Welcome @ Molecular Modelling Group

Publications of the Molecular Modelling Group


This page provides a complete list of our publications. We have provided the pdf version of the paper as well as added the links to provide quick access. However, do not hesitate to get in touch if you have any queries.

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2019

176. view Theoretical Studies on Hexanuclear [M3(?3-O/OH)]2 (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations
 
Mukesh Kumar Singh, Gopalan Rajaraman
Inorg. Chem. 2019 , 58 (5), 3175-3188

175. view Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {LnIII6}(Ln= Tb, Dy, Ho and Er) Wheels
 
Stuart Langley, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman and Keith Murray
Chem. Eur. J. 2019 , 25,1-11.

174. view 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 , xxxxxx

173. view 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*, Maheswaran Shanmugam
Mater. Horiz. 2019 , xxxxxx

172. view 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*, Selvarajan Nagendran
Dalton. Trans. 2019 , 48, 664-672


2018


171. view 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*, Enrique Colacio
Front. Chem. 2018 , 2018, 6, 537

170. view 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*, Kallol Ray
Angew. Chem. 2018 , 130(45), 15099-15103

169. view Trapping of a Pseudotetrahedral CoIIO4 Core in Mixed-Valence Mixed-Geometry [Co5] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism
 
Krishna Chattopadhyay, MariŽa JoseŽ Heras Ojea, Arup Sarkar, Mark Murrie, Gopalan Rajaraman, Debashis Ray
Chem. Eur. J. 2018 , 57,13176-13187

168. view 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*, Debabrata Maiti
Chem. Sci. 2018 , 9(40), 7843-7858

167. view Experimental and theoretical exploration of magnetic exchange interactions and single molecule magnetic behaviour of bis(?1:?2:”2-carboxylate) GdIII2/DyIII2 systems
 
Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal, Rajaraman Gopalan*, Sasankasekhar Mohanta
Dalton. Trans. 2018 , 47(33),11455-11469

166. view 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*, Mark Murrie
Chem. Comm. 2018 , 54(59) ,8273-8276

165. view Mononuclear Dysprosium (III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy
 
Stuart Langley, Kuduva Vignesh, Kerey Holton, Sophie Benjamin, Gary Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith Murray, Gopalan Rajaraman
Inorganics 2018 , 6,61

164. view 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

163. view Magnetic Anisotropy, Magneto–Structural Correlations and Mechanism of Magnetic Relaxation in {DyIIIN8} Complexes: A Theoretical Perspective
 
Tulika Gupta, Gopalan Rajaraman
EJIC 2018 , 29,3402-3412

162. view 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 Borilovi?, Craig M. Forsyth, Gopalan Rajaraman* and Keith S. Murray
Dalton. Trans. 2018 , 47, 11820-11833

161. view 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

160. view Deciphering the Origin of Invariance in Magnetic Anisotropy in {FeIIS4} Complexes: A Theoretical Perspective
 
Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan Rajaraman*
Dalton. Trans. 2018 , 47, 9980-9984.

159. view Structure, Bonding, Reactivity and Spectral Features of Putative NiIII=O Species: A Theoretical Perspective
 
Bhawana Pandey, Kallol Ray, Gopalan Rajaraman
ZAAC 2018 , 644,790-800

158. view 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, Enrique Colacio
Inorg. Chem.2018 , 57,6362-6375

157. view Low-coordinate mononuclear lanthanide complexes as molecular nanomagnet
 
Arun Kumar Bar Pankaj Kalita Mukesh Kumar Singh Gopalan Rajaraman* VadapalliChandrasekhar
Coord. Chem. Rev. 2018 , 367, 163-216

156. view “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, Anukul Jana
Chem. Eur. J. 2018 , 24,12722-12727

155. view Role of Ab initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets
 
Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman
Springer International Publishing AG 2018 , 57 (7), 3683-3698

154. view Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/alkoxide Bridged MnIIILnIIIComplexes: 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
Inorga. Chem. 2018 , 57 (7), 57(7), 3683-3698

153. view 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

152. view 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. Eur. J. 2018 , 13(10), 1357-1365.

151. view 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 (6), 3371-3386.

150. view Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear CuII-GdIII-CuII Complexes: Combined DFT and Experimental Studies
 
Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Gopalan Rajaraman
Inorg. Chem. 2018 , 57(4), 1846-1858

149. view Comparison on atomic/molecular layer deposition grown aluminum alkoxide polymer films using alkane and alkyne organic precursors
 
D Choudhury, G Rajaraman, SK Sarkar
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 2017 , 36, 01A108

148. view Is a strong axial crystal-field the only essential condition for a 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

147. view Slow Magnetic Relaxation and Single-Molecule Toroidal Behaviour in a Family of Heptanuclear {CrIIILnIII6} (Ln=Tb, Ho, Er) Complexes
 
Dr. Kuduva R. Vignesh, Dr. Stuart K. Langley, Abinash Swain, Dr. Boujemaa Moubaraki, Dr. Marko Damjanovic, Prof. Wolfgang Wernsdorfer, Prof. Gopalan Rajaraman, Prof. Keith S. Murray
Angew. Chem.2018 , 130, 787-792

147. view Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(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

146. view Understanding the Mechanism of Magnetic Relaxation in Pentanuclear {MnIVMnIII2LnIII2} Single-Molecule Magnets
 
Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray, and Gopalan Rajaraman
Inorg. Chem.2018 , 57, 1158-1170

145. view 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

144. view Solution and Solid-State Study of the Spin-Crossover [FeII(R-bik)3](BF4)2 Complexes (R = Me, Et, Vinyl)
 
Siddhartha De, Subrata Tewary, Delphine Garnier, Yanling Li, Geoffrey Gontard, Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot , Gopalan Rajaraman and Rodrigue Lescouëzec
Eur. J. Inorg. Chem.2018 , 3-4, 414-428


2017


143. view Modulating magnetic anisotropy in coordination complexes using hydrostatic Pressure
 
Gavin Craig, Christopher H. Woodall, Arup Sarkar, Michael R. Probert, Konstantin V. Kamenev, Stephen Moggach, Euan Brechin, Gopalan Rajaraman, Simon Parsons, Mark Murrie
Acta Crystallographica Section A: Foundations and Advances 2017 , 56, 14859-14869

142. view 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

141. view Ferrotoroidic ground state in a heterometallic {CrIIIDyIII 6} complex displaying slow magnetic relaxation
 
Kuduva R. Vignesh, Alessandro Soncini, Stuart K. Langley, Wolfgang Wernsdorfer, Keith S. Murray & Gopalan Rajaraman,
Nat.. Comm. 2017 , 8, 1023

140. view 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

139. view 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

138. view A cationic aluminium complex: an efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds
 
Mahendra Kumar Sharma,a Soumen Sinhababu,a Goutam Mukherjee,a Gopalan Rajaramanb and Selvarajan Nagendran
Dalton. Trans. 2017 , 46, 7672-7676

137. view Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes
 
Saurabh Kumar Singh,ab Bhawana Pandey,a Gunasekaran Velmurugana and Gopalan Rajaraman
Dalton. Trans. 2017 , 46, 11913-11924

136. view Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation.
 
Ansari A , Ansari M , Singha A , Rajaraman G
Chemistry 2017 , 23, 10110-10125

135. view Role of Halide Ions on the Nature of Magnetic Anisotropy in Tetrahedral Co (II) Complexes
 
S Vaidya, SK Singh, P Shukla, K Ansari, G Rajaraman and M Shanmugam,
Chem. Eur. J. 2017 , 23, 9546-9559

134. view 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

133. view Halogen Substitution Effects on N2O Schiff Base Ligands in Unprecedented Abrupt FeII Spin Crossover Complexes
 
Dr. Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Prof. Gopalan Rajaraman , Casey G. Davies, Dr. Guy N. L. Jameson, Dr. Boujemaa Moubaraki, Dr. Jas S. Ward, Prof. Paul E. Kruger, Dr. Guillaume Chastanet, Prof. Keith S. Murray
Chem. Eur. J. 2017 , 29, 7052-7065

132. view 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 Dr. Stuart K. Langley Prof. Keith S. Murray Prof. Gopalan Rajaraman and Prof. Maheswaran Shanmugam
Chem. Eur. J. 2017 , 23, 4903-4016

131. view What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn2IIMn2III} 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

130. view Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII2LnIII2} (Ln = Dy, Tb, Ho) Butterfly Complexes
 
Kuduva R. Vignesh†, Stuart K. Langley, Keith S. Murray, and Gopalan Rajaraman
Inorg. Chem. 2017 , 56, 2518-2532

129. view Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV[double bond, length as m-dash]NTs/FeIV[double bond, length as m-dash]O species: the s vs. the pi channels
 
Bhawana Pandey, Madhavan Jaccob and Gopalan Rajaraman
Chem. Comm. 2017 , 53, 3193-3196

128. view Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear {TMIII4DyIII4} (TM=Co and Cr) Single-Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling
 
Kuduva R. Vignesh Dr. Stuart K. Langley Prof. Keith S. Murray Prof. Gopalan Rajaraman
Chem. Eur. J. 2017 , 23, 1654-1666

127. view Magneto-structural correlations in a family of di-alkoxo bridged chromium dimers
 
Hector W. L. Fraser , Gary S. Nichol , Gunasekaran Velmurugan b, Gopalan Rajaraman and Euan K. Brechin
Dalton. Trans. 2017 , 46, 7159-7168


2016


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

125. view Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in Suppressing Zero-field Tunnelling in {3d-4f} SMMs
 
Tulika Gupta, Mohammad Faizan Beg, Gopalan Rajaraman*
Inorg. Chem. 2016 , 8, 55, 11201-11215

124. view 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*, Sujit K. Ghosh
Inorg. Chem. 2016 , 8, 55, 55, 11283-11298.

122. view A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and Halogenation at Room Temperature by Vanadium Pentoxide
 
Sujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan Rajaraman and Debabrata Maiti
Chem. Cat. Chem. 2016 , 8, 3367

121. view Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated LnIII(Ln=Tb, Dy, Ho, Er) complexes *
 
Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman
J. Chem. Sci. 2016 , Accepted DOI:

120. view Feature Article Modelling spin Hamiltonian parameters of molecular nanomagnets
 
Tulika Gupta and G. Rajaraman
Chem. Commun. 2016 , Accepted DOI:10.1039/C6CC01251E

119. view Enhancement of TbIII-CuII 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 , Accepted DOI:10.1002/chem.201601971

118. view Unprecedented Zero Field Neodymium(III) Single-Ion Magnet Based on a Phosphonic Diamide
 
Gupta,S.K.; Rajeshkumar,T.; Rajaraman,G. and Murugavel,R.
Chem. Commun. 2016 , Accepted DOI: 10.1039/C6CC03066A

117. view Effect of ligand substitution around the DyIII on the SMM properties of dual-luminescent Zn-Dy and Zn-Dy-Zn complexes with large anisotropy energy barriers. A combined theoretical and experimental magneto-structural study.
 
Costes, J.-P.; Titos-P, S.; Oyarzabal, I.; Gupta, T.; Duhayon, C.; Rajaraman, G.; Colacio, E.
Inorg. Chem. 2016 , Accepted DOI:10.1021/acs.inorgchem.6b00228

116. Theoretical Insights into the Origin of Magnetic Exchange and Magnetic Anisotropy in {ReIV-MII} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets
 
Singh, S. K.; Vignesh, K. R.; Vellowth, A. and Rajaraman, G.*
Dalton Trans. 2016 Accepted DOI:

115. An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking Temperature
 
Gupta,S.K.; Rajeshkumar,T.; Rajaraman,G. and Murugavel,R.
Chem.Sci, 2016, Accepted DOI:


114. Self Limiting Atomic Layer Deposition of Al2O3 on Perovskite surfaces: A Reality?
 
Choudhury,D.; Rajaraman,G. and Sarkar,S.K.
Nanoscale, 2016, 8, 7459 DOI: 10.1039/C5NR06974B


113. view 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).
 
Siwatch,R.K.; Karwasara,S.;Sharma,M.K.; Mondal,S.; Mukherjee,G.; Rajaraman,G. and Selvarajan,N.
Organometallics. 2016, 35, 429 DOI: 10.1021/acs.organomet.5b00643


112. view Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets.
 
Singh S. K. and Rajaraman, G.
Nature Commun. 2016 7:10669. DOI: 10.1038/ncomms10669



2015


111. view Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF.
 
Jayapal,P.; Ansari,A. and Rajaraman,G.
Inorg. Chem. 2015. 54(23), 11077. DOI: 10.1021/acs.inorgchem.5b00872


110. view Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes.
 
Yadav,D.;Siwatch,R.K.;Sinhababu,S.;Karwasara,S.;Singh,D.;Rajaraman,G. and Nagendran,S.
Inorg. Chem. 2015. (Just Accepted) DOI:10.1021/acs.inorgchem.5b01436

109. view Record High Magnetic Exchange and Magnetization Blockade in Ln2@C79N (Ln=Gd(III) and Dy(III)) Molecules: A Theoretical Perspective.
 
Singh,M.K.;Yadav,N.; Rajaraman,G.
Chem. Commun. 2015. (Just Accepted) DOI:10.1039/C5CC06642E

108. view Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f} SMMs: A Theoretical Perspective.
 
Singh,S.K.; Beg,M.F.;Rajaraman,G.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1039/C5DT02695D

107. view Carboxylate free Μoxo bridged ferric wheel with a record exchange coupling.
 
Ahmed,N.; Upadhyay,A.; Rajeshkumar, T.; Vaidya, S.; Schnack,J.; Rajaraman,G.; Shamugam,M.
Dalton Trans. 2015. (Just Accepted) DOI:10.1039/C5DT02695D

106. view Switching the orientation of Jahn-Teller axes in oxime-based MnIII dimers and its effect upon magnetic exchange: a combined experimental and theoretical study.
 
Komar,P.; Rajeshkumar,T.; Nichol, G.S.; Pitak, M. B.; Rajaraman,G.; Brechin,E.K. (Highlighted as Inside Front Cover Page)
Dalton Trans. 2015. 44, 19805. DOI:10.1039/C5DT03615A


105. view Large Hexadecametallic {MnIII–LnIII} Wheels: Synthesis, Structural, Magnetic, and Theoretical Characterization
 
Vignesh,K. R.; Langley,S.K.; Moubariki, B.; Murray, K. S.; Rajaraman,G.
Chem. Eur. J.2015. (Just Accepted) DOI:10.1002/chem.201503424

104. view Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal Magnetic Moments in a Family of Ln4 Squares
 
Das,C.; Vaidya,S.; Gupta, T.; Frost, J. M.; Righi,M.; Brechin, E. K.; Affronte, M.; Rajaraman, G.; Shanumgam,M.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1002/chem.201502720

103. view 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
 
Costes, J. P.; Padilla, S. T.; Oyarzabal, I.; Gupta,T.; Duhayon, C.; Rajaraman, G.; Colacio, E.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1002/chem.201501500

102. view Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from ab initio calculations
 
Singh, S.K.; Gupta, T.; Ungur, L.; Rajaraman, G.
Chem. Eur. J. 2015. (Just Accepted) DOI: 10.1002/chem.201501330

101. view Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic Structure Implications to the Reactivity
 
Ansari, M.; Vyas, N.; Ansari, A.; Rajaraman, G.
Dalton Trans. 2015, 44, 15232. DOI: 10.1039/C5DT01060H


100. view Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of an unusual family of CuII wheels derived from functionalised phenolic oximes
 
Frost, J. M., Stirling, R. J.; Sanz, S.; Vyas, N.; Nichol, G. S.; Rajaraman, G.; Brechin, E. K.
Dalton Trans. 2015, 44, 10177. DOI: 10.1039/C5DT00884K


99. view Inducing magnetic communication in caged dinuclear Co(II) systems.
 
Caballero-Jiménez,J.; Habib,F.; Ramírez-Rosales, D.; Grande-Aztatzi,R.; Merino,G.; Korobkov,I.; Singh, M.K.; Rajaraman,G.; Reyes-Ortega,Y. and Murugesu,M.
Dalton Trans. 2015, 44, 8649. DOI:10.1039/C5DT00497G


98. view Stability of molecular layer deposited zincone films: experimental and theoretical exploration.
 
Choudhury, D.; Rajaraman,G. and Sarkar,S. K.
RSC Adv. 2015, 5, 29947. DOI:10.1039/C5RA02928G


97. view Atomic layer deposition of Zn3N2 thin films: growth mechanism and application in thin film transistor.
 
Sinha, S.; Choudhury, D.; Rajaraman, G.; and Sarkar, S. K.
RSC Adv. 2015, 5, 22712. DOI:10.1039/C4RA12776E


96. view Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study.
 
Das, C.; Upadhyay, A.; Vaidya, S.; Singh, S.K. ; Rajaraman, G. and Shanmugam, M.
Chem. Commun. 2015, 51, 6137. DOI: 10.1039/C4CC09523E.


95. view Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual reactivity.
 
Karwasara, S., Yadav, D., Jha, K. C. ,Rajaraman, G., Nagendran, S
Chem. Commun. 2015, 51, 4310. DOI:10.1039/C5CC00169B.


94. view Theoretical studies on polynuclear {CuII5GdIIIn} clusters (n = 4, 2): Towards understanding their large magnetocaloric effect.
 
Rajeshkumar, T., Annadata, H. V., Evangelisti, M., Langley, S.K., Chilton, N.F., Murray, K.S., Rajaraman, G.
Inorg. Chem. 2015, 54 (4), 1661 DOI:10.1021/ic502651w.


93. view Neutral diiron(iii) complexes with Fe2(Ό-E)2 (E = O, S, Se) core structures: Reactivity of an iron(i) dimer towards chalcogens.
 
Fohlmeister, L., Vignesh, K. R., Winter, F., Moubaraki, B., Rajaraman, G., Pöttgen, R., Murray, K.S., Jones, C.
Dalton Trans. 2015,44 (4),1700 DOI: 10.1039/C4DT03081H.


92. view Discrete {GdIII4M} (M = GdIII or CoII) pentanuclear complexes: a new class of metal-organophosphate molecular coolers.
 
Gupta, K, S., Dar, A. A., Rajeshkumar, T., Kuppuswamy, S.,Langley,S. K. ,Murray,K. S. , Rajaraman, G., Murugavel, R.
Dalton Trans. 2015, 44, 5961 DOI: 10.1039/C4DT03655G.


91. view Can CH---π interactions be used to design single-chain magnets?
 
Singh, M. K. , Rajaraman, G.
Chem. Eur. J. 2015, 21 (3), 980 DOI:10.1002/chem.201404853.


90. view C-H bond activation by metal-superoxo species: What drives high reactivity?
 
Ansari, A., Jayapal, P., Rajaraman, G.
Angew. Chem. Int. Ed. 2015, 54 (2), 564 DOI:10.1002/ange.201409844.


89. view What Controls the Magnetic Exchange Interaction in Mixed- and Homo-Valent Mn7 Disc-Like Clusters? A Theoretical Perspective.
 
Vignesh,K. R. ; Langley,S. K. ; Murray,K. S. and Rajaraman. G.
Chem. Eur. J. 2015, 21, 2881. DOI: 10.1002/chem.201405679.


88. view A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes.
 
Vaidya, S.; Upadhyay, A.; Singh, S. K. ; Gupta, T.; Tewary,S.; Langley,S. K. ; Walsh, S. J. P. ; Murray,K. S. ; Rajaraman, G. and Shanmugam, G.
Chem. Commun. 2015, 52, 3739. DOI: 10.1039/C4CC08305A (Highlighted as Inside Cover Page).


87. view Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo Complexes: A Computational Investigation.
 
Pandey, B.; Ansari, A.; Vyas, N. and Rajaraman, G.
J. Chem. Sci. 2015,127,343 DOI: 10.1007/s12039-015-0770-9.


2014

86. view A truncated [MnIII12] tetrahedron from oxime-based [MnIII3O] building blocks .
 
Frost, J. M.; Sanz, S.; Rajeshkumar,T.; Pitak, M. B.; Coles, S. J.; Rajaraman, G.; Wernsdorfer, W.; Schnack, J.; Lusby, P. J.; Brechin, E. K.
Dalton. Trans. 2014, 43, 10690 DOI:10.1039/C4DT01469C.


85. view Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective.
 
Singh, S. K.; Gupta, T.; Shanmugam, M. and Rajaraman, G.
Chem. Commun. 2014, 50, 15513 DOI: 10.1039/C4CC05522E.


84. view Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates.
 
Gass,I. A. ; Tewary, S.; Rajaraman, G.; Asadi, M.; Lupton, W. D.; Moubaraki, M.; Chastanet, G.; LĂ©tard, J.-F. and Murray S. K.
Inorg. Chem. 2014, 53(10), 5055 DOI: 10.1021/ic5001057.


83. view Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion
 
Upadhyay, A.;Singh S.K. ; Das, C.; Mondol, R.; Langley, S. K. ; Murray,K. S. ; Rajaraman, G. and Shanmugam, M.
Chem. Commun. 2014, 50, 8838 DOI:10.1039/C4CC02094D (Highlighted as Inside Cover Page)


82. view 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.
 
Yadav, D.; Siwatch,R. K. ; Mukherjee, G.; Rajaraman, G. and Nagendran, S.
Inorg. Chem. 2014, 53, 10054 DOI:10.1021/ic5008389.


81. view High nuclearity Ni(II) cages from hydroxamate Ligands.
 
McDonald, C.; Sanz, S.; Brechin,E. K. ; Singh, K. M.; Rajaraman, G.; Gaynor, D. and Jones, F.L.
RSC Adv. 2014, 4, 38182 DOI:10.1039/C4RA06064D.


80. view How Strongly the Magnetic Anisotropy and the Coordination Numbers are Correlated in Lanthanide Based Molecular Magnets.
 
Gupta, T. and Rajaraman, G.
J. Chem. Sci. 2014,126,1569 DOI: 10.1007/s12039-014-0691-z.


79. view Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion Magnets.
 
Singh,S. K.; Gupta, T. and Rajaraman, G.
Inorg. Chem. 2014,53 (20),10835 DOI: 10.1021/ic500772f.


78. view Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of Structural Diversity and the Structural Distortions.
 
Singh, S. K. ; Gupta, T.; Badkur, P. and Rajaraman, G.
Chem. Eur. J. 2014, 20 (33), 10305 DOI: 10.1002/chem.201402694.


77. view Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on HOPG.
 
Heras,O. M. J.; Mañeru, D. R.; Rosado, L.; Zuazo, J. R.; Castro, G. R.; Tewary, S.; Rajaraman, G.; Aromí, G.; Jiménez, E. and Sañudo E. C.
Chem. Eur. J. 2014, 20 (33), 10439DOI:10.1002/chem.201402814.


76. view Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?
 
Siwatch, R.; Yadav, D.; Mukherjee, G.; Rajaraman, G.and Nagendran, S.
Inorg. Chem. 2014, 53 (10),5073 DOI: 10.1021/ic500116f.


75. view An insight into a base-free Michael addition reaction as catalyzed by a bifunctional nickel N-heterocyclic carbene complex using density functional theory studies.
 
Katari, M.; Rajaraman*, G. and Ghosh, P.
J.Organometallic.Chem. 2015,775,109 DOI: 10.1016/j.jorganchem.2014.02.012.


74. view Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations.
 
Gupta, T.; Rajeshkumar, T. and Rajaraman, G.
Phys. Chem. Chem. Phys. 2014,16(28), 14568 DOI: 10.1016/j.jorganchem.2014.02.012.


73. view Ortho-Hydroxylation of Aromatic Acids by a non-heme FeV=O species: How important is the ligand design?
 
Rajaraman*, G. and Ansari, A.
Phys. Chem. Chem. Phys. 2014, 16 (28), 14601 DOI: 10.1039/C3CP55430A.


72. view Hydroxo-Bridged Dimers of Oxo-Centered Ruthenium(III) Triangle: Synthesis and Spectroscopic and Theoretical Investigations.
 
Upadhyay, A.; Rajpurohit, J.; Singh,M. K. ; Dubey, R.; Srivastava, K. A.; Prof. Dr. Kumar, A.; Prof. Dr. Rajaraman*, G. and Prof. Dr. Shanmugam, M.
Chem. Eur. J. 2014, 20 (20), 6061 DOI: 10.1002/chem.201304826.


71. view Combining Complementary Ligands into one Framework for the Construction of a Ferromagnetically Coupled [MnIII12] Wheel.
 
Dr. Sanz, S.; Frost, M. J.; Rajeshkumar, T.; Dr. Dalgarno, J. S.; Dr.Rajaraman*, G.; Dr. Wernsdorfer, W.; Prof.Schnack*,J.; Dr.Lusby, P. J. and Prof. Brechin , E. K.
Chem. Eur. J. 2014, 20, 3010 DOI: 10.1002/chem.201304740.


70. view Fluoride-Bridged {GdIII3MIII2} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants.
 
Pedersen, K. S.; Dr.Lorusso, G.; Morales, J. J.; Dr. WeyhermĂŒller, T.; Dr. Piligkos, S.; Singh, S. K.; Larsen, D.; Schau-Magnussen, M.; Dr. Rajaraman, G.; Dr. Evangelisti,* M. and Prof. Dr. Bendix , J.
Angew. Chem. Int. Ed. 2014, 53, 2394 (inside cover page) DOI:10.1002/anie.201308240.


69. view Probing the Origin of Magnetic Anisotropy in a Dinuclear {MnIII CuII } Single-Molecule Magnet: The Role of Exchange Anisotropy.
 
Singh, S. K. and Dr. Rajaraman, G.
Chem. Eur. J. 2014, 20 (18),5214 DOI: 10.1002/chem.201304357.


68. view Data Set for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species.
 
Rajaraman*, G. and Ansari, A.
Dataset Papers in Science 2014 (2014), Article ID 753131 DOI:10.1155/2014/753131.


2013

67. view Syntheses, Structures, Magnetic Properties and Density Functional Theoretical Magneto-Structural Correlations of Bis(μ-Phenoxo) and Bis(μ-Phenoxo)-μ-Acetate Dinuclear FeIIINiII Compounds Derived from a Tetraiminodiphenolate Macrocyclic Ligand.
 
Hazra, S.; Bhattacharya, S.; Singh, M. K.; Carrella, L.; Rentschler, E.; Rajaraman,* E. and Mohanta, S.
Inorg. Chem. 2013, 52 (22), 12881 DOI:10.1021/ic400345w.


66. view Digermylene Oxide Complexes: Facile Synthesis and Reactivity.
 
Siwatch, R. K.; Yadav,D.; Mukherjee, G.; Rajaraman, G. and Nagendran, S.
Inorg. Chem. 2013, 52 (23), 13384 DOI:10.1021/ic401720e.


65. view Can anisotropic exchange be reliably calculated using density functional methods? A case study on Trinuclear MnIII-MIII-MnIII (M=Fe, Ru and Os) Cyanometalate SMMs?
 
Singh, S. K. and Rajaraman, G.
Chem. Eur. J. 2013, 20, 113 DOI:10.1002/chem.201303489


64. view Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme MnIV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step?
 
Jaccob, M.;Ansari, A.; Pandey, B. and Rajaraman, G.
Dalton Trans. 2013, 42, 16518 DOI:10.1039/C3DT52290C (Hot article,Cover Page)


63. view Enhancing the double exchange interaction in a mixed valence {VIII–VII} pair: a theoretical perspective.
 
Ghosh, S.; Singh, S. K.; Tewary, S. and Rajaraman, G.
Dalton Trans. 2013, 42, 16490 DOI:10.1039/C3DT51935J


62. view Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II) derivatives: magnetism,photomagnetism and cooperativity.
 
Scott, H. S.; Ross, T. M.; Chilton, N. F.; Gass, I. A.; Moubaraki, B.; Chastanet, G.; Paradis, N.; LĂštard, J. -F.; Vignesh, K. R.; Rajaraman, G.; Batten, S. R. and Murray, K. S.
Dalton Trans. 2013, 42, 16494 DOI:10.1039/C3DT51839F


61. view From antiferromagnetic to ferromagnetic exchange in a family of oximebased MnIII dimers: a magneto-structural study.
 
Barros, W. P.; Inglis, R.; Nichol, G. S.; Rajeshkumar, T.; Rajaraman,* G.; Piligkos, S.; Stumpf*, H. O. and Brechin, E. K.
Dalton Trans. 2013, 42, 16510 DOI: 10.1039/C3DT52009A


60. view Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides.
 
Gass, I. A.; Tewary, S.; Nafady, A.; Chilton, N. F.; Gartshore, C. J.; Asadi, M.; Lupton, D. W.; Moubaraki, B.; Bond, A. M.; Boas, J. F.; Guo, S.-X.; Rajaraman, G. and Murray, K. S.
Inorg. Chem. 2013, 52, 7557 DOI:10.1021/ic400565h


59. view Angular dependence of the exchange interaction in fluoride-bridged GdIII–CrIII complexes.
 
Singh, S. K.; Pedersen, K. S.; Sigrist, M.; Thuesen, C. A.; Schau-Magnussen, M.; Mutka, H.; Piligkos, S.; Weihe, H.; Rajaraman*, G. and Bendix, J.
Chem. Commun. 2013, 49, 5583 DOI:10.1039/C3CC42552E


58. view Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do properties change upon grafting?
 
Totti*, F.; Rajaraman, G.; Iannuzzi, M. and Sessoli, R.
J. Phys. Chem. C. 2013, 117, 7186 DOI:10.1021/jp4009916.


57. view Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal Substitution on the Effective Exchange Interaction.
 
Singh, S. K.; Rajeshkumar, T.;Chandrasekhar, V.; and Rajaraman, G.
Polyhedron 2013, 66, 81 DOI:10.1016/j.poly.2013.02.037


56. view Iron(II) Complexes of Two Amine/Imine N5 Chelate Ligands Containing a 1,4-Diazepane Core – To Crossover or Not To Crossover.
 
Schmidt, M.; Wiedemann, D.; Moubaraki, B.; Chilton, N. F.; Murray, K. S.; Vignesh, K. R.; Rajaraman, G. and Grohmann, A.
Eur. J. Inorg. Chem. 2013, 5, 958 DOI: 10.1002/ejic.201201149


55. view Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron Nitroxide Complexes.
 
Tewary, S.; Gass, I. A.; Murray*, K. S.; and Rajaraman, G.
Eur. J. Inorg. Chem. 2013, 5, 1024 DOI:10.1002/ejic.201201077


54. view Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-4f} pair: A case study on dinuclear {V(IV)-Gd(III)} complexes.
 
Singh, S. K.; and Rajaraman, G.
Dalton Trans. 2013, 42, 3623 DOI:10.1039/C2DT32316H


53. view 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 FeIV=O and FeV=O Intermediates.
 
Ansari, A.; Kaushik, A. and Rajaraman, G.
J. Am. Chem. Soc. 2013, 135, 4235 DOI:10.1021/ja307077f


52. view Synthetic, structural, spectroscopic and theoretical study of a Mn(III)–Cu(II) dimer containing a Jahn–Teller compressed Mn ion.
 
Berg, N.; Hooper, T. N.; Liu, J.; Beedle, C. C.; Singh, S. K.; Rajaraman*, G.; Piligkos, S.; Hill*, S.; Brechin*, E. K. and Jones, L. F.
Dalton Trans. 2013, 42, 207 DOI:10.1039/C2DT31995K


51. view A Computational Perspective on Magnetic Coupling, Magneto-structural Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {GdIII- GdIII}Pair.
 
Rajeshkumar, T.; Singh, S. K.; and Rajaraman, G.
Polyhedron 2013, 52, 1299 DOI:10.1016/j.poly.2012.06.017


2012

50. view Physical studies of large odd-numbered-metal, odd-electron, anti-ferromagnetically coupled ringsexhibiting differing classes of spin frustration.
 
Baker, M. L.; Timco, G. A.; Piligkos, S.; Mathieson, J.; Mutka, H.; Tuna, F.; KozƂowski, P.; Antkowiak, M.; Guidi, T.; Gupta, T.; Rath, H.; Woolfson, R. J.; Kamieniarz, G.; Pritchard, R. G.; Weihe, H.; Cronin, L.; Rajaraman, G.; Collison, D.; McInnes, E. J. L. and Winpenny R. E. P.
Proc. Nat. Acad. Sci. USA 2012, 109, 19113 DOI:10.1073/pnas.1213127109


49. view Aminotroponiminato germa acid Halides with a Ge(E)X Moiety (E = S, Se; X = F,Cl)
 
Sinhababu, S.; Siwatch, R. K.; Mukherjee, G.; Rajaraman, G. and Nagendran, S.
Inorg. Chem. 2012, 51, 9240 DOI:10.1021/ic300715y


48. view Is radical bridge a route to strong exchange interactions in lanthanide complexes?Computational Examination
 
Rajeshkumar, T. and Rajaraman, G.
Chem. Commun. 2012, 7856 DOI:10.1039/C2CC33483F


47. view A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High- valent FeIV=NTs Species
 
Jaccob. M. and Rajaraman, G.
Dalton Trans. 2012, 41, 10430 DOI:10.1039/C2DT31071F


46. view On the controversy of metal ion composition on Amine oxygenase (AurF):A computational investigation
 
Jayapal*, P. and Rajaraman, G.
Phys. Chem. Chem. Phys. 2012, 14, 9050 DOI:10.1039/C2CP40874K


45. view A Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne Hydroamination Reaction
 
Katari, M.; Rajaraman*, G. and Ghosh, P.
Inorg. Chem. 2012, 51, 5593 DOI:10.1021/ic2024605


44. view What controls the magnetic interaction in bis-μ-alkoxo Mn(III) dimers? A combined experimental and theoretical exploration
 
Berg, N.; Rajeshkumar, T.; Taylor, S. M.; Brechin, E. K.; Rajaraman*, E. and Jones, L. F.
Chem. Eur. J. 2012, 18, 5906 DOI:10.1002/chem.201102828


43. view 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)
 
Madhavan, J. Gopalan Rajaraman* and Federico Totti
Theo. Chem. Acc. 2012, 131,1150 DOI:10.1007/s00214-012-1150-x.


2011

42. view Density functional theory study of speciation of Uranyl ion in Fulvic Acid and Humic Acid
 
Sundararajan, M.; Rajaraman, G. and Ghosh, S.
Phys. Chem. Chem. Phys. 2011, 13, 18038 DOI: 10.1039/C1CP21238A.


41. view Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps
 
Singh, S. K.; Tibrewal, N. K. and Rajaraman, G.
Dalton Trans. 2011, 40, 10897 DOI: 10.1039/C1DT10600G.


40. view Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged Ό-Phenoxo-Ό(1,1)-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration
 
Sasmal, S.; Hazra, S.; Kundu, P.; Dutta, S.; Rajaraman*, G.; Sañudo, E. C. and Mohanta, S.
Inorg. Chem. 2011, 50, 7257 DOI:10.1021/ic200833y.


39. view Density functional studies on the energetic of methyl thiols and other alkyl/aromatic substituted thiols on Au(111)
 
Rajaraman, G.; Caneschi, A.; Gatteschi, D. and Totti, F.
Phys. Chem. Chem. Phys. 2011, 13, 3886 DOI:10.1039/C0CP02042G.


2010

38. view A DFT exploration of the organization of thiols on Au(111): A route to SAM of Magnetic molecules
 
Rajaraman, G.; Caneschi, A.; Gatteschi, D. and Totti, F.
J. Mater. Chem. 2010, 20, 10747 DOI: 10.1039/C0JM02481C.


Publications from outside

2009

37. view Theoretical methods enlighten magnetic properties of a family of Mn6 single-molecule magnets
  Cremades, E.; Cano, J.; Ruiz*, E.; Rajaraman*, G.; Milios, C. J. and Brechin, E. K.
Inorg. Chem. 2009, 48, 8012 DOI: 10.1021/ic900992r.

36. view Distribution and Transferability of Spin-Hamiltonian Parameters in a Family of Cr(III)7M(II) Wheels   Piligkos, S.; Weihe, H.; Bill, E.; Neese, F.; Mkami, H. E.; Smith, G. M.; Collison, D.; Rajaraman, G.; Timco, G. A.; Winpenny, R. E. P. and McInnes, E. J. L.
Chem. Eur. J. . 2009, 15, 3152 DOI:10.1002/chem.200801895.

35. view Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations   Rajaraman*, G.; Totti, F.; Bencini, A.; Caneschi, A.; Sessoli, R. and Gatteschi, D.
Dalton Trans. . 2009, 3153 DOI:10.1039/B817540C.


34. view Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals   Bencini, A.; Rajaraman, G.; Totti, F. and Tusa, M.
Superlattice Mircrost. 2009, 46, 4 DOI:10.1016/j.spmi.2008.12.006.


2008

33. view Trinuclear {M1}CN{M2}2 Complexes (M1 = CrIII, FeIII, CoIII; M2 = CuII, NiII, MnII). Are Single Molecule magnets Predictable?   Atanasov, M.; Busche, C.; Comba, P.; Fadi, E. H.; Martin,B.; Rajaraman, G.; Slageren, J. V. and Wadepohl, H.
Inorg. Chem. 2008, 47, 8112 DOI:10.1021/ic800556c.


32. view The mechanism of the copper-bispidine catalyzed aziridination of styrene. A combined experimental and theoretical study   Comba, P.; Lang, C.; Laorden, C. L.; Rajaraman, G. and Muruganantham, A.
Chem. Eur. J. 2008, 14, 5313 DOI:10.1002/chem.200701910.


31. view Is corannulene a better diene or dienophile? A DFT analysis   Jayapal, P.; Sundararajan, M.; Rajaraman, G.; Venuvanalingam, P.; Kalagi, R.and Gadre S. R.
J. Phys. Org. Chem. 2008, 21, 146 DOI:10.1002/poc.1299.


30. view Epoxidation of cyclooctene by a non-heme FeIV=O complex: A density functional study   Comba, P. and Rajaraman, G.
Inorg. Chem. 2008, 47, 78 DOI:10.1021/ic701161r.


29. view Catalytic Reaction mechanism of Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration   Comba, P.; Knoppe, S.; Martin, B.; Rajaraman, G.; Rolli, C.; Shapiro, B. and Stork, T.
Chem. Eur. J. 2008, 14, 344. DOI:10.1002/chem.200700865.


2007

28. view Studies of a linear single-molecule magnet   Prescimone, A.; Wolowska, J.; Rajaraman, G.; Parsons, S.; Wernsdorfer, W.; Murugesu, M.; Christou, G.; Piligkos, S.; McInnes, E. J. L. and Brechin, E. K.
Dalton Trans. 2007, 45, 5282 DOI:10.1039/B713163A.


27. view Novel biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins   Bautz, J.; Comba,P.; Laorden, C. L.; Menzel, M. and Rajaraman, G.
Angew. Chem. Int. Ed. Eng. 2007, 46, 8067 DOI:10.1002/anie.200701681.


26. view A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2   Comba, P.; Rajaraman, G. and Rohwer, H.
Inorg. Chem. 2007, 46, 3826 DOI:10.1021/ic061129y.


2006

25. view A Family of [Mn6] complexes featuring tripodal ligands   Budd, E.; White, F.; Parsons, S.; Wernsdorfer, W.; Christou, G. and Brechin. E. K.
Inorg. Chem. 2006, 45, 6782 DOI:10.1021/ic060676g.


24. view Studies of An Fe9 Tridiminished Icosahedron   Tolis, E. I.; Engelhardt, L. P.; Mason, P. V.; Rajaraman, G.; Kindo, K.;Luban,M.; Matsuo, A.; Nojiri, H.; Raftery, J.; Schröder, C.; Timco, G. A.; Tuna,F.; Wernsdorfer, W.and Winpenny, R. E. P.
Chem. Eur. J. 2006, 35, 8961 DOI:10.1002/chem.200600400.


23. view Encouraging chromium (III) ions to form larger clusters: syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters   Talbot-Eeckelaers, C. E.; Rajaraman, G.; Cano, J.; AromĂ­, G.; Ruiz, E. and Brechin, E. K.
Eur. J. Inorg. Chem. 2006, 17, 3382 DOI:10.1002/ejic.200600377.


22. view Determination of solution structures of Bis- and Tris(macrocyclic) melamine Cu(II) complexes.   Comba, P.; Lampeka, Y. D.; Prikhod’ko, A. I. and Rajaraman, G.
Inorg. Chem. 2006, 45, 3632 DOI:10.1021/ic052124o.


21. view DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy   Atanasov, M.; Comba,P.; Martin, B.; MĂŒller, V.; Rajaraman, G. and Rohwer, H.
J. Comput. Chem. 2006, 12, 1263 DOI:10.1002/jcc.20412.


20. view A Family of Ferro- and Antiferromagnetically coupled Decametallic chromium(III) wheels.   Low, D. M.; Rajaraman, G.; Helliwell, M.; Timco, G.; Slageren, J.V.; Sessoli, R.; Ochsenbien, S. T.; Bircher, R.; Dobe, C.; Waldmann, O.; GĂŒdel, H.-U.; Adams, M. A.; Ruiz, E.; Alvarez, S.; McInnes, E. J. L.
Chem. Eur. J. 2006, 12, 1385 DOI:10.1002/chem.200501041.


2005

19. view Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands towards Copper(II).   Stephan, H.; Geipel, G.; Bernhard, G.; Hahn, U.; Vögtle, F.; Comba,P. and Rajaraman,G.
Eur. J. Inorg. Chem. 2005, 22, 4508 DOI:10.1002/ejic.200500176.


18. view Theoretical Determination of the Exchange Coupling Constants of a Single-Molecule Magnet Fe10 Complex.   Rajaraman, G.; Ruiz, E.; Cano, J. and Alvarez, S.
Chem. Phys. Lett. 2005, 415, 6 DOI:10.1016/j.cplett.2005.08.037.


17. view An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride.   Sundararajan, M.; Rajaraman, G.; Jayapal, P.; Tamilmani, V. and Venuvanalingam, P.
Theo. Chem. 2005, 750, 153 DOI:10.1016/j.theochem.2005.06.018.


16. view Theoretical studies on a binuclear and tetranuclear Ni pivalate Complexes.   Rajaraman*, G.; Christensen, K. E.; Larsen, F. K.; Timco, G. A. and Winpenny, R. E. P.
Chem. Commun. 2005, 3053. DOI:10.1039/B502115D.


15. view Symmetry and Topology Determine the MoV-CN-MnII Exchange Interactions in High-Spin Molecules.   Ruiz, E.; Rajaraman, G.; Alvarez, S.; Gillon, B.; Stride, J.; Clerac, R.; Larionova, J. and Decurtins, S.
Angew. Chem. Int. Ed. 2005, 117, 2771. DOI:10.1002/anie.200500129.


14. view Studies of an Enneanuclear Manganese Single-Molecule Magnet.   Piligkos, S.; Rajaraman, G.; Soler, M.; Kirchner, N.; van Slageren, J.; Bircher, R.; Parsons, S.; Guedel, H.-U.; Kortus, J.; Wernsdorfer, W.; Christou, G.; Brechin, E. K.
J. Am. Chem. Soc. 2005, 127, 5572. DOI: 10.1021/ja042302x


13. view Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer.   Rajaraman, G.; Sanudo, E. C.; Helliwell, M.; Piligkos, S.; Wernsdorfer, W.; Christou, G. and Brechin, E. K.
Polyhedron 2005, 24, 2450. DOI: 10.1016/j.poly.2005.03.046


2004

12. view A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties.   Rajaraman G.; Murugesu, M.; Sanudo C. E.; Soler M.; Wernsdorfer W.; Helliwell M.; Muryn C.; Raftery J.; Teat S. J.; Christou G. and Brechin, E. K.
J. Am. Chem. Soc. 2004, 126, 15445. DOI: 10.1021/ja0471929


11. view New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and Hexaicosametallic Mn(III) Clusters and their Magnetic Properties.   Jones, L. F.; Rajaraman, G.; Brockman, J.; Murugesu, M.; Raftery, J.; Teat,S. J.; Wernsdorfer,W.; Christou,G.; Brechin ,E. K. and Collison, D.
Chem. Eur. J. 2004, 10, 5180. DOI: 10.1002/chem.200400301


10. view Nickel pivalate complexes: Structural variations and magnetic susceptibility and inelastic neutron scattering studies.   Chaboussant, G.; Basler, R.; GĂŒdel, H.-U.; Ochsenbein, S.; Parkin, A.; Parsons, S.; Rajaraman, G.; Sieber, A.; Smith, A. A.; Timco, G. and Winpenny, R. E. P.
Dalton Trans. 2004, 2758. DOI: 10.1039/B406112H


9. view Synthesis, properties, reactivity and DFT calculations on a novel Mn(II) carboxylate triangle.   Christian, P.; Rajaraman, G.; Harrison, A.; McDouall, J. J. W.; Raftery, J. T.; Winpenny R. E. P.
Dalton Trans. 2004, 2550. DOI: 10.1039/B407126C


8. view Resonant quantum tunnelling in a New Iron(III)-Based Single-Molecule magnet.   Moragues-Canovas, M.; Riviere, E.; Ricard, L.; Paulsen, C.; Wernsdorfer, W.; Rajaraman, G.; Brechin, E. K. and Mallah, T.
Adv. Mater. 2004, 16, 1101. DOI: 10.1002/adma.200306479


7. view Density functional calculations of exchange interactions in a tetradecametallic iron cluster with a very large spin ground state.   Rajaraman, G.; Cano Joan.; Brechin, E. K. and McInness E. J. L.
Chem. Comm. 2004, 1476. DOI: 10.1039/B403496A


6. view Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition metal Cluster.   Piligkos, S.; Collison D.; Oganesyan V. S.; Rajaraman, G.;, Timko, G.; Thomson, A.J.; Winpenny, R; E. P. and McInnes, E. J. L.
Phys. Rev. B 2004, 69, 134424. DOI:10.1103/PhysRevB.69.134424


5. view Structural magnetic and DFT studies of a hydroxide-bridged {Cr8} wheels.   Christian, P.; Rajaraman, G.; Harriso,n A.; McDouall,J. J. W.; Raftery, J. T.; Winpenny, R. E. P.;
Dalton Trans. 2004, 1511. DOI:10.1039/B404031G


4. view An Fe(III) Wheel With a Zwitterionic Ligand: The Structure and Magnetic Properties of [Fe(OMe)2(proline)]12[ClO4]12.   Abu-Nawwas, A.-A. H.; Cano, J.; Christian, P.; Mallah, T.; Rajaraman, G.; Teat, S. J.; Winpenny; R. E. P. and Yukawa, Y.
Chem. Commun. 2004, 314. DOI:10.1039/B312947K


2003

3. view A Novel Undecametallic Iron(III) Cluster with an S = 11/2 Spin Ground State.   Jones, L. F.; Brechin, E. K.; Collison, D.; Helliwell, M.; Mallah, T.; Piligkos, S.; Rajaraman, G.; Wernsdorfer, W.
Inorg. Chem. 2003, 442(21), 6601. DOI:10.1002/anie.200390034


2. view 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.   Collison, D.; Murrie, M.; Oganesyan, V, S.; Piligkos, S.; Poolton, N. R. J.; Rajaraman, G.; Smith, G. M.; Thomson, A. J.; Timko, G. A.; Wernsdorfer, W.; Winpenny, R. E. P. and McInnes, E. J. L.
Inorg. Chem. 2003, 42(17), 5293. DOI:10.1021/ic034541b


1. view Synthesis and Characterization of Heterometallic {Cr7M} Wheels.   Larsen, F. K.; McInnes, E. J. L; El Mkami, H.; Overgaard, J.; Piligkos, S.; Rajaraman, G.; Rentschler, E.; Smith, Andrew, A.; Smith, Graham M. Boote Val; Jennings M.; Timco G. A.and Winpenny R.. E. P.
Angew. Chem. Int. Ed. Engl. 2003, 42(1), 101. DOI:10.1002/anie.200390034