Welcome @ Molecular Modelling Group

Publications of the Molecular Modelling Group from Magnetism


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.

Jump to year: 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015


2016


120. 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

119. 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 Under Reviison DOI:

118. 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:


117. 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


116. 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


115. 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


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.;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

> 105. view Large Hexadecametallic {MnIIIâIII} 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

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

104.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

103. 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

102. 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

101. 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

99. 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


98. 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


95. 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.


92. 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.


91. view Neutral diiron(iii) complexes with Fe2(μ-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.


90. 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.


89. 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.


88. 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.


87. 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).


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.; Létard, 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)


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.


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.


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. Weyhermüller, 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.


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.


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


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.; Lètard, 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


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


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.; Kozłowski, 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


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


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


2011

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 μ-Phenoxo-μ(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.


2010

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.


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.


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.


2006

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.; Aromí, G.; Ruiz, E. and Brechin, E. K.
Eur. J. Inorg. Chem. 2006, 17, 3382 DOI:10.1002/ejic.200600377.


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.; Güdel, 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

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.


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.; Güdel, 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