Sañudo, Madeleine Helliwell, Stergios Piligkos, Wolfgang Wernsdorfer, George Christou and Euan K. Brechin*.
     Polyhedron., 2005, 24, 2450-2454.   
     
     


282. “A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties”
     Gopalan Rajaraman, Muralee Murugesu, E. Carolina San ̃ udo, Monica Soler, Wolfgang Wernsdorfer, Madeleine Helliwell, Chris Muryn, Jim Raftery,Simon J. Teat, George Christou and Euan K. Brechin*.
     J. Am. Chem. Soc., 2004, 126, 15445-15457.   
     
     


283. “New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and Hexaicosametallic Mn(III) Clusters and their Magnetic Properties”
     Leigh F. Jones, Gopalan Rajaraman, Jonathon Brockman, Muralee Murugesu, E. Carolina San̂udo, Jim Raftery, Simon J. Teat, Wolfgang Wernsdorfer, George Christou, Euan K. Brechin* and David Collison*
     Chem. Eur. J., 2004, 10, 5180-5194.   
     
     


284. “Nickel pivalate complexes: structural variations and magnetic susceptibility and inelastic neutron scattering studies”
     Gregory Chaboussant, Reto Basler, Hans-Ulrich Güdel*, Stefan Ochsenbein, Andrew Parkin, Simon Parsons, Gopalan Rajaraman, Andreas Sieber, Andrew A. Smith, Grigore Timco and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 2758-2766.   
     
     


285. “Synthesis and studies of a trinuclear Mn(II) carboxylate complex”
     Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall, James T Raftery and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 2550-2555.   
     
     


286. “Resonant Quantum Tunnelingin a New Tetranuclear Iron(III)-BasedSingle-Molecule Magnet”
     Cánovas, M Moragues, E. Rivière, L. Ricard,C.Paulsen, W. Wernsdorfer, Gopalan Rajaraman, E. K. Brechin* and T. Mallah*.
     Adv. Mater., 2004, 16, 1101-1105.   
     
     


287. “Density functional calculations of a tetradecametallic iron cluster with a very large spin ground state.”
     Gopalan Rajaraman, Joan Cano, K. Euan Brechin* and Eric J. L McInness*.
     Chem. Comm., 2004, 1476-1477.   
     
     


288. “Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition metal Cluster.”
     Stergios Piligkos, David Collison, Vasily S Oganesyan, Gopalan Rajaraman, Grigore Timko, Andrew J. Thomson, Richard E. P. Winpenny and Eric J. L. McInnes*.
     Phy. Rev. B., 2004, 69, 134424-134432.   
     
     


289. “Structural magnetic and DFT studies of a hydroxide-bridged {Cr₈} wheels”
     Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall Joseph, W J., Raftery James T and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 1511-1512.   
     
     


290. “An Fe(III) Wheel With a Zwitterionic Ligand: The Structure and Magnetic Properties of [Fe(OMe)₂(proline)]₁₂[ClO₄]₁₂”
     Nawwas Abd-Alhakeem H. Abu, Joan Cano, Paul Christian, Talal Mallah, Gopalan Rajaraman, Simon Teat, Richard E. P. Winpenny* and Yasuhiko Yukawa*.
     Chem. Comm., 2004, 314-315.   
     
     


291. “A Novel Undecametallic Iron(III) Cluster with an S = 11/2 Spin Ground State”
     Leigh F. Jones, Euan K. Brechin*, David Collison*, Madeleine Helliwell, Talal Mallah, Stergios Piligkos, Gopalan Rajaraman and Wolfgang Wernsdorfer.
     Inorg. Chem., 2003, 42, 6601-6603.   
     
     


292. “Magnetic and Optical Studies on an S = 6 Ground-State Cluster [Cr₁₂O₉(OH)₃(O₂CCMe₃)₁₅]: Determination of, and the Relationship Between, Single-Ion and Cluster Spin Hamiltonian Parameters.”
     David Collison, Mark Murrie, Vasily S. Oganesyan, Stergios Piligkos, Nigel R. J. Poolton, Gopalan Rajaraman, GrahamM. Smith, Andrew J. Thomson, Grigore A. Timko, Wolfgang Wernsdorfer, Richard E. P.Winpenn and Eric J. L. McInnes*.
     Inorg. Chem., 2003, 42, 5293-5303.   
     
     


293. “Synthesis and Characterization of Heterometallic {Cr₇M} Wheels"
     Finn K. Larsen, Eric J. L McInnes, Mkami Hassane El, Jacob Overgaard, Stergios Piligkos, Gopalan Rajaraman, Eva Rentschler, Andrew A. Smith, Graham M. Boote Val, Jennings Martin, Grigore A. Timco* and Richard. E. P. Winpenny*.
     Angew. Chem. Int. Ed. Engl., 2003, 42, 101-105.   
     
     

2024

[ 2024 ]
1. "Unusual Stabilisation of Remarkably Bent Tetra-Cationic Tetra-radical Intermolecular Fe(III) μ-Oxo Tetranuclear Complexes"
   Sabyasachi Sarkar, Rupesh Kumar Tiwari, Deepannita Samanta, Tapas Guchhait, E Carolina Sañudo, Gopalan Rajaraman, Sankar Prasad Rath
   Angew. Chem. Int. Ed. 2024, 63, 21, e202402344   
   
   



2. "Photocontrol of catalysis in CuAAC reactions by air stable Cu(I) complexes of phenylazopyrazole-incorporated ligands"
   Debapriya Gupta, Ankit Kumar Gaur, Deepanshu Chauhan, Sandeep Kumar Thakur, Sanjay Singh, Gopalan Rajaraman, Sugumar Venkataramani
   Inorg. Chem. Front. 2024, Advance Article   
   
   



3. "Magnetic anisotropy in octahedral Dy (iii) and Yb (iii) complexes"
   Aditya Borah, Sourav Dey, Kehkasha Siddiqui, Sandeep K Gupta, Gopalan Rajaraman, Ramaswamy Murugavel
   Dalton Trans. 2024, 53, 7263-7267   
   
   



4. "Unravelling the role of spin–vibrational coupling in designing high-performance pentagonal bipyramidal Dy(III) single ion magnets"
   Sourav Dey, Tanu Sharma, Gopalan Rajaraman
   Chem. Sci. 2024, 15, 6465-6477   
   
   




2023

[ 2023 ]
5. "Plasmonic synergism in tailored metal–carbon interfaces for real-time single molecular level sniffing of PFOS and PFOA"
   Dipin Thacharakkal, Seemesh Bhaskar, Tanu Sharma, Gopalan Rajaraman, Sai Sathish Ramamurthy, Chandramouli Subramaniam
   J. Chem. Eng. 2024, 480, 148166   
   
   


Top 2023

[2023]
6. "Enhancing Spin-Transport Characteristics, Spin-Filtering Efficiency, and Negative Differential Resistance in Exchange-Coupled Dinuclear Co(II) Complexes for Molecular Spintronics Applications"
   Rupesh Kumar Tiwari, Rizwan Nabi, Rameshwar L. Kumawat, Biswarup Pathak*, and Gopalan Rajaraman*
   Inorg. Chem. 2023, XXXX, XXX, XXX-XXX   
   
   



7. "Tuning Magnetic Anisotropy in Co (II) Tetrahedral Carbazole-Modified Phosphine Oxide Single-Ion Magnets: Importance of Structural Distortion versus Heavy-Ion Effect"
   Gargi Bhatt, Tanu Sharma, Sandeep K Gupta, Franc Meyer, Gopalan Rajaraman, Ramaswamy Murugavel
   Inorg. Chem. 2023, 62, 46, 18915–18925   
   
   



8. "Pushing Boundaries in Single Molecule Magnets: An Ab Initio Perspective on Harnessing Unusual Oxidation States for Unprecedented Lanthanide SMM Performance"
   Tanu Sharma ,Abinash Swain ,Gopalan Rajaraman
   ChemRxiv. 2023   
   
   



9. "Investigating the Interplay Between Spin-Vibrational Coupling and Blocking Temperature in Designing High-Performance Pseudo D5h Dy(III) Single Ion Magnets"
   Sourav Dey ,Tanu Sharma ,Gopalan Rajaraman
   ChemRxiv. 2023   
   
   



10. "Magnetic Anisotropy Transfer from Mono- to Polymetallic Complexes"
    Dr. Marion Poncet, Dr. Ang Li, Geoffrey Gontard, Lise-Marie Chamoreau, Dr. Yanling Li, Dr. Laurent Lisnard, Dr. Jurgen Von Bardeleben, Dr. Sourav Dey, Prof. Gopalan Rajaraman, Dr. Yves Journaux
    Eur. J. Inorg. 2023, 26, 22, e202300242   
    
    



11. "Steric hindrance effect of Schiff-base ligands on magnetic relaxation dynamics and emissive behaviour of two dinuclear dysprosium complexes"
    Youdong Jiang a, Sourav Dey b, Hongshan Ke a c, Yongsheng Yang a, Lin Sun d, Gang Xie a, Sanping Chen a, Gopalan Rajaraman b
    J. Rare Earths 2023, 41, 7, 1049-1057   
    
    



12. "Fluxionality Modulating the Magnetic Anisotropy in Lanthanoarene [(ηCnRn)2Ln(II/III)] (n = 4–8) Single-Ion Magnets"
    Abinash Swain, Rupesh Kumar Tiwari, Munmun Khatua, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 24, 9552–9562   
    
    



13. "Role of molecular modelling in the development of metal-organic framework for gas adsorption applications"
    Reshma Jose, Garima Bangar, Sourav Pal* and Gopalan Rajaraman*
    J Chem. Sci., 2023, 135, 19   
    
    



14. "Field-Induced SIM Behaviour in Early Lanthanide(III) Organophosphates Incorporating 18-crown-6"
    Aditya Borah , Sourav Dey , Sandeep Kumar Gupta , Gopalan Rajaraman* and Ramaswamy Murugavel*
    DOIhttps://doi.org/10.1039/D3DT01206A   
    
    



15. "Magnetic anisotropy transfer from mono- to poly-metallic complexes"
    Dr. Marion Poncet, Dr.Ang Li, Geoffrey Gontard, Lise Marie Chamoreau, Dr.Yanling Li, Dr.Laurent Lisnard, Dr.Jurgen VonBardeleben, Sourav Dey, Gopalan Rajaraman, and Dr.Yves Journaux*
    DOIhttps://doi.org/10.1002/ejic.202300242   
    
    



16. "Strategies to quench quantum tunneling of magnetization in lanthanide single molecule magnets"
    Abinash Swain, Tanu Sharma and Gopalan Rajaraman*
    Chem. Commun.,2023, 59, 3206-3228   
    
    




2022

[ 2022 ]
17. "Analysis of the Magnetic Coupling in a Mn(II)-U(V)-Mn(II) Single Molecule Magnet"
    Sourav Dey, Gopalan Rajaraman* and Hélène Bolvin*
    DOIhttps://doi.org/10.1002/chem.202201883   
    
    



18. "Exploiting Strong {CrIII–DyIII} Ferromagnetic Exchange Coupling to Quench Quantum Tunneling of Magnetization in a Novel {CrIII2DyIII3} Single-Molecule Magnet"
    Deepanshu Chauhan, Kuduva R. Vignesh*, Abinash Swain, Stuart K. Langley, Keith S. Murray, Maheswaran Shanmugam*, and Gopalan Rajaraman*
    Cryst. Growth Des.2023, 23, 1, 197–206   
    
    



19. "Probing the Magnetization Relaxation Dynamics of Four-Coordinate Lanthanide(III) Complexes"
    Dipanti Borah, Amaleswari Rasamsetty, Deepanshu Chauhan, Shalini Tripathi, Felix Houard, Olivier Cador, Kevin Bernot, Gopalan Rajaraman*, and Maheswaran Shanmugam*
    Cryst. Growth Des.2023, 23, 1, 629–636   
    
    



20. "A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal-Organic Framework"
    Reshma Jose, Prof. Sourav Pal*, Prof. Gopalan Rajaraman*
    DOIhttps://doi.org/10.1002/cphc.202200257   
    
    



21. "Synthesis, Structure, and Zero-Field SMM Behavior of Homometallic Dy2, Dy4, and Dy6 Complexes"
    Pawan Kumar, Abinash Swain, Joydev Acharya, Yanling Li, Vierandra Kumar, Gopalan Rajaraman*, Enrique Colacio*, and Vadapalli Chandrasekhar*
    Inorg. Chem.2022, 61, 30, 11600–11621   
    
    



22. "Solid-State Conformational Isomerism Lacking a Gas-Phase Energy Barrier: Its Structural, Spectroscopic, and Theoretical Identification in an Organochromium(III) Complex"
    Helge-Boj Hansen, J. Krzystek, Joshua Telser*, Abinash Swain, Gopalan Rajaraman, Hubert Wadepohl, and Markus Enders*
    DOIhttps://doi.org/10.1021/acs.organomet.2c00182   
    
    



23. "Importance of an Axial LnIII−F Bond across the Lanthanide Series and Single-Molecule Magnet Behavior in the Ce and Nd Analogues"
    Emma Regincós Martí, Angelos B. Canaj,* Tanu Sharma, Anna Celmina, Claire Wilson, Gopalan Rajaraman,* and Mark Murrie*
    DOI https://doi.org/10.1021/acs.inorgchem.2c00556   
    
    



24. "In silico design criteria for high blocking barrier uranium (III) SIMs"
    Sourav Dey and Gopalan Rajaraman *
    Chem. Commun. ,2022, 58, 6817   
    
    



25. "Steric hindrance effect of Schiff-base ligands on magnetic relaxation dynamics and emissive behavior of two dinuclear dysprosium complexes"
    Youdong Jiang, Sourav Dey, Hongshan Ke, Yongsheng Yang, Lin Sun, Gang Xie, Sanping Chen, Gopalan Rajaraman
    DOI https://doi.org/10.1016/j.jre.2022.04.019.   
    
    



26. "Probing the Origin of Ferro-/Antiferromagnetic Exchange Interactions in Cu(II)−4f Complexes"
    Naushad Ahmed, Tanu Sharma, Lena Spillecke, Changhyun Koo, Kamal Uddin Ansari, Shalini Tripathi, Andrea Caneschi, Rüdiger Klingeler,* Gopalan Rajaraman,* and Maheswaran Shanmugam*
    Inorg. Chem. ,2022, 61, 5572−5587   
    
    



27. "The Decisive Role of Spin States and Spin Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal–Organic Frameworks"
    Reshma Jose, Srinivasu Kancharlapalli, Tapan K Ghanty, Sourav Pal, Gopalan Rajaraman
    DOI.   
    
    



28. "Electric-Field-Induced Solid−Gas Interfacial Chemical Reaction in Carbon Nanotube Ensembles: Route toward Ultra-sensitive Gas Detectors"
    Itisha Dwivedi, Arup Sarkar, Gopalan Rajaraman* and Chandramouli Subramaniam*
    DOI.   
    
    



29. "Synergistic Experimental and Theoretical Studies of Luminescent–Magnetic Ln2Zn6 Clusters"
    Sayan Saha,† Krishna Sundar Das,† Tanu Sharma, Sukhen Bala, Amit Adhikary, Guo-Zhang Huang, Ming-Liang Tong, Arjit Ghosh, Benubrata Das, Gopalan Rajaraman,* and Raju Mondal*
    DOI.   
    
    



30. "Deciphering the Role of Symmetry and Ligand Field in Designing Three-Coordinate Uranium and Plutonium Single-Molecule Magnets"
    Sourav Dey and Gopalan Rajaraman*
    DOI.   
    
    



31. "What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(II) complexes? A theoretical perspective"
    Peter Comba*, Gopalan Rajaraman*, Arup Sarkar and Gunasekaran Velmurugana
    DOI.   
    
    



32. "An [Fe^III30] molecular metal oxide?"
    Alice E. Dearle? a, Daniel J. Cutler? a, Marco Coletta? a, Edward Lee? b, Sourav Dey c, Sergio Sanz a, Hector W. L. Fraser a, Gary S. Nichol a, Gopalan Rajaraman *c, Jück *d, Leroy Cronin *b and Euan K. Brechin *a
    DOI,Chem. Commun.,2022, 58, 52-55   
    
    




2021

[ 2021 ]
33. "Role of Coordination Geometry on the Magnetic Relaxation Dynamics of Isomeric Five-Coordinate Low-Spin Co(II) Complexes"
    Lena Spillecke*, Shalini Tripathi,Changhyun Koo, Arne Bahr, Abinash Swain, Rajashi Haldar, Mursaleem Ansari, Jerry Jasinski, Gopalan Rajaraman*, Maheswaran Shanmugam*, andRügeler*
    DOI.   
    
    



34. "Deciphering the Role of Anions and Secondary Coordination Sphere in Tuning Anisotropy in Dy(III) Air-Stable D5h SIMs**"
    Dr. Sandeep K. Gupta,Sourav Dey, Dr. Thayalan Rajeshkumar,Prof. Gopalan Rajaraman,Prof. Ramaswamy Murugavel
    DOI  
    
    



35. "Validation of Ab-Initio-Predicted Magnetic Anisotropies and Magneto-structural Correlations in Linear Hetero-trinuclear Dy^III-Ni^II2 Compounds"
    Prof. Dr. Peter Comba,Prof. Dr. Markus Enders,Dr. Michael Großuser,Dr. Markus Hiller,Prof. Dr. Rügeler,Dr. Changhyun Koo,Dr. Dennis Mü Dr. Gopalan Rajaraman,Abinash Swain,Msia Tavhelidse,Prof. Dr. Hubert Wadepohl
    DOI   
    
    



36. "Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters?"
    Lucinda R. B. Wilson a, Marco Coletta a, Reshma Jose b, Gopalan Rajaraman *b, Scott J. Dalgarno *c and Euan K. Brechin
    Dalton Trans., 2021, 50, 17566-17572   
    
    



37. "Attaining record-high magnetic exchange, magnetic anisotropy and blocking barriers in dilanthanofullerenes?"
    Sourav Dey and Gopalan Rajaraman
    Chem. Sci., 2021, 12, 14207-14216   
    
    




2020

[ 2020 ]
38. “Lanthanoid pyridyl-β-diketonate ‘triangles’. New examples of single molecule toroics”
    Chiara Caporale, Alexandre N. Sobolev, Wasinee Phonsri, Keith S. Murray, Abinash Swain, Gopalan Rajaraman, Mark Ian Ogden, Massimiliano Massi and Rebecca Olivia Fuller* 
    Dalton Trans., 2020, DOI: 10.1039/D0DT02855J   
    
    


39. “An approach to estimate the barrier height for magnetisation reversal in {Dy₂} SMMs using ab initio calculations”
    Sourav Dey and Gopalan Rajaraman*
    Dalton Trans., 2020, 49,14781–14785   
    
    


40. “Engineering macrocyclic high performance pentagonal bipyramidal Dy(III) single-ion magnets”
    Angelos B. Canaj, Sourav Dey, Claire Wilson, Oscar Ce´spedes, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2020, 56, 12037-12040.   
    
    


41. “A large axial magnetic anisotropy in trigonal bipyramidal Fe(II)”
    Moya A. Hay, Arup Sarkar, Gavin A. Craig, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2020, 56, 6826-6829.   
    
    


42. “Modulating Magnetic Anisotropy in Ln(III) Single-Ion Magnets Using an External Electric Field”
    Arup Sarkar and Gopalan Rajaraman*
    Chem. Sci., 2020, 11, 10324-10330. (Highlighted as cover page)  
    
    


43. “Enhancing barrier height for Yb(III) single-ion magnets by modulating axial ligand fields”
    Aditya Borah, Sourav Dey, Sandeep Kumar Gupta, Mrinalini Walawalkar, Gopalan Rajaraman* and Ramaswamy Murugavel*
    Chem. Commun., 2020, 56, 11879-11882.  
    
    


44. “Role of Coordination Number and Geometry in Controlling the Magnetic Anisotropy in Fe(II), Co(II) and Ni(II) Single‐Ion Magnets”
    Arup Sarkar, Sourav Dey and Gopalan Rajaraman*
    Chem. Eur. J., 2020, 26, 14036-14058 .  
    
    


45. “Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues.”
    Pankaj Kalita, Naushad Ahmed, Arun Kumar Bar, Sourav Dey, Anukul Jana, Gopalan Rajaraman*, Jean-Pascal Sutter* and Vadapalli Chandrasekhar*
    Inorg. Chem., 2020, 59, 6603−6612.   
    
    


46. “Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co^II complexes”
    Joydev Acharya, Arup Sarkar, Pawan Kumar, Vierandra Kumar, Jessica Flores Gonzalez, Olivier Cador, Fabrice Pointillart*, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
    Dalton Trans., 2020, 49, 4785-4796.   
    
    


47. “A Design Criteria to Achieve Giant Ising‐Type Anisotropy in Co^II‐Encapsulated Metallofullerenes”
    Mukesh Kumar Singh, Pratima Shukla, Munmun Khatua and Gopalan Rajaraman*
    Chem. Eur. J., 2020, 26, 464 – 477.   
    
    


48. “The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L)₂(H₂O)₅]³⁺ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs”
    Ismael F Díaz-Ortega, Juan Manuel Herrera*, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman* and Enrique Colacio*
    Inorg. Chem. Front., 2020, 7, 689–699.   
    
    


49. “There is nothing wrong with being soft: using sulfur ligands to increase axiality in a Dy(III) single-ion magnet”
    Angelos Canaj, Sourav Dey, Oscar Céspedes, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Chem.Commun., 2020, 56, 1533-1536.   
    
    


50. “High-Pressure Crystallographic and Magnetic Studies of Pseudo-D_5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnets”
    Marie S Norre, Chen Gao, Sourav Dey, Sandeep K Gupta, Aditya Borah, Ramaswamy Murugavel, Gopalan Rajaraman and Jacob Overgaard*
    Inorg. Chem., 2020, 59, 717-729.   
    
    


2019

[ 2019 ]
51. “Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets”
    Abinash Swain, Arup Sarkar and Gopalan Rajaraman*
    Chem.Asian J., 2019, 14, 4056–4073.   
    
    


52. “In silico design of pseudo D_5h actinide based molecular magnets: role of covalency in magnetic anisotropy”
    Sourav Dey and Gopalan Rajaraman*
    J. Chem. Sci., 2019, 131, 124.   
    
    


53. “An [Fe^III₃₄] Molecular Metal Oxide”
    Alice E Dearle, Daniel J Cutler, Hector WL Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael F Diaz‐Ortega, Gary S Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman*, Jürgen Schnack*, Leroy Cronin and Euan K Brechin*
    Angew.Chem. Int. Ed., 2019, 58, 16903–16906.   
    
    


54. “Magnetic Properties of a Family of [Mn^III₄Ln^III₄] Wheel Complexes: An Experimental and Theoretical Study”
    Gavin A Craig, Gunasekaran Velmurugan, Claire Wilson, Rafael Valiente, Gopalan Rajaraman* and Mark Murrie*
    Inorg. Chem., 2019, 58, 13815-13825.   
    
    


55. “Insight into D_6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single‐Ion Magnets”
    Angelos B Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Angew. Chem. Int. Ed., 2019, 58, 14146 –14151.   
    
    


56. “{Mn^III₂Ln^III₂} (Ln= Gd, La or Y) butterfly complexes: Ferromagnetic exchange observed between bis-μ-alkoxo bridged manganese(III) ions”
    Kuduva R Vignesh, Robert BC Martin, Gary Miller, Gopalan Rajaraman*, Keith S Murray* and Stuart K Langley*
    Polyhedron, 2019, 170, 508–514.   
    
    


57. “Magnetic Anisotropy in Co^IIX₄ (X=O, S, Se) Single‐Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect”
    Arup Sarkar, Subrata Tewary, Shwetali Sinkar and Gopalan Rajaraman*
    Chem. Asian J., 2019, 14, 4696 – 4704.   
    
    


58. “Theoretical Studies on Trinuclear {Mn^III₂Gd^III} and Tetranuclear {Mn^III₂Gd^III₂} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto–Structural Correlations“
    Thayalan Rajeshkumar, Reshma Jose, Premaja R Remya and Gopalan Rajaraman*
    Inorg. Chem., 2019, 58, 11927-11940.   
    
    


59. ‘Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes”
    Shalini Tripathi, Shefali Vaidya, Kamal Uddin Ansari, Naushad Ahmed, Eric Rivière, Lena Spillecke, Changhyun Koo, Rüdiger Klingeler, Talal Mallah*, Gopalan Rajaraman* and Maheswaran Shanmugam*
    Inorg. Chem., 2019, 58, 14, 9085-9100.   
    
    


60. “Slow Magnetic Relaxation in Dinuclear Co^IIY^III Complexes”
    Joydev Acharya, Abinash Swain, Amit Chakraborty, Vierandra Kumar, Pawan Kumar, Jessica Flores Gonzalez, Olivier Cado, Fabrice Pointillart*, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
    Inorg. Chem., 2019, 58, 10725-10735.   
    
    


61. “New examples of triangular terbium(III) and holmium(III) and hexagonal dysprosium(III) single molecule toroics”
    Stuart K. Langley, Kuduva R. Vignesh, Tulika Gupta, Christopher J. Gartshore, Gopalan Rajaraman*, Craig M. Forsyth and Keith S. Murray*
    Dalton Trans., 2019, 48, 15657-15667.   
    
    


62. “A single-ion single-electron cerrous magnet”
    Sandeep K. Gupta, Swaminathan Shanmugan, Thayalan Rajeshkumar, Aditya Borah, Marko Damjanović, Michael Schulze, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Ramaswamy Murugavel *
    Dalton Trans., 2019, 48, 15928-15935.   
    
    


63. “Microwave assisted synthesis of heterometallic 3d–4f M₄Ln complexes”
    L. Rosado Piquer, Sourav Dey, L. Castilla-Amorós, S. J. Teat, J. Cirera, Gopalan Rajaraman and E. C. Sañudo*
    Dalton Trans., 2019, 48, 12440-12450.   
    
    


64. “Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(II) complexes”
    Moya A. Hay, Arup Sarkar, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Dalton Trans., 2019, 48, 15480-15486.   
    
    


65. “Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn₁₉} cluster on a Au(111) surface: is the Au(111) surface innocent?”
    Rizwan Nabi and Gopalan Rajaraman*
    Chem. Commun., 2019, 55, 8238-8241.   
    
    


66. “Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the toroidic ground state in the Tb^III analogue”
    Sourav Biswas, Pawan Kumar, Abinash Swain, Tulika Gupta, Pankaj Kalita, Subrata Kundu, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
    Dalton Trans., 2019, 48, 6421-6434.   
    
    


67. “Mechanism of magnetisation relaxation in {M^III₂Dy^III₂} (M = Cr, Mn, Fe, Al) “Butterfly” complexes: how important are the transition metal ions here?”
    Yan Peng, Mukesh Kumar Singh, Valeriu Mereacre, Christopher E Anson, Gopalan Rajaraman* and Annie K. Powell*
    Chem. Sci., 2019, 10, 5528–5538.   
    
    


68. “Boosting axiality in stable high-coordinate Dy(III) single-molecule magnets”
    Angelos B. Canaj, Mukesh Kumar Singh, Emma Regincós Marti, Marko Damjanović, Claire Wilson, Oscar Céspedes,Wolfgang Wernsdorfer, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2019, 55, 5950-5953.   
    
    


69. “How Important Is the Coordinating Atom In Controlling Magnetic Anisotropy in Uranium(III) Single-Ion Magnets? A Theoretical Perspective”
    Sourav Dey, Gunasekaran Velmurugan and Gopalan Rajaraman*
    Dalton Trans., 2019, 48, 8976–8988.   
    
    


70. “In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II)”
    Moya A. Hay, Arup Sarkar, Gavin A. Craig, Lakshmi Bhaskaran, Joscha Nehrkorn, Mykhailo Ozerov, Katie E. R. Marriott, Claire Wilson, Gopalan Rajaraman* Stephen Hill * and Mark Murrie *
    Chem. Sci., 2019,10, 6354–6361.   
    
    


71. “Theoretical Studies on Hexanuclear [M₃(_μ3-O/OH)]₂ (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, MagneticAnisotropy, and Magneto-Structural Correlations”
    Mukesh Kumar Singh and Gopalan Rajaraman*
    Inorg. Chem., 2019, 58, 3175–3188.   
    
    


72. “Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {Ln^III₆}(Ln= Tb, Dy, Ho and Er) Wheels”
    Stuart Langley*, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman* and Keith Murray*
    Chem. Eur. J., 2019, 25, 4156-4165.   
    
    


73. “Lanthanide complexes as molecular dopants for realizing air-stable n-type graphene logic inverters with symmetric transconductance”
    Ashwini Gajarushi, Mohd Wasim, Rizwan Nabi, Kancharlapalli Srinivasu, Ramgopal Rao, Gopalan Rajaraman*, Chandramouli Subramaniam* and Maheswaran Shanmugam*
    Mater. Horiz., 2019, 6, 743-750.   
    
    

2018

[ 2018 ]
74. "Thermally-Induced Spin Crossover and LIESST Effect in the Neutral [Fe^II(Mebik)₂(NCX)₂] Complexes: Variable-Temperature Structural, Magnetic, and Optical Studies (X = S, Se; ^Mebik = bis(1-methylimidazol-2- yl)ketone)"
    Siddhartha De, Lise-Marie Chamoreau, Hasnaa El Said, Yanling Li, Alexandrine Flambard, Marie-Laure Boillot *, Subrata Tewary, Gopalan Rajaraman* and Rodrigue Lescouëzec*
    Front. Chem. ,2018, 6, 326–341.  
    
    


75. “A Chiral Bipyrimidine-Bridged Dy₂ SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO₆N₂ Coordination Sphere and the Anisotropy Barrier”
    Ismael F Díaz-Ortega, Juan Manuel Herrera, Álvaro Reyes Carmona, Jose Ramon Galan-Mascaros, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman* and Enrique Colacio*
    Front Chem., 2018, 6, 537.  
    
    


76. “Trapping of a Pseudotetrahedral Co^IIO₄ Core in Mixed-Valence Mixed-Geometry [Co₅] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism”
    Krishna Chattopadhyay, María José Heras Ojea, Arup Sarkar, Mark Murrie*, Gopalan Rajaraman* and Debashis Ray*
    Inorg. Chem., 2018, 57, 13176−13187.  
    
    


77. “Experimental and theoretical exploration of magnetic exchange interactions and single molecule magnetic behaviour of bis(η¹:η²:µ²-carboxylate) Gd^III₂/Dy^III₂ systems”
    Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal, Gopalan Rajaraman* and Sasankasekhar Mohanta*
    Dalton Trans., 2018, 47,11455-11469.  
    
    


78. “Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets”
    Angelos B. Canaj , Mukesh Kumar Singh, Claire Wilson, Gopalan Rajaraman* and Mark Murrie*
    Chem. Commun., 2018, 54,8273-8276.  
    
    


79. “Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy”
    Stuart K. Langley*, Kuduva R. Vignesh, Kerey Holton, Sophie Benjamin, Gary B. Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
    Inorganics, 2018, 6, 61-77.  
    
    


80. “Heterometallic 3d–4f single molecule magnets containing diamagnetic metal ions”
    Amit Chakraborty, Joydeb Goura, Pankaj Kalita, Abinash Swain, Gopalan Rajaraman and Vadapalli Chandrasekhar*
    Dalton Trans., 2018, 47, 8841–8864.  
    
    


81. “Magnetic Anisotropy, Magneto‐Structural Correlations and Mechanism of Magnetic Relaxation in {Dy^IIIN₈} complexes: A Theoretical Perspective”
    Tulika Gupta and Gopalan Rajaraman*
    Eur. J. Inorg. Chem., 2018, 3402–3412.  
    
    


82. “Rationalizing the Sign and Magnitude of the Magnetic Coupling and Anisotropy in Dinuclear Manganese(III) complexes”
    Kuduva R. Vignesh, Stuart K. Langley*, Christopher J. Gartshore, Ivana Borilović, Craig M. Forsyth, Gopalan Rajaraman* and Keith S. Murray*
    Dalton Trans., 2018, 47, 11820–11833.  
    
    


83. “A simple methodology for constructing ferromagnetically coupled Cr(III) compounds”
    Hector W. L. Fraser, Lucy Smythe, Sourav Dey, Gary S. Nichol, Stergios Piligkos, Gopalan Rajaraman* and Euan K. Brechin*
    Dalton Trans., 2018, 47, 8100-8109.  
    
    


84. “Deciphering the Origin of Invariance in Magnetic Anisotropy in {Fe^IIS₄} Complexes: A Theoretical Perspective”
    Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan Rajaraman*
    Dalton Trans., 2018, 47, 9980–9984.  
    
    


85. “Designing a Dy₂ Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts”
    Ismael F. Díaz-Ortega, Juan Manuel Herrera*, Daniel Aravena, Eliseo Ruiz, Tulika Gupta, Gopalan Rajaraman*, H. Nojiri* and Enrique Colacio*
    Inorg. Chem., 2018, 57, 6362-6375.  
    
    


86. “Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets”
    Arun Kumar Bar, Pankaj Kalita, Mukesh Kumar Singh, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
    Coord.Chem. Rev., 2018, 36, 163-216.   
    
    


87. “Role of Ab initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets”
    Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman*
    Organomettalic MagnetsEdited by V. Chandrasekhar and F. Pointillart Springer International Publications, 2018, DOI:10.1007/3418_2018_5.  
    
    


88. “Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/alkoxide Bridged Mn^IIILn^III-Complexes: On the Nature of the Magnetic Exchange and Magnetic Anisotropy”
    Mikko M. Hänninen*, Antonio J. Mota, Reijo Sillanpää, Sourav Dey, Gunasekaran Velmurugan, Gopalan Rajaraman* and Enrique Colacio*
    Inorg. Chem., 2018, 57, 3683-3698.   
    
    


89. “Substituted versus Naked Thiourea Ligand containing Pseudo-Tetrahedral Co(II) complexes: A comparative study on its magnetization relaxation dynamics phenomenon”
    Shefali Vaidya, Pragya Shukla, Shalini Tripathi, Eric Rivière, Talal Mallah*, Gopalan Rajaraman* and Maheswaran Shanmugam*
    Inorg. Chem., 2018, 57, 3371–3386.  
    
    


90. “Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear Cu^II-Gd^III-Cu^II Complexes: Combined DFT and Experimental Studies”
    Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Saurabh Kumar Singh and Gopalan Rajaraman*
    Inorg. Chem., 2018, 57, 1846-1858.  
    
    


91. “Is strong axial crystal-field the only essential condition for large magnetic anisotropy barrier? The case of non-Kramers Ho(III) versus Tb(III)”
    Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
    Dalton Trans., 2018, 47, 357-366.  
    
    


92. “Slow Magnetic Relaxation and Single Molecule Toroidal Behaviour in a Family of Heptanuclear {Cr^IIILn^III₆} (Ln = Tb, Ho, and Er) Complexes”
    Kuduva R. Vignesh, Stuart K. Langley, Abinash Swain, Boujemaa Moubaraki, Marko Damjanovic, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Keith S. Murray*
    Angew. Chem. Int. Ed., 2018, 130, 779-784.  
    
    


93. “Understanding the Mechanism of Magnetic Relaxation in Pentanuclear {Mn^IVMn^III₂Ln^III₂} Single-Molecule Magnets”
    Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
    Inorg. Chem. , 2018, 57, 414-428.   
    
    


94. “Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(II) under high pressure”
    Gavin A. Craig, Arup Sarkar, Christopher H. Woodall, Moya A. Hay, Katie E. R. Marriott, Konstantin V. Kamenev, Stephen A. Moggach, Euan K. Brechin, Simon Parsons,* Gopalan Rajaraman* and Mark Murrie*
    Chem.Sci., 2018, 9, 1551-1559.   
    
    


95. “Solution and Solid-Study of the Spin-Crossover [Fe^II(R-bik)₃](BF₄)₂ complexes [R = Me, Et, Vinyl]”
    Siddhartha De, Subrata Tewary, Delphine Garnier, Yanling Li, Goeffrey Gontard, Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot, Gopalan Rajaraman* and Rodrigue Lescouëzec*
    Chem. Eur. J., 2018, 414-428.  
    
    


2017

[ 2017 ]
96. “Ferrotoroidic ground state in a heterometallic Cr^IIIDy^III₆ complex displaying slowmagnetic relaxation”
    Kuduva R. Vignesh, Alessandro Soncini*, Stuart K. Langley, Wolfgang Wernsdorfer, Keith S. Murray* and Gopalan Rajaraman*
    Nat. Commun., 2017, 8, 1023-1034.  
    
    


97. “Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies”
    Apoorva Upadhyay, Kuduva R. Vignesh, Chinmoy Das, Saurabh Kumar Singh, Gopalan Rajaraman* and Maheswaran Shanmugam*
    Inorg. Chem., 2017, 56, 14260–14276.  
    
    


98. “Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes”
    Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan and Gopalan Rajaraman*
    Dalton Trans., 2017, 46, 11913-11924.  
    
    


99. “Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral Co^II Complexes”
    Shefali Vaidya, Saurabh K. Singh, Pragya Shukla, Gopalan Rajaraman* and Shanmugam, Maheswaran*
    Chem. Eur. J., 2017, 23, 9546-9559.  
    
    


100. “Design of a family of Ln₃ triangles with the HAT ligand (1,4,5,8,9,12-hexaazatriphenylene): Single-Molecule Magnetism”
     Ismael F. Díaz-Ortega, Juan Manuel Herrera*, Tulika Gupta, Gopalan Rajaraman*, Hiroyuki Nojiri* and Enrique Colacio*
     Inorg. Chem., 2017, 56, 5594-5610.  
     
     


101. “Halogen substitution effects on N₂O Schiff base ligands in unprecedented abrupt Fe(II) spin crossover complexes ”
     Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Gopalan Rajaraman, Casey G. Davies, Guy N. L. Jameson, Boujemaa Moubaraki, Jas S. Ward, Paul E. Kruger, Guillaume Chastanet and Keith S. Murray*
     Chem. Eur.J., 2017, 23, 7052-7065.  
     
     


102. “Role of the diamagnetic Zinc(II) ion in determining the electronic structure of lanthanide single-ion magnets”
     Apoorva Upadhyay, Chinmoy Das, Shefali Vaidya, Saurabh Kumar Singh, Tulika Gupta, Ranajit Mondol, Stuart K Langley, Keith S Murray, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2017, 23, 4903-4916.  
     
     


103. “What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn₂^IIMn₂^III} Single-Molecule Magnets?”
     Kuduva R. Vignesh, Stuart K. Langley, Christopher J. Gartshore, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Inorg. Chem., 2017, 56, 1932-1949.  
     
     


104. “Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {Co^III₂Ln^III₂} (Ln = Dy, Tb, Ho) “Butterfly” Complexes”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray* and Gopalan Rajaraman*
     Inorg. Chem., 2017, 56 (5), 2518-2532.  
     
     


105. “Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear (TM^III₄Dy^III₄) (TM=Co and Cr) Single-Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray* and Gopalan Rajaraman*
     Chem. Eur. J., 2017, 23, 1654-1666.  
     
     


2016

[ 2016 ]
106. “Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln₄ Complexes”
     Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas, Gopalan Rajaraman* and Vadapalli Chandrasekhar*
     Chem. Eur. J., 2016, 22, 18532-18550.  
     
     


107. “Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in Suppressing Zero-field Tunnelling in {3d-4f} SMMs”
     Tulika Gupta, Mohammad Faizan Beg and Gopalan Rajaraman*
     Inorg. Chem.,2016, 55, 11201–11215.  
     
     


108. “Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isostructural Ln₂ (Ln=Dy, Gd) Complexes”
     Soumya Mukherjee, Jingjing Lu, Gunasekaran Velmurugan, Shweta Singh, Gopalan Rajaraman*, Jinkui Tang* and Sujit K. Ghosh*
     Inorg. Chem., 2016, 55, 11283-11298.  
     
     


109. "What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?"
     Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K. Langley, Keith S. Murray, Yanhua Lan,Wolfgang Wernsdorfer, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Inorg. Chem., 2016, 55, 9564-9578.  
     
     


110. “Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated Ln(III) (Ln=Tb, Dy, Ho, Er) complexes”
     Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman*
     J. Chem. Sci., 2016, 128, 1615-1630.  
     
     


111. “Modelling spin Hamiltonian parameters of molecular nanomagnets”
     Tulika Gupta and Gopalan Rajaraman*
     Chem. Commun., 2016, 52, 8972-9008.  
     
     


112. “Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations”
     Mukesh Kumar Singh and Gopalan Rajaraman*
     Chem. Commun., 2016, 52, 14047-14050.  
     
     


113. “Enhancement of Tb^III-Cu^II Single-Molecule Magnet Performance through Structural Modification”
     Maria Jose Heras Ojea, Victoria A. Milway, Gunasekaran Velmurugan, Lynne H. Thomas, Simon J. Coles, Claire Wilson, Wolfgang Wernsdorfer, Gopalan Rajaraman* and Mark Murrie*
     Chem. Eur. J., 2016, 22, 12839-12848.  
     
     


114. “Effect of Ligand Substitution around the Dy^III on the SMM Properties of Dual-Luminescent Zn–Dy and Zn–Dy–Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study”
     Jean Pierre Costes, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine Duhayon, Gopalan Rajaraman* and Enrique Colacio*
     Inorg. Chem., 2016, 55, 4428-4440.  
     
     


115. “An unprecedented zero field neodymium(III) single-ion magnet based on a phosphonic diamide”
     Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
     Chem. Commun., 2016, 52, 7168-7171.  
     
     


116. “Theoretical Insights into the Origin of Magnetic Exchange and Magnetic Anisotropy in {Re^IV-M^II} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets”
     Saurabh Kumar Singh, Kuduva R. Vignesh,Velloth Archana and Gopalan Rajaraman*
     Dalton Trans., 2016, 45, 8201-8214.  
     
     


117. “An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking Temperature”
     Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* and Ramaswamy Murugavel*
     Chem. Sci., 2016, 7, 5181-5191.  
     
     


118. “Self Limiting Atomic Layer Deposition of Al₂O₃ on Perovskite surfaces: A Reality?”
     Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
     Nanoscale, 2016, 8, 7459-7465.  
     
     


119. “Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Nat. Commun., 2016, 7, 10669-10677.  
     
     


120. “Role of Magnetic Exchange Interactions in the Magnetization Relaxation of 3d-4f Single-Molecule Magnets: A Theoretical Perspective”
     Saurabh Kumar Singh, Mohammad Faizan Beg and Gopalan Rajaraman*
     Chem. Eur. J., 2016, 22, 672-680.  
     
     


2015

[ 2015 ]
121. “Record high magnetic exchange and magnetization blockade in Ln₂@C₇₉N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective”
     Mukesh Kumar Singh, Neeraj Yadav and Gopalan Rajaraman*
     Chem. Commun., 2015, 51, 17732-17735.  
     
     


122. “Switching the orientation of Jahn-Teller axes in oxime-based Mn^III dimers and its effect upon magnetic exchange: a combined experimental and theoretical study”
     Priyanka Comar, Thayalan Rajeshkumar, Gary S. Nichol, Mateusz B. Pitak, Simon J. Coles, Gopalan Rajaraman* and Euan K. Brechin*
     Dalton Trans. , 2015, 44, 19805-19811.  
     
     


123. “Large Hexadecametallic {Mn^III-Ln^III} Wheels: Synthesis, Structural, Magnetic, and Theoretical Characterization”
     Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*
     Chem. Eur. J. , 2015, 21, 16364-16369.  
     
     


124. “Carboxylate free μ-oxo bridged ferric wheel with a record exchange coupling”
     Naushad Ahmed, Apoorva Upadhyay, Thayalan Rajeshkumar, Shefali Vaidya, Jurgen Schnack, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Dalton Trans. , 2015, 44, 18743-18747.  
     
     


125. “Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal Magnetic Moments in a Family of Ln₄ Sqaures.”
     Chinmoy Das, Shefali Vaidya, Tulika Gupta, Jamie M. Frost, Mattia Righi, Euan K. Brechin, Marco Affronte*, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2015, 21, 15639-15650.  
     
     


126. “Analysis of the Role of Peripheral Ligands coordinated to Zn(II) in Enhancing the Energy Barrier in Luminescent Linear Trinuclear Zn-Dy-Zn Single-Molecule Magnets.”
     Jean Pierre Costes*, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine Duhayon, Gopalan Rajaraman* and Enrique Colacio*
     Chem. Eur. J., 2015, 21, 15785-15796.  
     
     


127. "Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from ab initio calculations."
     Saurabh Kumar Singh, Tulika Gupta, Liviu Ungur* and Gopalan Rajaraman*
     Chem. Eur. J., 2015, 21, 13812-13819.  
     
     


128. “Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of an unusual family of Cu^II wheels derived from functionalised phenolic oximes”
     Jamie M. Frost, Robert J. Stirling, Sergio Sanz, Nidhi Vyas, Gary S. Nichol, Gopalan Rajaraman* and Euan K. Brechin*
     Dalton Trans., 2015, 44, 10177-10187.  
     
     


129. “Inducing Magnetic Communication in Caged Dinuclear Co(II) Systems”
     Judith Caballero-Jiménez, Fatemah Habib, Daniel Ramírez-Rosales, Rafael Gande-Aztatzi, Gabriel Merino, Ilia Korobkov, Mukesh K. Singh, Gopalan Rajaraman, Yasmi Reyes-Ortega and Muralee Murugesu*
     Dalton Trans., 2015, 44, 8649-8659.   
     
     


130. “Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study”
     Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Commun., 2015, 51, 6137-6140.  
     
     


131. “Theoretical studies on polynuclear {Cu^II₅Gd^III_n} clusters (n = 4, 2): Towards understanding their large magnetocaloric effect”
     Thayalan Rajeshkumar, Harshini V. Annadata, Marco Evangelisti, Stuart K. Langley, Nicholas F. Chilton, Keith S. Murray and Gopalan Rajaraman*
     Inorg. Chem., 2015, 54, 1661-1670.  
     
     


132. “Neutral diiron(iii) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: Reactivity of an iron(i) dimer towards chalcogens”
     Lea Fohlmeister, Kuduva R. Vignesh, Florian Winter, Boujemaa Moubaraki, Gopalan Rajaraman*, Rainer Pöttgen, Keith S. Murraya and Cameron Jones*
     Dalton Trans., 2015,44, 1700-1708.  
     
     


133. “Discrete {Gd^III₄M} (M = Gd^III or Co^II) pentanuclear complexes: a new class of metal-organophosphate molecular coolers”
     Sandeep K. Gupta, Aijaz A. Dar, Thayalan Rajeshkumar, Subramaniam Kuppuswamy, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman and Ramaswamy Murugavel*
     Dalton Trans., 2015, 44, 5961-5965.  
     
     


134. “Can CH⋯π interactions be used to design single-chain magnets?”
     Mukesh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2015,21, 980-983.  
     
     


135. “What controls the magnetic exchange interaction in mixed- And homo-valent Mn₇ Disc-Like Clusters? A Theoretical Perspective”
     Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray and Gopalan Rajaraman*
     Chem. Eur. J., 2015, 21, 2881-2892.  
     
     


136. “A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes”
     Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata Tewary, Stuart. K. Langley, James P. S. Walsh, Keith S. Murray, Gopalan Rajaraman* and Maheswaran. Shanmugam*
     Chem. Commun., 2015, 51, 3739-3742.  
     
     

[ 2014 ]

[ 2014 ]


137. “Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates”
     Ian A. Gass, Subrata Tewary, Gopalan Rajaraman, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Guillaume Chastanet, Jean-Francois Létard and Keith S. Murray*
     Inorg. Chem., 2014, 53, 5055–5066.   
     
     


138. “Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective”
     Saurabh Kumar Singh, Tulika Gupta, Maheswaran Shanmugam* and Gopalan Rajaraman*
     Chem. Commun., 2014, 50, 15513-15516.   
     
     


139. “Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion”
     Apoorva Upadhyay, Saurabh Kumar Singh, Chinmoy Das, Ranajit Mondol, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*and Maheswaran Shanmugam*
     Chem. Commun., 2014, 50, 8838-8841. (Highlighted as COVER PAGE)   
     
     


140. “High nuclearity Ni(II) cages from hydroxamate Ligands”
     Cecelia McDonald, Sergio Sanz, Euan K. Brechin, Mukesh Kumar Singh, Gopalan Rajaraman*, Declan Gaynor* and Leigh F. Jones
     RSC Adv., 2014, 4, 38182-38191.   
     
     


141. “How Strongly the Magnetic Anisotropy and the Coordination Numbers are Correlated in Lanthanide Based Molecular Magnets?”
     Tulika Gupta and Gopalan Rajaraman*
     J. Chem. Sci., 2014, 126, 1569-1579.   
     
     


142. “Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion Magnets”
     Saurabh Kumar Singh, Tulika Gupta and Gopalan Rajaraman*
     Inorg. Chem., 2014, 53, 10835-10845.   
     
     


143. “Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of Structural Diversity and the Structural Distortions”
     Saurabh Kumar Singh, Prashi Badkur, Tulika Gupta and Gopalan Rajaraman*
     Chem. Eur. J., 2014,20, 10305-10313.   
     
     


144. “Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on HOPG”
     María José Heras-Ojea, Daniel Reta Mañeru, Lidia Rosado, Juan Rubio Zuazo, German R. Castro, Subrata Tewary, Gopalan Rajaraman, Guillem Aromí, ErikaJiménez and E. Carolina Sañudo*
     Chem. Eur. J., 2014, 20, 10439-10445.   
     
     


145. “Magnetic exchange in {Gd^III–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations”
     Tulika Gupta, Thayalan Rajeshkumar and Gopalan Rajaraman*
     Phys. Chem. Chem. Phys., 2014, 16, 14568-14577.  
     
     


146. “Hydroxo-Bridged Dimers of Oxo-Centered Ruthenium(III) Triangle: Synthesis and Spectroscopic and Theoretical Investigations”.
     Apoorva Upadhyay, Jitendrasingh Rajpurohit, Mukesh Kumar Singh, Richa Dubey, Anant Kumar Srivastava, Ashutosh Kumar, Gopalan Rajaraman* and Maheswaran Shanmugam*
     Chem. Eur. J., 2014, 20, 6061-6070.   
     
     


147. “Combining Complementary Ligands into one Framework for the Construction of a Ferromagnetically Coupled [Mn^III₁₂] Wheel”.
     Sergio Sanz, Jamie M. Frost, Thayalan Rajeshkumar, Scott J. Dalgarno, Gopalan Rajaraman*, Wolfgang Wernsdorfer, Jürgen Schnack*, Paul. J. Lusby and Euan K. Brechin*
     Chem. Eur. J., 2014, 20, 3010–3013.   
     
     


148. “Innentitelbild:Fluoride-Bridged {Gd^III₃M^III₂} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants”
     Kasper S. Pedersen, Giulia Lorusso, Juan José Morales, Thomas Weyhermüller, Stergios Piligkos, Saurabh Kumar Singh, Dennis Larsen, Magnus Schau-Magnussen, Gopalan Rajaraman, Marco Evangelisti* and Jesper Bendix*
     Angew. Chem. Int. Ed., 2014, 126, 2394–2397.   
     
     


149. “Probing the Origin of Magnetic Anisotropy in a Dinuclear {Mni^IIICu^II} Single-Molecule Magnet: The Role of Exchange Anisotropy”.
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2014, 20, 5214-5218.  
     
     


150. “Can anisotropic exchange be reliably calculated using density functional methods? A case study on Trinuclear Mn^III-M^III-Mn^III (M=Fe, Ru and Os) Cyanometalate SMMs?”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Chem. Eur. J., 2014, 20, 113-123.  
     
     


[ 2013 ]

[ 2013 ]


151. “Syntheses, Structures, Magnetic Properties and Density Functional Theoretical Magneto-Structural Correlations of Bis(m-Phenoxo) and Bis(m-Phenoxo)-m-Acetate Dinuclear Fe^IIINi^II Compounds Derived from a Tetraiminodiphenolate Macrocyclic Ligand”
     Susanta Hazra, Sagarika Bhattacharya, Mukesh Kumar Singh, Luca Carrella, Eva Rentschler, Gopalan Rajaraman* and Sasankasekhar Mohanta*
     Inorg. Chem., 2013, 52, 12881-12892.   
     
     


152. “Enhancing the double exchange interaction in a mixed valence {V^III–V^II} pair: a theoretical perspective”
     Soumen Ghosh, Saurabh Kumar Singh, Subrata Tewary and Gopalan Rajaraman*
     Dalton Trans., 2013, 42, 16490-16493.   
     
     


153. “Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II) derivatives: magnetism,photomagnetism and cooperativity”
     Hayley S. Scott, Tamsyn M. Ross,Nicholas F. Chilton, Ian A. Gass, Boujemaa Moubaraki, Guillaume Chastanet, Nicolas Paradis, Jean-François Lètard, Kuduva R. Vignesh, Gopalan Rajaraman, Stuart R. Batten and Keith S. Murray*
     Dalton Trans., 2013, 42, 16494-16509. (Hot article)   
     
     


154. “From antiferromagnetic to ferromagnetic exchange in a family of oxime based Mn^III dimers: a magneto-structural study”
     Wdeson P. Barros, Ross Inglis, Gary S. Nichol, Thayalan Rajeshkumar, Gopalan Rajaraman*, Stergios Piligkos, Humberto O. Stumpf* and Euan K. Brechin*
     Dalton Trans., 2013, 42, 16510-16517.   
     
     


155. “Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides”
     Ian A. Gass, Subrata Tewary, Ayman Nafady, Nicholas. F. Chilton, Christopher J. Gartshore, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Alan M. Bond, John F. Boas, Si-Xuan Guo, Gopalan Rajaraman and Keith S. Murray*
     Inorg. Chem., 2013, 52, 7557-7572.   
     
     


156. “Angular dependence of the exchange interaction in fluoride-bridged Gd^III–Cr^III complexes”
     Saurabh Kumar Singh, Kasper S. Pedersen, Marc Sigrist, Christian Aa. Thuesen, Magnus Schau-Magnussen, Hannu Mutka, Stergios Piligkos, Høgni Weihe, Gopalan Rajaraman* and Jesper Bendix*
     Chem. Comm., 2013, 49, 5583-5585.   
     
     


157. “Computational Studies on SAMs of {Mn₆} SMMs on Au(111): Do properties change upon grafting?”
     Federico Totti*, Gopalan Rajaraman, Marcella Iannuzzi and Roberta Sessoli
     J. Phys. Chem. C., 2013, 117, 7186-7190.   
     
     


158. “Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal Substitution on the Effective Exchange Interaction”
     Saurabh Kumar Singh, Thayalan Rajeshkumar, Vadapalli Chandrasekhar and Gopalan Rajaraman*
     Polyhedron., 2013, 66, 81-86.   
     
     


159. "Iron(II) Complexes of Two Amine/Imine N₅ Chelate Ligands Containing a 1,4-Diazepane Core – To Crossover or Not To Crossover”
     Marc Schmidt, Dennis Wiedemann, Boujemaa Moubaraki, Nicholas F. Chilton, Keith S. Murray, Kuduva R. Vignesh, Gopalan Rajaraman and Andreas Grohmann*
     Eur. J. Inorg. Chem., 2013, 5, 958-967.   
     
     


160. “Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron Nitroxide Complexes”
     Subrata Tewary, Ian A. Gass, Keith S. Murray* and Gopalan Rajaraman*
     Eur. J. Inorg. Chem., 2013, 5-1024.   
     
     


161. “Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-4f} pair: A case study on dinuclear{V(IV)-Gd(III)} complexes”
     Saurabh Kumar Singh and Gopalan Rajaraman*
     Dalton Trans., 2013, 42, 3623-3630.   
     
     


162. “Synthetic, structural, spectroscopic and theoretical study of a Mn(III)–Cu(II) dimer containing a Jahn–Teller compressed Mn ion”
     Nelly Berg, Thomas N. Hooper, Junjie Liu, Christopher C. Beedle, Saurabh Kumar Singh, Gopalan Rajaraman*, Stergios Piligkos, Stephen Hill*, Euan K. Brechin* and Leigh F. Jones*
     Dalton Trans., 2013, 42, 207-216.   
     
     


163. “A Computational Perspective on Magnetic Coupling, Magneto-structural Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {Gd^III- Gd^III} Pair”
     Thayalan Rajeshkumar, Saurabh Kumar Singh and Gopalan Rajaraman*
     Polyhedron, 2013, 52, 1299-1305. (Invited Werner’s special issue)   
     
     


[ 2012 ]

[ 2012 ]


164. “A classification of spin frustration in molecular magnets from a physical study of large odd-numbered-metal, odd electron rings”
     Michael L. Baker, Grigore A. Timco, Stergios Piligkos, c Jennifer Mathieson, Hannu Mutka, Floriana Tuna, Piotr Kozłowski, Michał Antkowiak, Tatiana Guidi, Tulika Gupta, Harapriya Rath, Robert J. Woolfson, Grzegorz Kamieniarz, Robin G. Pritchard, Høgni Weihe, Leroy Cronin, Gopalan Rajaraman, David Collison, Eric J. L. McInnes and Richard E. P. Winpenny*
     Proc. Natl. Acad. Sci., 2012, 109, 19113-19118.   
     
     


165. “Is radical bridge a route to strong exchange interactions in lanthanide complexes? A Computational Examination”
     Thayalan Rajeshkumar and Gopalan Rajaraman*
     Chem.Comm.,2012, 48, 7856-7858.   
     
     


166. “What controls the magnetic interaction in bis-m-alkoxo Mn(III) dimers? A combined experimental and theoretical exploration”
     Nelly Berg, Thayalan Rajeshkumar, Stephanie M. Taylor, Euan. K. Brechin, Gopalan Rajaraman* and Leigh F. Jones*
     Chem. Eur. J., 2012, 18, 5906-5918.   
     
     

[ 2011 ]

[ 2011 ]


167. “Density functional studies on dinuclear {Ni^IIGd^III} and trinuclear {Ni^IIGd^IIINi^II} complexes: magnetic exchange and magneto-structural maps”
     Saurabh Kumar Singh, Neeraj Kumar Tibrewal and Gopalan Rajaraman*
     Dalton Trans. , 2011, 40, 10897-10906.   
     
     


168. “Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged μ-Phenoxo-μ(1,1)-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration”
     Sujit Sasmal, Susanta Hazra, Parimal Kundu, Supriya Dutta, Gopalan Rajaraman*, E Carolina Sañudo* and Sasankasekhar Mohanta*
     Inorg. Chem., 2011, 50, 7257-7267.   
     
     


169. “A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization”
     Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi and Federico Totti*,
     Phys. Chem. Chem. Phys, 2011, 13, 3886-3895.   
     
     


[ 2010 ]

[ 2010 & prior ]


170. “A DFT exploration of the organization of thiols on Au(111): a route toself-assembled monolayer of magnetic molecules”
     Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi and Federico Totti*.
     J. Mat. Chem., 2010, 20, 10747-10754.   
     
     




Publications from abroad



171. “Theoretical methods enlighten magnetic properties of a family of Mn₆ single-molecule magnets”
     Eduard Cremades, Joan Cano, Eliseo Ruiz*, Gopalan Rajaraman*, Constantinos J Milios and E. K. Brechin*
     Inorg. Chem. , 2009, 48, 8012-8019.   
     
     


172. “EPR Spectroscopy of a Family of Cr^III₇M^II (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States”
     Stergios Piligkos*, Høgni Weihe, Eckhard Bill, Frank Neese, Hassane El Mkami, Graham M. Smith, David Collison, Gopalan Rajaraman, Grigore A. Timco, Richard E. P. WinpennyandEric J. L. McInnes
     Chem. Eur. J., 2009, 15, 3152-3167.   
     
     


173. “Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations”
     Gopalan Rajaraman*, Federico Totti, Alessandro Bencini, Andrea Caneschi, Roberta Sessoli and Dante Gatteschi
     Dalton Trans. ,2009, 3153-3161.   
     
     


174. “Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals”
     Alessandro Bencini, Gopalan Rajaraman, Federico Totti* and Matteo Tusa
     Superlattice Mircrost., 2009, 46, 4-9.   
     
     


175. “Trinuclear {M¹}CN{M²}₂ Complexes (M¹ = Cr^III, Fe^III, Co^III; M² = Cu^II, Ni^II, Mn^II). Are Single Molecule Magnets Predictable?”
     Mihail Atanasov, Christoph Busche, Peter Comba*, Fadi El Hallak, Bodo Martin, Gopalan Rajaraman, Joris van Slageren, and Hubert Wadepoh
     Inorg. Chem., 2008, 47, 8112-8125.   
     
     


176. “Studies of a linear single-molecule magnet”
     Alessandro Prescimone, Joanna Wolowska, Gopalan Rajaraman, Simon Parsons, Wolfgang Wernsdorfer, Murali Murugesu, Geroge Christou, Stergios Piligkos, Eric. J. L. McInnes and Euan K. Brechin*.
     Dalton Trans., 2007, 45, 5282-5289.   
     
     


177. “A Family of [Mn₆] complexes featuring tripodal ligands”
     Constantinos J. Milios, Maria Manoli, Gopalan Rajaraman, Abhudaya Mishra, Laura E. Budd, Fraser White, Simon Parsons, Wolfgang Wernsdorfer, George Christou and Euan K. Brechin*.
     Inorg. Chem., 2006, 45, 6782-6793.   
     
     


178. “Studies of An Fe₉ Tridiminished Icosahedron”
     Evangelos I. Tolis, Larry P. Engelhardt, Pamela V. Mason, Gopalan Rajaraman, Koichi Kindo, Marshall Luban, Akira Matsuo, Hiroyuki Nojiri*, James Raftery, Christian Schröder, Grigore A. Timco, Floriana Tuna, Wolfgang Wernsdorfer and Richard E. P. Winpenny*.
     Chem. Eur. J., 2006, 12, 8961-8968.   
     
     


179. “Encouraging chromium (III) ions to form larger clusters: syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters”
     Caytie E. Talbot-Eeckelaers, Gopalan Rajaraman, Joan Cano*, Guillem Aromí, Eliseo Ruiz and Euan K. Brechin*.
     Eur. J. Inorg. Chem., 2006, 17, 3309-3316.   
     
     


180. “Determination of the Solution Structures of Melamine-Based Bis- andTris-Macrocyclic Ligand Copper(II) Complexes”
     Peter Comba*, Yaroslav D Lampeka, Alaxander I. Prikhod’ko and Gopalan Rajaraman
     Inorg. Chem., 2006, 45, 3632-3638.   
     
     


181. “DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy”
     Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer and Steffen Wunderlich
     J. Comput. Chem., 2006, 12, 1263-1275.   
     
     


182. “A Family of Ferro- and Antiferromagnetically coupled Decametallic chromium(III) wheels”
     David M. Low, Gopalan Rajaraman, Madeleine Helliwell, Grigore Timco, Joris van Slageren, Roberta Sessoli, Stefan T. Ochsenbien, Roland Bircher, Christopher Dobe, Oliver Waldmann, Hans-Ulrich Güdel, Mark. A. Adams, Eliseo, Ruiz, Santiago Alvarez and Eric J.L. McInnes*.
     Chem. Eur. J., 2006, 12, 13851396.   
     
     


183. “Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands towardsCopper(II)”
     Holger Stephan*, Gerhard Geipel, Gert Bernhard, Peter Comba, Gopalan Rajaraman, Uwe Hahn and Fritz Vögtle* .
     Eur. J. Inorg. Chem., 2005, 22, 4508-4525.   
     
     


184. “Theoretical Determination of the Exchange Coupling Constants of a Single-Molecule Magnet Fe₁₀ Complex”
     Gopalan Rajaraman, Eliseo Ruiz*, Joan Cano and Santiago Alvarez.
     Chem. Phys. Lett., 2005, 415, 6-9.   
     
     


185. “Theoretical studies on di- and tetra-nuclear Ni pivalate complexes”
     Gopalan Rajaraman*, Kirsten E. Christensen, Finn K. Larsen, Grigore A. Timco and R. E. P. Winpenny*.
     Chem. Comm., 2005,24, 3053-3055.   
     
     


186. “Symmetry and Topology Determine the Mo^V–CN–Mn^II Exchange Interactions in High- Spin Molecules”
     Eliseo Ruiz*, Gopalan Rajaraman, Santiago Alvarez, Batrice Gillon, John Stride, Rodolphe Clerac, Joulia Larionova and Silvio Decurtins.
     Angew. Chem. Int. Ed. Engl., 2005, 117, 2711-2715.   
     
     


187. “Studies of an Enneanuclear Manganese Single-Molecule Magnet”
     Stergios Piligkos, Gopalan Rajaraman, Monica Soler, Nadeschda Kirchner, Joris van Slageren, Roland Bircher, Simon Parsons, Hans-Ulrich Guedel, Jens Kortus, Wolfgang Wernsdorfer, George Christou and Euan K Brechin*.
     J. Am. Chem. Soc., 2005, 127, 5572-5580.   
     
     


188. “Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer”
     Gopalan Rajaraman, E. Carolina Sañudo, Madeleine Helliwell, Stergios Piligkos, Wolfgang Wernsdorfer, George Christou and Euan K. Brechin*.
     Polyhedron., 2005, 24, 2450-2454.   
     
     


189. “A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties”
     Gopalan Rajaraman, Muralee Murugesu, E. Carolina San ̃ udo, Monica Soler, Wolfgang Wernsdorfer, Madeleine Helliwell, Chris Muryn, Jim Raftery,Simon J. Teat, George Christou and Euan K. Brechin*.
     J. Am. Chem. Soc., 2004, 126, 15445-15457.   
     
     


190. “New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and Hexaicosametallic Mn(III) Clusters and their Magnetic Properties”
     Leigh F. Jones, Gopalan Rajaraman, Jonathon Brockman, Muralee Murugesu, E. Carolina San̂udo, Jim Raftery, Simon J. Teat, Wolfgang Wernsdorfer, George Christou, Euan K. Brechin* and David Collison*
     Chem. Eur. J., 2004, 10, 5180-5194.   
     
     


191. “Nickel pivalate complexes: structural variations and magnetic susceptibility and inelastic neutron scattering studies”
     Gregory Chaboussant, Reto Basler, Hans-Ulrich Güdel*, Stefan Ochsenbein, Andrew Parkin, Simon Parsons, Gopalan Rajaraman, Andreas Sieber, Andrew A. Smith, Grigore Timco and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 2758-2766.   
     
     


192. “Synthesis and studies of a trinuclear Mn(II) carboxylate complex”
     Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall, James T Raftery and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 2550-2555.   
     
     


193. “Resonant Quantum Tunnelingin a New Tetranuclear Iron(III)-BasedSingle-Molecule Magnet”
     Cánovas, M Moragues, E. Rivière, L. Ricard,C.Paulsen, W. Wernsdorfer, Gopalan Rajaraman, E. K. Brechin* and T. Mallah*.
     Adv. Mater., 2004, 16, 1101-1105.   
     
     


194. “Density functional calculations of a tetradecametallic iron cluster with a very large spin ground state.”
     Gopalan Rajaraman, Joan Cano, K. Euan Brechin* and Eric J. L McInness*.
     Chem. Comm., 2004, 1476-1477.   
     
     


195. “Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition metal Cluster.”
     Stergios Piligkos, David Collison, Vasily S Oganesyan, Gopalan Rajaraman, Grigore Timko, Andrew J. Thomson, Richard E. P. Winpenny and Eric J. L. McInnes*.
     Phy. Rev. B., 2004, 69, 134424-134432.   
     
     


196. “Structural magnetic and DFT studies of a hydroxide-bridged {Cr₈} wheels”
     Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall Joseph, W J., Raftery James T and Richard E. P. Winpenny*.
     Dalton Trans., 2004, 1511-1512.   
     
     


197. “An Fe(III) Wheel With a Zwitterionic Ligand: The Structure and Magnetic Properties of [Fe(OMe)₂(proline)]₁₂[ClO₄]₁₂”
     Nawwas Abd-Alhakeem H. Abu, Joan Cano, Paul Christian, Talal Mallah, Gopalan Rajaraman, Simon Teat, Richard E. P. Winpenny* and Yasuhiko Yukawa*.
     Chem. Comm., 2004, 314-315.   
     
     


198. “A Novel Undecametallic Iron(III) Cluster with an S = 11/2 Spin Ground State”
     Leigh F. Jones, Euan K. Brechin*, David Collison*, Madeleine Helliwell, Talal Mallah, Stergios Piligkos, Gopalan Rajaraman and Wolfgang Wernsdorfer.
     Inorg. Chem., 2003, 42, 6601-6603.   
     
     


199. “Magnetic and Optical Studies on an S = 6 Ground-State Cluster [Cr₁₂O₉(OH)₃(O₂CCMe₃)₁₅]: Determination of, and the Relationship Between, Single-Ion and Cluster Spin Hamiltonian Parameters.”
     David Collison, Mark Murrie, Vasily S. Oganesyan, Stergios Piligkos, Nigel R. J. Poolton, Gopalan Rajaraman, GrahamM. Smith, Andrew J. Thomson, Grigore A. Timko, Wolfgang Wernsdorfer, Richard E. P.Winpenn and Eric J. L. McInnes*.
     Inorg. Chem., 2003, 42, 5293-5303.   
     
     


200. “Synthesis and Characterization of Heterometallic {Cr₇M} Wheels"
     Finn K. Larsen, Eric J. L McInnes, Mkami Hassane El, Jacob Overgaard, Stergios Piligkos, Gopalan Rajaraman, Eva Rentschler, Andrew A. Smith, Graham M. Boote Val, Jennings Martin, Grigore A. Timco* and Richard. E. P. Winpenny*.
     Angew. Chem. Int. Ed. Engl., 2003, 42, 101-105.   
     
     

2024

[2024]
1. "The interplay of covalency, cooperativity, and coupling strength in governing C–H bond activation in Ni2E2 (E = O, S, Se, Te) complexes"
   Sunita Sharma, Bhawana Pandey and Gopalan Rajaraman
   Chem. Sci. 2024, Advance Article   
   
   



2. "Unravelling the Mechanism of CO2 Activation: Insights into Metal‐Metal Cooperativity and Spin‐Orbit Coupling with {3d–4f} Catalysts"
   Purva Dua, Asmita Sen, Gopalan Rajaraman
   Inorg. Chem. 2024, 63, 21, 9809–9822   
   
   



3. "Origin of Unprecedented Formation and Reactivity of FeIV═O Species via Oxygen Activation: Role of Noncovalent Interactions and Magnetic Coupling"
   Asmita Sen, Neethinathan Johnee Britto, Dustin Kass, Kallol Ray, Gopalan Rajaraman
   Inorg. Chem. 2024, 63, 21, 9809–9822   
   
   



4. "ATI stabilized germylene cation as a cyanosilylation catalyst for aldehydes and ketones"
   Vivek Kumar Singh, Dharmendra Singh, Hemant Kumar, Prakash Chandra Joshi, Vishal Singh, Pratima Shukla, Tanu Sharma, Gopalan Rajaraman, Selvarajan Nagendran
   Chem. Asian J. 2024, e202400138   
   
   



5. "Converging Hydrogen-Bonded Water Transport Channel with External Magnetic Field in a Janus Molecular Cobalt Phosphate for Enhanced Oxygen Evolution Reaction (OER) Activity"
   Tulasi Prapakaran, Ananya Chowdhury, Sunita Sharma, Itisha Dwivedi, Gopalan Rajaraman*, Chandramouli Subramaniam*, and Ramaswamy Murugavel*
   ACS Materials Lett. 2024, 6, XXX, 2126–2135   
   
   



6. "Convenient access to amidines by mesoionic singlet palladium carbene catalyzed hydrazone-isocyanide-amine (HIA) coupling: Scope and mechanistic insights"
   Shreyata Dey, Chandra Sekhar Nettem, Gopalan Rajaraman, Prasenjit Ghosh
   Molecular Catalysis 2024, 553, 113735   
   
   



7. "How do quantum chemical descriptors shape hydrogen atom abstraction reactivity in cupric-superoxo species? A combined DFT and machine learning perspective"
   Chandrasekhar Nettem and Gopalan Rajaraman*
   Inorg. Chem. Front. 2024, Advance Article   
   
   



8. "A highly active and chemoselective homobimetallic ruthenium catalyst for one-pot reductive amination in water"
   Gopal Deshmukh, Thakur Rochak Kumar Rana, Nikita Yadav, Gopalan Rajaraman, Ramaswamy Murugavel
   Green Chemistry 2024, 26,3, 1610-1626   
   
   


2023

[2023]
9. "Unravelling the Effect of Acid‐Driven Electron Transfer in High‐Valent FeIV=O/MnIV=O Species and Its Implications for Reactivity"
   Neethinathan Johnee Britto, Asmita Sen, Gopalan Rajaraman
   Chem. Asian J. 2023, 18, 23, e202300773   
   
   



10. "Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non‐heme High‐valent FeIV= O species"
    Ravi Kumar, Azaj Ansari, Peter Comba, Gopalan Rajaraman
    Chem. Eur. J. 2023, e202303300   
    
    



11. "Bis‐Olefin Based Crystalline Schlenk Hydrocarbon Diradicals with a Triplet Ground State"
    Priyanka Saha, Dr. Nicolas Chrysochos, Dr. Benedict J. Elvers, Sebastian Pätsch, Sk Imraj Uddin, Dr. Ivo Krummenacher, Dr. Muneshwar Nandeshwar, Anshika Mishra, Prof. Karthik V. Raman, Prof. Gopalan Rajaraman, Prof. Ganesan Prabusankar, Prof. Dr. Holger Braunschweig, Dr. Prince Ravat, Prof. Dr. Carola Schulzke, Dr. Anukul Jana
    Appl. Chem. 2023, 62, 45, e202311868   
    
    



12. "Probing the Origins of Puzzling Reactivity in Fe/Mn–Oxo/Hydroxo Species toward C–H Bonds: A DFT and Ab Initio Perspective"
    Asmita Sen, Azaj Ansari, Abinash Swain, Bhawana Pandey, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 37, 14931-14941   
    
    



13. "Ligand-Field Directed Electronic Effects in Heterogenized Bifunctional Co(II) Molecular Clusters Accomplish Efficient Overall Water Splitting"
    Aditya Borah, Jayeeta Saha, Sunita Sharma, Savi Chaudhary, Sandeep K. Gupta, Gopalan Rajaraman*, Chandramouli Subramaniam*, and Ramaswamy Murugavel*
    ACS Catal. 2023, 13, 13, 8535–8550   
    
    



14. "Accessing Bioactive Hydrazones by the Hydrohydrazination of Terminal Alkynes Catalyzed by Gold(I) Acyclic Aminooxy Carbene Complexes and Their Gold(I) Arylthiolato and Gold(III) Tribromo Derivatives: A Combined Experimental and Computational Study"
    Jyoti Singh, Sunita Sharma, A. P. Prakasham, Gopalan Rajaraman*, and Prasenjit Ghosh*
    ACS Omega 2023, 8, 23, 21042–21073   
    
    



15. "Mechanism of Hydroboration of CO2 Using an Fe Catalyst: What Controls the Reactivity and Product Selectivity?"
    Asmita Sen, Mursaleem Ansari, and Gopalan Rajaraman*
    Inorg. Chem. 2023, 62, 9, 3727–3737   
    
    



16. "Discrete Singular Metallophilic Interaction in Stable Large 12-Membered Binuclear Silver and Gold Metallamacrocycles of Amido-Functionalized Imidazole and 1,2,4-Triazole-Derived N-Heterocyclic Carbenes"
    A. P. Prakasham, Sagar K. Patil, Chandrasekhar Nettem, Shreyata Dey, Gopalan Rajaraman* , and Prasenjit Ghosh*
    ACS Omega ,2023, 8, 7, 6439–6454  
    
    



17. "Does the Spin State and Oriented External Electric Field Boost the Efficiency of Fe(II) Pincer Catalyst toward CO2 Hydrogenation Reaction?"
    Asmita Sen and Gopalan Rajaraman*
    Inorg. Chem. ,2023, 62, 5, 2342–2358   
    
    



18. "Comparative oxidative ability of mononuclear and dinuclear high-valent iron–oxo species towards the activation of methane: does the axial/bridge atom modulate the reactivity?"
    Mursaleem Ansari* and Gopalan Rajaraman*
    Dalton Trans.2023, 52, 308-325   
    
    


2022

[ 2022 ]
19. "An unusual mixed-valence cobalt dimer as a catalyst for the anti-Markovnikov hydrophosphination of alkynes"
    Pardeep Kumar, Asmita Sen, Gopalan Rajaraman* and Maheswaran Shanmugam*
    DOI.   
    
    



20. "A theoretical perspective on the reactivity of high-valent Mn-Oxo/nitrene species towards oxidative transformations"
    Asmita Sen, Ravi Kumar, Gopalan Rajaraman*
    DOI.   
    
    


2021

[ 2021 ]
21. "Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies"
    Gandarvakottai Senthilkumar Arumugama , Asmita Senb , Swati , Gopalan Rajaramanb , and Sathyanarayana N. Gummadia
    DOI   
    
    



22. "A six-coordinate high-spin Fe^IV=O species of cucurbit[5]uril: a highly potent catalyst for C-H hydroxylation of methane, if synthesised??"
    Ravi Kumar a, Mahesh Sundararajan *b and Gopalan Rajaraman*
    Chem. Commun.,, 2021, 57, 13760-13763  
    
    



23. "Can you Break the Oxo-Wall? - A Multiconfigurational Perspective"
    Asmita Sen and Gopalan Rajaraman*
    Faraday Discuss., 2021, Accepted Manuscript   
    
    


2020

[ 2020 ]
24. “Deciphering the mechanism of oxygen atom transfer by non-heme Mn^IV–oxo species: ab initio and DFT exploration”
    Asmita Sen, Nidhi Vyas*, Bhawana Pandey and Gopalan Rajaraman*
    DaltonTrans., 2020, 49, 10380-10393.   
    
    


25. “Deciphering the origin of million-fold reactivity observed for the open core diiron [HO–Fe^III–O–Fe^IV=O]²⁺ species towards C–H bond activation: role of spin-states, spin-coupling, and spin-cooperation”
    Mursaleem Ansari, Dhurairajan Senthilnathan* and Gopalan Rajaraman*
    Chem. Sci., 2020, 11, 10669-10687.   
    
    


26. “Role of oxidation state, ferryl-oxygen, and ligand architecture on the reactivity of popular high-valent Fe^IV=O species: A theoretical perspective”
    Ravi Kumar, Bhawana Pandey, Asmita Sen, Mursaleem Ansari, Sunita Sharma and Gopalan Rajaraman*
    Coord. Chem.Rev., 2020, 419, 213397.  
    
    


27. “Mechanistic Insights on the Formation of high‐valent Mn^III/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective”
    Asmita Sen, Nidhi Vyas*, Bhawana Pandey, Madhavan Jaccob and Gopalan Rajaraman*
    Isr. J. Chem., 2020, 60, 1-15.   
    
    


28. “Spin state and reactivity of iron(IV)-oxido complexes with tetradentate bispidine ligands”
    Peter Comba*, Dieter Faltermeier, Saskia Krieg, Bodo Martin and Gopalan Rajaraman
    Dalton Trans., 2020, 49, 2888–2894.   
    
    

2019

[ 2019 ]
29. “Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity”
    Ritambhara Jangir, Mursaleem Ansari, Dhananjayan Kaleeswaran, Gopalan Rajaraman*, Mallayan Palaniandavar* and Ramaswamy Murugavel*
    ACS Catal., 2019, 9, 10940-10950.   
    
    


30. “Comparative oxidative ability of iron(III)-iodosylarene vs. high-valent iron(IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations?”
    Ravi Kumar, Bhawana Pandey and Gopalan Rajaraman*
    J. Indian Chem. Soc., 2019, 96, 11927-11940.   
    
    


31. “Influence of N-Substitution on the Formation and Oxidation of NHC–CAAC-Derived Triazaalkenes”
    Debdeep Mandal, Ramapada Dolai, Ravi Kumar, Simon Suhr, Nicolas Chrysochos, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke*, Biprajit Sarkar*, Vadapalli Chandrasekhar* and Anukul Jana*
    J. Org. Chem., 2019, 84, 8899-8909.   
    
    


32. “Expanding the limits of catalysts with low-valent main-group elements for the hydroboration of aldehydes and ketones using [L^† Sn(II)][OTf](L^†= aminotroponate; OTf= triflate)”
    Mahendra Kumar Sharma, Mursaleem Ansari, Pritam Mahawar, Gopalan Rajaraman* and Selvarajan Nagendran*
    Dalton Trans., 2019, 48, 664-672.  
    
    


2018

[ 2018 ]
33. “Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel(II) Complexes”
    Chakadola Panda, Anirban Chandra, Teresa Corona, Erik Andris, Bhawana Pandey, Somenath Garai, Nils Lindenmaier, Silvio Kuenstner, Erik R Farquhar, Jana Roithova, Gopalan Rajaraman*, Matthias Driess* and Kallol Ray*
    Angew. Chem. Int. Ed., 2018, 130, 15099-15103.  
    
    


34. “Selective C-H Halogenation over Hydroxylation by Non-heme Iron(IV)-oxo”
    Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Geneviève Blondin, Jean-Marc Latour, Gopalan Rajaraman* and Debabrata Maiti*
    Chem. Sci., 2018, 9, 7843-7858.  
    
    


35. "Structure, Bonding, Reactivity and Spectral Features of Putative Ni^III=O species: A Theoretical Perspective"
    Bhawana Pandey, Kallol Ray* and Gopalan Rajaraman*
    ZAAC, 2018, 644,790–800.  
    
    


36. "Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N‐Alkyl Substituted CAAC”
    Debdeep Mandal, Ramapada Dolai, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Ravi Kumar, Sebastian Sobottka, Biprajit Sarkar*, Gopalan Rajaraman* Vadapalli Chandrasekhar* and Anukul Jana*
    Chem. Eur. J., 2018, 24, 12722–12727.  
    
    


37. “Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity”
    Ravi Kumar, Azaj Ansari and Gopalan Rajaraman*
    Chem. Eur. J., 2018, 24, 6818-6827.  
    
    

2017

[ 2017 ]
38. “Computational Insight into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex”
    Ravi Kumar, Madanakrishna Katari, Ajay Choudhary, Gopalan Rajaraman* and Prasenjit Ghosh*
    Inorg. Chem., 2017, 56, 14859-14869.  
    
    


39. "Stepwise Reversible Oxidation of N-Peralkyl Substituted NHC‒CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications"
    Debdeep Mandal, Ramapada Dolai, Nicolas Chrysochos, Pankaj Kalita, Ravi Kumar, Debabrata Dhara, Avijit Maiti, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke*, Vadapalli Chandrasekhar* and Anukul Jana*
    Org. Lett., 2017, 19, 5605-5608.  
    
    


40. “Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation”
    Azaj Ansari, Mursaleem Ansari, Asmita Singha and Gopalan Rajaraman*
    Chem. Eur. J., 2017, 23, 10110-10125.  
    
    


41. “Mechanistic Insights on the Intramolecular ortho-amination/hydroxylation by Nonheme Fe^IV=NTs/Fe^IV=O Species: The σ vs. the π channels”
    Bhawana Pandey, Madhavan Jaccob and Gopalan Rajaraman*
    Chem. Commun., 2017, 53, 3193-3196.  
    
    

2016

[ 2016 ]
42. “A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and Halogenation at RT by Vanadium Pentoxide”
    Sujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan Rajaraman* and Debabrata Maiti*
    ChemCatChem, 2016, 8, 3367-3374.  
    
    

2015

[ 2015 ]
43. “Computational examination on the active site structure of a (peroxo)diiron(III) intermediate in the amine oxygenase AurF”
    Prabha Jayapal*, Azaj Ansari and Gopalan Rajaraman*
    Inorg. Chem., 2015, 54, 11077-11082.  
    
    


44. “Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic Structure Implications on the Reactivity”
    Mursaleem Ansari, Nidhi Vyas, Azaj Ansari and Gopalan Rajaraman*
    Dalton Trans., 2015, 44, 15232-15243.  
    
    


45. “C-H bond activation by metal-superoxo species: What drives high reactivity?”
    Azaj Ansari, Prabha Jayapal and Gopalan Rajaraman*
    Angew. Chem. Int. Ed., 2015, 54, 564-568.  
    
    


46. “Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo Complexes: A Computational Investigation”
    Bhawana Pandey, Azaj Ansari, Nidhi Vyas and Gopalan Rajaraman*
    J. Chem. Sci. 2015, 127, 343–352.  
    
    


47. “An insight into a base-free Michael addition reaction as catalyzed by a bifunctional nickel N-heterocyclic carbene complex using density functional theory studies”
    Madanakrishna Katari, Gopalan Rajaraman* and Prasenjit Ghosh*
    J. Organomet. Chem., 2015, 775, 109-116   
    
    


2014

[ 2014 ]
48. “Ortho-Hydroxylation of Aromatic Acids by a non-heme Fe^V=O species: How important is the ligand design?”
    Azaj Ansari and Gopalan Rajaraman*
    Phys. Chem. Chem. Phys. , 2014, 16, 14601-14613.  
    
    


49. “Data Set for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species”
    Azaj Ansari and Gopalan Rajaraman*
    Dataset Papers in Science , 2014, 753131, 1-8.  
    
    

2013

[ 2013 ]
50. “Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme Mn^IV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step?”
    Madhvan Jaccob, Azaj Ansari, Bhawana Pandey and Gopalan Rajaraman*
    Dalton Trans., 2013, 42, 16518-16526. (Hot article, Cover)   
    
    


51. “Mechanistic Insights On the Ortho-hydroxylation of Aromatic Compounds by Nonheme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-hydroperoxo and High-valent Fe^IV=O and Fe^V=O Intermediates”
    Azaj Ansari, Abhishek Kaushik and Gopalan Rajaraman*
    J. Am. Chem. Soc., 2013, 135, 4235-4249.  
    
    

2012

[ 2012 ]
52. “A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High-valent Fe^IV=NTs Species’’
    Madhavan Jaccob and Gopalan Rajaraman*
    Dalton Trans. , 2012, 41, 10430-10439.   
    
    


53. “On the controversy of metal ion composition on Amine oxygenase (AurF): A computational investigation”
    Prabha Jayapal* and Gopalan Rajaraman*
    Phys. Chem. Chem. Phys, 2012, 14, 9050-9053.   
    
    


54. “Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne Hydroamination Reaction”
    Madanakrishna Katari, Gopalan Rajaraman* and Prasenjit Ghosh*
    Inorg. Chem., 2012, 51, 5593-5604.   
    
    


55. “On the Kinetics of S-X (X=H, Me, S, Acetyl, CN) cleavage in the formation of Self-Assembled Monolayers of alkylthiols in Au(111)”
    Jaccob Madhavan, Gopalan Rajaraman* and Federico Totti*
    Theor. Chem. Acc., 2012, 131, 1150-1161.   
    
    


2010

[ 2010 & prior ]
56. “The mechanism of the copper-bispidine catalyzed aziridination of styrene. A combined experimental and theoretical study.”
    Peter Comba*, Carolin Lang, Carlos L. Laorden, Gopalan Rarajaraman, Amsaveni Muruganantham, Hubert Wadepohl and Marta Zajaczkowski
    Chem. Eur. J., 2008, 14, 5313-5328.   
    
    


57. “Is corannulene a better diene or dienophile? A DFT analysis”
    Prabha Jayapal, Mahesh Sundararajan, Gopalan Rajaraman, Ponnambalam Venuvanalingam*, Rashmi Kalagi and Shridhar. R. Gadre
    J. Phys. Org. Chem., 2008, 21, 146-154.   
    
    


58. “Epoxidation and 1,2-Dihydroxylation of Alkenes by a Nonheme Iron Model System − DFT Supports the Mechanism Proposed by Experiment ”
    Peter Comba* and Gopalan Rajaraman
    Inorg. Chem., 2008, 47, 78-93.   
    
    


59. “Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration”
    Peter Comba*, Stefen Knoppe, Bodo Martin, Gopalan Rajaraman, Claudio Rolli, Brat Shapiro and Timon Stork.
    Chem. Eur. J., 2008, 14, 344-357.   
    
    


60. “Biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins”
    Jochen Bautz, Peter Comba*, Carlos L Laorden, Matthias Menzel and Gopalan Rajaraman
    Angew. Chem. Int. Ed. Eng., 2007, 46, 8067-8070.   
    
    


61. “A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H₂O₂”
    Peter Comba*, Gopalan Rajaraman and Heidi Rohwer
    Inorg. Chem., 2007, 46, 3826-3838.   
    
    

2019

[ 2019 ]
1. “Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and Acyl Pyrrole Compounds: Synthesis and Reactivity”
   Mahendra Kumar Sharma, Soumen Sinhababu, Pritam Mahawar, Goutam Mukherjee, Bhawana Pandey, Gopalan Rajaraman and Nagendran Selvarajan*
   Chem. Sci., 2019, 10, 4402–4411.  
   
   

2018

[ 2018 ]
2. “Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their Complexation Behaviour towards Group 6 Metal Carbonyls”
   Mahendra Kumar Sharma, Soumen Sinhababu, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
   Chem. Asia. J., 2018, 13(10), 1357-1365.  
   
   


3. “Comparison on atomic/molecular layer deposition grown aluminum alkoxide polymer films using alkane and alkyne organic precursors”
   Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
   J. Vac. Sci. Technol. A., 2018, 36, 01A108-8.  
   
   

2017

[ 2017 ]
4. “A cationic aluminium complex: An efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds”
   Mahendra Kumar Sharma, Soumen Sinhababu, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
   Dalton Trans., 2017, 46, 7672-7676.  
   
   

2016

[ 2016 ]
5. “The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer.”
   Soumen Sinhababu, Dhirendra Yadav, Surendar Karwasara, Mahendra Kumar Sharma, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
   Angew. Chem. Int. Ed., 2016, 127, 7742-7746.  
   
   


6. “Reactivity of LGe-NR₂ and LGe(E)-NR₂ over LGe-Cl and LGe(E)-Cl toward Me₃SiX (L = Aminotroponiminate; NR₂ = N(SiMe₃)₂/NC₄H₄; E = S/Se; X = Br/CN)”
   Rahul Kumar Siwatch, Surendar Karwasara, Mahendra Kumar Sharma, Santigopal Mondal, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
   Organometallics, 2016, 35, 429-438.  
   
   

2015

[ 2015 ]
7. “Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes”
   Dhirendra Yadav, Rahul Kumar Siwatch, Soumen Sinhababu, Surendar Karwasara, Dharmendra Singh, Gopalan Rajaraman and Selvarajan Nagendran*
   Inorg. Chem., 2015, 54, 11067–11076.  
   
   


8. “Stability of molecular layer deposited zincone films: experimental and theoretical exploration”
   Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
   RSC Adv., 2015, 5, 29947-29952.  
   
   


9. “Atomic layer deposition of Zn₃N₂ thin films: growth mechanism and application in thin film transistor”
   Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar*
   RSC Adv., 2015, 5, 22712-22717.  
   
   


10. “Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual reactivity”
    Surendar Karwasara, Dhirendra Yadav, Chandan Kumar Jha, Gopalan Rajaraman and Selvarajan Nagendran*
    Chem. Commun., 2015, 51, 4310-4313.  
    
    

2014

[ 2014 ]
11. “Use of Thio and Seleno Germanones as Ligands: Silver(I) Halide Complexes with Ge=E → Ag−I (E = S, Se) Moieties and Chalcogen-3Dependent Argentophilic Interaction”
    Dhirendra Yadav, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaramanand Selvarajan Nagendran*
    Inorg. Chem., 2014, 53, 10054-10059.   
    
    


12. "Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?"
    Rahul Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
    Inorg. Chem., 2014, 53, 5073-5079.   
    
    

2013

[ 2013 ]
13. “Digermylene Oxide Complexes: Facile Synthesis and Reactivity”
    Rahul Kumar Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*,
    Inorg. Chem., 2013, 52, 13384–13391.  
    
    

2012

[ 2012 ]
14. "Aminotroponiminato germa acid Halides with a Ge(E)X Moiety (E = S, Se; X = F,Cl)”
    Soumen Sinhababu, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*
    Inorg. Chem., 2012, 51, 9240-9248.   
    
    

2011

[ 2011 ]
15. “Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration”
    Mahesh Sundararajan, Gopalan Rajaraman and Swapan Ghosh*
    Phys. Chem. Chem. Phys., 2011, 13, 18038-18046.   
    
    

2010

[ 2010 & prior ]
16. “An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride”
    Mahesh Sundararajan, Gopalan Rajaraman, Prabha Jayapal, Venkatachalam Tamilmani and Ponnambalam Venuvanalingam*.
    Theo. Chem., 2005, 750, 155-160.