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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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149. 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. Asian. J.2018 ,

148. 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 ,

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 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, Saurabh Kumar Singh, and Gopalan Rajaraman
Inorg. Chem.2018 , 57, 1846-1858

145. 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

144. 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

143. 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

142. 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

141. 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

140. 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


139. 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

138. 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

137. 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

136. 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

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 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

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 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

131. 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

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 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

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 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

126. 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

125. 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

124. 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


123. 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

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


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.


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.


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


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.


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.


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


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.


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.


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.


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.


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


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


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