Gopalan Rajaraman - Publications

Affiliations: 
Department of Chemistry Indian Institute of Technology Bombay, India 

184 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Comba P, Enders M, Großhauser M, Hiller M, Klingeler R, Koo C, Müller D, Rajaraman G, Swain A, Tavhelidse M, Wadepohl H. Validation of Ab-initio-predicted Magnetic Anisotropies and Magneto-structural Correlations in Linear Hetero-trinuclear DyIII-NiII2 Compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33884678 DOI: 10.1002/chem.202100626  1
2021 Ray K, Chandra A, Ansari M, Monte-Pérez I, Kundu S, Rajaraman G. Ligand Constraint Induced Peroxide Activation for Electrophilic Reactivity. Angewandte Chemie (International Ed. in English). PMID 33843113 DOI: 10.1002/anie.202100438  0.6
2021 Biswas JP, Ansari M, Paik A, Sasmal S, Paul S, Rana S, Rajaraman G, Maiti D. Effect of ligand backbone on the reactivity and mechanistic paradigm of non-heme iron(IV)-oxo during olefin epoxidation. Angewandte Chemie (International Ed. in English). PMID 33836110 DOI: 10.1002/anie.202102484  0.6
2020 Caporale C, Sobolev AN, Phonsri W, Murray KS, Swain A, Rajaraman G, Ogden MI, Massi M, Fuller RO. Lanthanoid pyridyl-β-diketonate 'triangles'. New examples of single molecule toroics. Dalton Transactions (Cambridge, England : 2003). PMID 33220677 DOI: 10.1039/d0dt02855j  0.64
2020 Ansari M, Senthilnathan D, Rajaraman G. Deciphering the origin of million-fold reactivity observed for the open core diiron [HO-Fe-O-Fe[double bond, length as m-dash]O] species towards C-H bond activation: role of spin-states, spin-coupling, and spin-cooperation. Chemical Science. 11: 10669-10687. PMID 33209248 DOI: 10.1039/D0Sc02624G  0.6
2020 Dey S, Rajaraman G. An approach to estimate the barrier height for magnetisation reversal in {Dy} SMMs using calculations. Dalton Transactions (Cambridge, England : 2003). 49: 14781-14785. PMID 33079112 DOI: 10.1039/d0dt03129a  0.56
2020 Borah A, Dey S, Gupta SK, Walawalkar MG, Rajaraman G, Murugavel R. Enhancing the barrier height for Yb(III) single-ion magnets by modulating axial ligand fields. Chemical Communications (Cambridge, England). 56: 11879-11882. PMID 33021294 DOI: 10.1039/D0Cc01370F  0.56
2020 Canaj AB, Dey S, Wilson C, Céspedes O, Rajaraman G, Murrie M. Engineering macrocyclic high performance pentagonal bipyramidal Dy(III) single-ion magnets. Chemical Communications (Cambridge, England). PMID 32902527 DOI: 10.1039/D0Cc04559D  0.56
2020 Rajaraman G, Sarkar A, Dey S. Role of Coordination Number and Geometry in Controlling the Magnetic Anisotropy in Fe(II), Co(II) and Ni(II) Single-Ion Magnets. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32729641 DOI: 10.1002/Chem.202003211  0.84
2020 Sen A, Vyas N, Pandey B, Rajaraman G. Deciphering the mechanism of oxygen atom transfer by non-heme Mn-oxo species: an ab initio and DFT exploration. Dalton Transactions (Cambridge, England : 2003). PMID 32613212 DOI: 10.1039/D0Dt01785J  0.32
2020 Hay MA, Sarkar A, Craig GA, Marriott KER, Wilson C, Rajaraman G, Murrie M. A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii). Chemical Communications (Cambridge, England). PMID 32432288 DOI: 10.1039/D0Cc02382E  0.84
2020 Kalita P, Ahmed N, Bar AK, Dey S, Jana A, Rajaraman G, Sutter JP, Chandrasekhar V. Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues. Inorganic Chemistry. PMID 32309926 DOI: 10.1021/Acs.Inorgchem.0C00751  1
2020 Acharya J, Sarkar A, Kumar P, Kumar V, Flores Gonzalez J, Cador O, Pointillart F, Rajaraman G, Chandrasekhar V. Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co complexes. Dalton Transactions (Cambridge, England : 2003). PMID 32211713 DOI: 10.1039/D0Dt00315H  1
2020 Comba P, Faltermeier D, Krieg S, Martin B, Rajaraman G. Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands. Dalton Transactions (Cambridge, England : 2003). PMID 32066998 DOI: 10.1039/C9Dt04578C  1
2020 Canaj AB, Dey S, Céspedes O, Wilson C, Rajaraman G, Murrie M. There is nothing wrong with being soft: using sulfur ligands to increase axiality in a Dy(iii) single-ion magnet. Chemical Communications (Cambridge, England). PMID 31922161 DOI: 10.1039/C9Cc07292F  0.56
2019 Norre MS, Gao C, Dey S, Gupta SK, Borah A, Murugavel R, Rajaraman G, Overgaard J. High-Pressure Crystallographic and Magnetic Studies of Pseudo- Symmetric Dy(III) and Ho(III) Single-Molecule Magnets. Inorganic Chemistry. PMID 31829583 DOI: 10.1021/Acs.Inorgchem.9B02962  0.56
2019 Craig GA, Velmurugan G, Wilson C, Valiente R, Rajaraman G, Murrie M. Magnetic Properties of a Family of [MnLn] Wheel Complexes: An Experimental and Theoretical Study. Inorganic Chemistry. PMID 31588739 DOI: 10.1021/Acs.Inorgchem.9B01592  0.84
2019 Rajaraman G, Swain A, Sarkar A. Role of Ab initio Calculations in the Design and Development of Organometallic Lanthanide Based Single-Molecule Magnets. Chemistry, An Asian Journal. PMID 31557389 DOI: 10.1002/Asia.201900828  0.84
2019 Brechin EK, Dearle A, Cutler D, Fraser H, Sanz S, Lee E, Dey S, Diaz-Ortega I, Nichol G, Nojiri H, Evangelisti M, Rajaraman G, Schnack J, Cronin L. An [FeIII34] molecular metal oxide. Angewandte Chemie (International Ed. in English). PMID 31535459 DOI: 10.1002/Anie.201911003  0.68
2019 Gupta SK, Shanmugan S, Rajeshkumar T, Borah A, Damjanović M, Schulze M, Wernsdorfer W, Rajaraman G, Murugavel R. A single-ion single-electron cerrous magnet. Dalton Transactions (Cambridge, England : 2003). PMID 31513208 DOI: 10.1039/C9Dt03052B  1
2019 Singh MK, Khatua M, Shukla P, Rajaraman G. A Design Criteria to Achieve a Giant Ising-Type Anisotropy in CoII Encapsulated Metallo-Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31506987 DOI: 10.1002/Chem.201903618  1
2019 Rajaraman G, Sarkar A, Tewary S, Sinkar S. Magnetic Anisotropy in Co(II)X4 (X = O, S, Se) Single-Ion Magnets: Role of Structural Distortions Vs. Heavy atom effect. Chemistry, An Asian Journal. PMID 31489772 DOI: 10.1002/Asia.201901140  1
2019 Langley SK, Vignesh KR, Gupta T, Gartshore CJ, Rajaraman G, Forsyth CM, Murray KS. New examples of triangular terbium(iii) and holmium(iii) and hexagonal dysprosium(iii) single molecule toroics. Dalton Transactions (Cambridge, England : 2003). PMID 31482898 DOI: 10.1039/C9Dt02419K  1
2019 Rajeshkumar T, Jose R, Remya PR, Rajaraman G. Theoretical Studies on Trinuclear {MnGd} and Tetranuclear {MnGd} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto-Structural Correlations. Inorganic Chemistry. 58: 11927-11940. PMID 31414797 DOI: 10.1021/Acs.Inorgchem.9B01503  1
2019 Acharya J, Swain A, Chakraborty A, Kumar V, Kumar P, Gonzalez JF, Cador O, Pointillart F, Rajaraman G, Chandrasekhar V. Slow Magnetic Relaxation in Dinuclear CoY Complexes. Inorganic Chemistry. PMID 31368683 DOI: 10.1021/Acs.Inorgchem.9B00864  1
2019 Rosado Piquer L, Dey S, Castilla-Amorós L, Teat SJ, Cirera J, Rajaraman G, Sañudo EC. Microwave assisted synthesis of heterometallic 3d-4f MLn complexes. Dalton Transactions (Cambridge, England : 2003). PMID 31347642 DOI: 10.1039/C9Dt02567G  0.56
2019 Murrie M, Canaj A, Dey S, Regincós Marti E, Wilson C, Rajaraman G. Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets. Angewandte Chemie (International Ed. in English). PMID 31343095 DOI: 10.1002/Anie.201907686  0.56
2019 Hay MA, Sarkar A, Craig GA, Bhaskaran L, Nehrkorn J, Ozerov M, Marriott KER, Wilson C, Rajaraman G, Hill S, Murrie M. In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and methods: a study of trigonal bipyramidal Co(ii). Chemical Science. 10: 6354-6361. PMID 31341591 DOI: 10.1039/C9Sc00987F  0.84
2019 Peng Y, Singh MK, Mereacre V, Anson CE, Rajaraman G, Powell AK. Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) "Butterfly" complexes: how important are the transition metal ions here? Chemical Science. 10: 5528-5538. PMID 31293737 DOI: 10.1039/C8Sc05362F  1
2019 Hay MA, Sarkar A, Marriott KER, Wilson C, Rajaraman G, Murrie M. Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(ii) complexes. Dalton Transactions (Cambridge, England : 2003). PMID 31282505 DOI: 10.1039/C9Dt02187F  0.84
2019 Tripathi S, Vaidya S, Ansari KU, Ahmed N, Rivière E, Spillecke L, Koo C, Klingeler R, Mallah T, Rajaraman G, Shanmugam M. Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes. Inorganic Chemistry. PMID 31246445 DOI: 10.1021/Acs.Inorgchem.9B00632  0.92
2019 Mandal D, Dolai R, Kumar R, Suhr S, Chrysochos N, Kalita P, Narayanan RS, Rajaraman G, Schulzke C, Sarkar B, Chandrasekhar V, Jana A. Influence of N-Substitution on the Formation and Oxidation of NHC-CAAC Derived Triazaalkenes. The Journal of Organic Chemistry. PMID 31187990 DOI: 10.1021/Acs.Joc.9B00774  1
2019 Dey S, Velmurugan G, Rajaraman G. How important is the coordinating atom in controlling magnetic anisotropy in uranium(iii) single-ion magnets? A theoretical perspective. Dalton Transactions (Cambridge, England : 2003). PMID 31145395 DOI: 10.1039/C9Dt01869G  0.84
2019 Sharma MK, Sinhababu S, Mahawar P, Mukherjee G, Pandey B, Rajaraman G, Nagendran S. Donor-acceptor-stabilised germanium analogues of acid chloride, ester, and acyl pyrrole compounds: synthesis and reactivity. Chemical Science. 10: 4402-4411. PMID 31057767 DOI: 10.1039/C8Sc05380D  0.36
2019 Canaj AB, Singh MK, Regincós Marti E, Damjanović M, Wilson C, Céspedes O, Wernsdorfer W, Rajaraman G, Murrie M. Boosting axiality in stable high-coordinate Dy(iii) single-molecule magnets. Chemical Communications (Cambridge, England). PMID 31049540 DOI: 10.1039/C9Cc00965E  1
2019 Biswas S, Kumar P, Swain A, Gupta T, Kalita P, Kundu S, Rajaraman G, Chandrasekhar V. Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the toroidic ground state in the Tb analogue. Dalton Transactions (Cambridge, England : 2003). PMID 30993275 DOI: 10.1039/C9Dt00592G  1
2019 Singh MK, Rajaraman G. Theoretical Studies on Hexanuclear [M(μ-O/OH)] (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations. Inorganic Chemistry. PMID 30741554 DOI: 10.1021/Acs.Inorgchem.8B03257  1
2019 Murray K, Langley S, Vignesh K, Moubaraki B, Rajaraman G. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30706555 DOI: 10.1002/Chem.201805765  0.44
2019 Sharma MK, Ansari M, Mahawar P, Rajaraman G, Nagendran S. Expanding the limits of catalysts with low-valent main-group elements for the hydroboration of aldehydes and ketones using [LSn(ii)][OTf] (L = aminotroponate; OTf = triflate). Dalton Transactions (Cambridge, England : 2003). 48: 664-672. PMID 30542686 DOI: 10.1039/C8Dt02857E  0.6
2018 Díaz-Ortega IF, Herrera JM, Reyes Carmona Á, Galán-Mascarós JR, Dey S, Nojiri H, Rajaraman G, Colacio E. A Chiral Bipyrimidine-Bridged Dy SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier. Frontiers in Chemistry. 6: 537. PMID 30467538 DOI: 10.3389/Fchem.2018.00537  0.56
2018 Chattopadhyay K, Heras Ojea MJ, Sarkar A, Murrie M, Rajaraman G, Ray D. Trapping of a Pseudotetrahedral CoO Core in Mixed-Valence Mixed-Geometry [Co] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism. Inorganic Chemistry. PMID 30351068 DOI: 10.1021/Acs.Inorgchem.8B01577  0.84
2018 Panda C, Chandra A, Corona T, Andris E, Pandey B, Garai S, Lindenmaier N, Kuenstner S, Farquhar ER, Roithova J, Rajaraman G, Driess M, Ray K. Nucleophilic vs Electrophilic Reactivity of Bioinspired Super-oxido Nickel(II) Complexes. Angewandte Chemie (International Ed. in English). PMID 30204293 DOI: 10.1002/Anie.201808085  0.32
2018 De S, Chamoreau LM, El Said H, Li Y, Flambard A, Boillot ML, Tewary S, Rajaraman G, Lescouëzec R. Thermally-Induced Spin Crossover and LIESST Effect in the Neutral [Fe(bik)(NCX)] Complexes: Variable-Temperature Structural, Magnetic, and Optical Studies (X = S, Se; bik = bis(1-methylimidazol-2-yl)ketone). Frontiers in Chemistry. 6: 326. PMID 30186827 DOI: 10.3389/Fchem.2018.00326  1
2018 Ghosh S, Mandal S, Singh MK, Liu CM, Rajaraman G, Mohanta S. Experimental and theoretical exploration of magnetic exchange interactions and single-molecule magnetic behaviour of bis(η:η:μ-carboxylate)Gd/Dy systems. Dalton Transactions (Cambridge, England : 2003). PMID 30066015 DOI: 10.1039/C8Dt02008F  1
2018 Canaj AB, Singh MK, Wilson C, Rajaraman G, Murrie M. Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(iii) single-ion magnets. Chemical Communications (Cambridge, England). PMID 29989637 DOI: 10.1039/C8Cc03929A  1
2018 Sarkar A, Velmurugan G, Rajeshkumar T, Rajaraman G. Deciphering the origin of invariance in magnetic anisotropy in {FeS} complexes: a theoretical perspective. Dalton Transactions (Cambridge, England : 2003). PMID 29978163 DOI: 10.1039/C8Dt02145G  1
2018 Vignesh KR, Langley SK, Gartshore CJ, Borilović I, Forsyth CM, Rajaraman G, Murray KS. Rationalizing the sign and magnitude of the magnetic coupling and anisotropy in dinuclear manganese(iii) complexes. Dalton Transactions (Cambridge, England : 2003). PMID 29951677 DOI: 10.1039/C8Dt01410H  0.48
2018 Chakraborty A, Goura J, Kalita P, Swain A, Rajaraman G, Chandrasekhar V. Heterometallic 3d-4f single molecule magnets containing diamagnetic metal ions. Dalton Transactions (Cambridge, England : 2003). PMID 29922800 DOI: 10.1039/C8Dt01883A  1
2018 Fraser HWL, Smythe L, Dey S, Nichol GS, Piligkos S, Rajaraman G, Brechin EK. A simple methodology for constructing ferromagnetically coupled Cr(iii) compounds. Dalton Transactions (Cambridge, England : 2003). PMID 29877529 DOI: 10.1039/C8Dt01963K  0.68
2018 Jana A, Mandal D, Dolai R, Kalita P, Narayanan RS, Kumar R, Sobottka S, Sarkar B, Rajaraman G, Chandrasekhar V. "Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N-Alkyl Substituted CAAC. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29797625 DOI: 10.1002/Chem.201802587  1
2018 Díaz-Ortega IF, Herrera JM, Aravena D, Ruiz E, Gupta T, Rajaraman G, Nojiri H, Colacio E. Designing a Dy Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts. Inorganic Chemistry. PMID 29775043 DOI: 10.1021/Acs.Inorgchem.8B00427  1
2018 Craig GA, Sarkar A, Woodall CH, Hay MA, Marriott KER, Kamenev KV, Moggach SA, Brechin EK, Parsons S, Rajaraman G, Murrie M. Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure. Chemical Science. 9: 1551-1559. PMID 29675200 DOI: 10.1039/C7Sc04460G  0.84
2018 Hänninen MM, Mota AJ, Sillanpää R, Dey S, Velmurugan G, Rajaraman G, Colacio E. Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/Alkoxide Bridged MnLnComplexes: On the Nature of the Magnetic Exchange and Magnetic Anisotropy. Inorganic Chemistry. PMID 29565579 DOI: 10.1021/Acs.Inorgchem.7B02917  0.84
2018 Sharma MK, Sinhababu S, Yadav D, Mukherjee G, Rajaraman G, Nagendran S. Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their Complexation Behaviour towards Group 6 Metal Carbonyls. Chemistry, An Asian Journal. PMID 29505706 DOI: 10.1002/Asia.201800248  0.36
2018 Rajaraman G, Kumar R, Ansari A. Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29504691 DOI: 10.1002/Chem.201800380  1
2018 Vaidya S, Shukla P, Tripathi S, Rivière E, Mallah T, Rajaraman G, Shanmugam M. Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(II) Complexes: A Comparative Study on Its Magnetization Relaxation Dynamics Phenomenon. Inorganic Chemistry. PMID 29485862 DOI: 10.1021/Acs.Inorgchem.8B00160  0.92
2018 Singh MK, Rajeshkumar T, Kumar R, Singh SK, Rajaraman G. Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies. Inorganic Chemistry. PMID 29388766 DOI: 10.1021/Acs.Inorgchem.7B02775  1
2018 Vignesh KR, Langley SK, Moubaraki B, Murray KS, Rajaraman G. Understanding the Mechanism of Magnetic Relaxation in Pentanuclear {MnIVMnIII2LnIII2} Single-Molecule Magnets. Inorganic Chemistry. PMID 29308893 DOI: 10.1021/Acs.Inorgchem.7B02608  0.48
2017 Kumar R, Katari M, Choudhary A, Rajaraman G, Ghosh P. Computational Insight Into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex. Inorganic Chemistry. 56: 14859-14869. PMID 29218992 DOI: 10.1021/Acs.Inorgchem.7B02097  1
2017 Gupta SK, Rajeshkumar T, Rajaraman G, Murugavel R. 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 ). Dalton Transactions (Cambridge, England : 2003). PMID 29215670 DOI: 10.1039/C7Dt04020B  1
2017 Vignesh KR, Langley SK, Swain A, Moubaraki B, Damjanović M, Wernsdorfer W, Rajaraman G, Murray KS. Slow Magnetic Relaxation and Single-Molecule Toroidal Behaviour in a Family of Heptanuclear {CrIII LnIII6 } (Ln=Tb, Ho, Er) Complexes. Angewandte Chemie (International Ed. in English). PMID 29205765 DOI: 10.1002/Anie.201711844  0.64
2017 Upadhyay A, Vignesh KR, Das C, Singh SK, Rajaraman G, Shanmugam M. Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies. Inorganic Chemistry. PMID 29087710 DOI: 10.1021/Acs.Inorgchem.7B02357  1
2017 Vignesh KR, Soncini A, Langley SK, Wernsdorfer W, Murray KS, Rajaraman G. Ferrotoroidic ground state in a heterometallic {Cr(III)Dy(III)6} complex displaying slow magnetic relaxation. Nature Communications. 8: 1023. PMID 29044098 DOI: 10.1038/S41467-017-01102-5  0.6
2017 Mandal D, Dolai R, Chrysochos N, Kalita P, Kumar R, Dhara D, Maiti A, Narayanan RS, Rajaraman G, Schulzke C, Chandrasekhar V, Jana A. Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications. Organic Letters. PMID 28968127 DOI: 10.1021/Acs.Orglett.7B02721  1
2017 Singh SK, Pandey B, Velmurugan G, Rajaraman G. Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(iii) complexes. Dalton Transactions (Cambridge, England : 2003). PMID 28849807 DOI: 10.1039/C6Dt03568J  1
2017 Sharma MK, Sinhababu S, Mukherjee G, Rajaraman G, Nagendran S. A cationic aluminium complex: an efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds. Dalton Transactions (Cambridge, England : 2003). PMID 28580996 DOI: 10.1039/C7Dt01760J  0.36
2017 Fraser HWL, Nichol GS, Velmurugan G, Rajaraman G, Brechin EK. Magneto-structural correlations in a family of di-alkoxo bridged chromium dimers. Dalton Transactions (Cambridge, England : 2003). PMID 28513741 DOI: 10.1039/C7Dt01197K  0.84
2017 Shanmugam M, Vaidya S, Singh SK, Shukla P, Ansari K, Rajaraman G. Role of Halide Ions on the Nature of Magnetic Anisotropy in Tetrahedral Co(II) Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28512770 DOI: 10.1002/Chem.201606031  1
2017 Rajaraman G, Ansari A, Singha A, Ansari M. Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes Towards C-H and O-H Bond Activation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28498623 DOI: 10.1002/Chem.201701059  1
2017 Phonsri W, Macedo DS, Vignesh KR, Rajaraman G, Davies CG, Jameson GNL, Moubaraki B, Ward JS, Kruger PE, Chastanet G, Murray KS. Halogen Substitution Effects on N2 O Schiff Base Ligands in Unprecedented Abrupt Fe(II) Spin Crossover Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28474778 DOI: 10.1002/Chem.201700232  0.48
2017 Díaz-Ortega IF, Herrera JM, Gupta T, Rajaraman G, Nojiri H, Colacio E. Design of a Family of Ln3 Triangles with the HAT Ligand (1,4,5,8,9,12-Hexaazatriphenylene): Single-Molecule Magnetism. Inorganic Chemistry. PMID 28467061 DOI: 10.1021/Acs.Inorgchem.6B03031  1
2017 Pandey B, Jaccob M, Rajaraman G. Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme Fe(IV)[double bond, length as m-dash]NTs/Fe(IV)[double bond, length as m-dash]O species: the σ vs. the π channels. Chemical Communications (Cambridge, England). PMID 28220156 DOI: 10.1039/C6Cc08761B  0.32
2017 Vignesh KR, Langley SK, Murray KS, Rajaraman G. Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {Co(III)2Ln(III)2} (Ln = Dy, Tb, Ho) "Butterfly" Complexes. Inorganic Chemistry. PMID 28211682 DOI: 10.1021/Acs.Inorgchem.6B02720  0.48
2017 Shanmugam M, Upadhyay A, Das C, Vaidya S, Singh SK, Gupta T, Mondal R, Langley S, Murray K, Rajaraman G. Role of the diamagnetic zinc(II) ion in determining the electronic structure of lanthanide single-ion magnets. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28177539 DOI: 10.1002/Chem.201700399  1
2017 Vignesh KR, Langley SK, Gartshore CJ, Moubaraki B, Murray KS, Rajaraman G. What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn2(II)Mn2(III)} Single-Molecule Magnets? Inorganic Chemistry. PMID 28156106 DOI: 10.1021/Acs.Inorgchem.6B02527  0.48
2016 Gupta SK, Rajeshkumar T, Rajaraman G, Murugavel R. An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature. Chemical Science. 7: 5181-5191. PMID 30155168 DOI: 10.1039/C6Sc00279J  1
2016 Biswas S, Das S, Gupta T, Singh SK, Pissas M, Rajaraman G, Chandrasekhar V. Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 18532-18550. PMID 27943506 DOI: 10.1002/Chem.201603640  1
2016 Rajaraman G, Vignesh KR, Langley SK, Murray KS. Quenching QTM by Turning on the Exchange Coupling and Altering the Bridging Ligand in Heterometallic Octanuclear {TMIII4DyIII4} (TM=Co and Cr) Single-Molecule Magnets. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27859837 DOI: 10.1002/Chem.201604835  0.48
2016 Singh MK, Rajaraman G. Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations. Chemical Communications (Cambridge, England). PMID 27854369 DOI: 10.1039/C6Cc08232G  1
2016 Gupta T, Beg MF, Rajaraman G. Role of Single-Ion Anisotropy and Magnetic Exchange Interactions in Suppressing Zero-Field Tunnelling in {3d-4f} Single Molecule Magnets. Inorganic Chemistry. PMID 27735189 DOI: 10.1021/Acs.Inorgchem.6B01831  1
2016 Mukherjee S, Lu J, Velmurugan G, Singh S, Rajaraman G, Tang J, Ghosh SK. Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isotypic Ln2 (Ln = Dy and Gd) Complexes. Inorganic Chemistry. PMID 27726347 DOI: 10.1021/Acs.Inorgchem.6B01863  0.84
2016 Vaidya S, Tewary S, Singh SK, Langley SK, Murray KS, Lan Y, Wernsdorfer W, Rajaraman G, Shanmugam M. What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets? Inorganic Chemistry. PMID 27652694 DOI: 10.1021/Acs.Inorgchem.6B01073  1
2016 Heras Ojea MJ, Milway VA, Velmurugan G, Thomas LH, Coles SJ, Wilson C, Wernsdorfer W, Rajaraman G, Murrie M. Enhancement of Tb(III) -Cu(II) Single-Molecule Magnet Performance through Structural Modification. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27484259 DOI: 10.1002/Chem.201601971  0.84
2016 Gupta T, Rajaraman G. Modelling spin Hamiltonian parameters of molecular nanomagnets. Chemical Communications (Cambridge, England). PMID 27366794 DOI: 10.1039/C6Cc01251E  1
2016 Sinhababu S, Yadav D, Karwasara S, Sharma MK, Mukherjee G, Rajaraman G, Nagendran S. The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer. Angewandte Chemie (International Ed. in English). PMID 27238633 DOI: 10.1002/Anie.201601445  0.36
2016 Gupta SK, Rajeshkumar T, Rajaraman G, Murugavel R. An unprecedented zero field neodymium(iii) single-ion magnet based on a phosphonic diamide. Chemical Communications (Cambridge, England). PMID 27173026 DOI: 10.1039/C6Cc03066A  1
2016 Singh SK, Vignesh KR, Archana V, Rajaraman G. Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {Re(IV)-M(II)} (M = Mn, Fe, Co, Ni and Cu) single chain magnets. Dalton Transactions (Cambridge, England : 2003). PMID 27096553 DOI: 10.1039/C5Dt04928H  1
2016 Costes JP, Titos-Padilla S, Oyarzabal I, Gupta T, Duhayon C, Rajaraman G, Colacio E. Effect of Ligand Substitution around the Dy(III) on the SMM Properties of Dual-Luminescent Zn-Dy and Zn-Dy-Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study. Inorganic Chemistry. PMID 27078745 DOI: 10.1021/Acs.Inorgchem.6B00228  1
2016 Choudhury D, Rajaraman G, Sarkar SK. Self limiting atomic layer deposition of Al2O3 on perovskite surfaces: a reality? Nanoscale. PMID 26987744 DOI: 10.1039/C5Nr06974B  1
2016 Singh SK, Rajaraman G. Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets. Nature Communications. 7: 10669. PMID 26883278 DOI: 10.1038/Ncomms10669  1
2016 Siwatch RK, Karwasara S, Sharma MK, Mondal S, Mukherjee G, Rajaraman G, Nagendran S. 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) Organometallics. 35: 429-438. DOI: 10.1021/Acs.Organomet.5B00643  1
2015 Singh SK, Beg MF, Rajaraman G. Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f} Single-Molecule Magnets: A Theoretical Perspective. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26592983 DOI: 10.1002/Chem.201503102  1
2015 Jayapal P, Ansari A, Rajaraman G. Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF. Inorganic Chemistry. PMID 26588098 DOI: 10.1021/Acs.Inorgchem.5B00872  1
2015 Yadav D, Kumar Siwatch R, Sinhababu S, Karwasara S, Singh D, Rajaraman G, Nagendran S. Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes. Inorganic Chemistry. 54: 11067-76. PMID 26558406 DOI: 10.1021/Acs.Inorgchem.5B01436  0.36
2015 Singh MK, Yadav N, Rajaraman G. Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(iii) and Dy(iii)) molecules: a theoretical perspective. Chemical Communications (Cambridge, England). PMID 26490382 DOI: 10.1039/C5Cc06642E  1
2015 Ahmed N, Upadhyay A, Rajeshkumar T, Vaidya S, Schnack J, Rajaraman G, Shanmugam M. Carboxylate free μ-oxo bridged ferric wheel with a record exchange coupling. Dalton Transactions (Cambridge, England : 2003). 44: 18743-7. PMID 26479520 DOI: 10.1039/C5Dt02695D  1
2015 Comar P, Rajeshkumar T, Nichol GS, Pitak MB, Coles SJ, Rajaraman G, Brechin EK. Switching the orientation of Jahn-Teller axes in oxime-based Mn(III) dimers and its effect upon magnetic exchange: a combined experimental and theoretical study. Dalton Transactions (Cambridge, England : 2003). PMID 26474037 DOI: 10.1039/C5Dt03615A  1
2015 Vignesh KR, Langley SK, Moubaraki B, Murray KS, Rajaraman G. Large Hexadecametallic {Mn(III) -Ln(III) } Wheels: Synthesis, Structural, Magnetic, and Theoretical Characterization. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 16364-9. PMID 26403264 DOI: 10.1002/Chem.201503424  1
2015 Das C, Vaidya S, Gupta T, Frost JM, Righi M, Brechin EK, Affronte M, Rajaraman G, Shanmugam M. Single-Molecule Magnetism, Enhanced Magnetocaloric Effect, and Toroidal Magnetic Moments in a Family of Ln4 Squares. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 15639-50. PMID 26383786 DOI: 10.1002/Chem.201502720  1
2015 Costes JP, Titos-Padilla S, Oyarzabal I, Gupta T, Duhayon C, Rajaraman G, Colacio E. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 15785-96. PMID 26361252 DOI: 10.1002/Chem.201501500  1
2015 Singh SK, Gupta T, Ungur L, Rajaraman G. Magnetic Relaxation in Single-Electron Single-Ion Cerium(III) Magnets: Insights from Ab Initio Calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26262751 DOI: 10.1002/Chem.201501330  1
2015 Ansari M, Vyas N, Ansari A, Rajaraman G. Oxidation of methane by an N-bridged high-valent diiron-oxo species: electronic structure implications on the reactivity. Dalton Transactions (Cambridge, England : 2003). PMID 25978584 DOI: 10.1039/C5Dt01060H  1
2015 Frost JM, Stirling RJ, Sanz S, Vyas N, Nichol GS, Rajaraman G, Brechin EK. Turning a "useless" ligand into a "useful" ligand: a magneto-structural study of an unusual family of Cu(II) wheels derived from functionalised phenolic oximes. Dalton Transactions (Cambridge, England : 2003). 44: 10177-87. PMID 25856756 DOI: 10.1039/C5Dt00884K  1
2015 Caballero-Jiménez J, Habib F, Ramírez-Rosales D, Grande-Aztatzi R, Merino G, Korobkov I, Singh MK, Rajaraman G, Reyes-Ortega Y, Murugesu M. Inducing magnetic communication in caged dinuclear Co(II) systems. Dalton Transactions (Cambridge, England : 2003). 44: 8649-59. PMID 25855583 DOI: 10.1039/C5Dt00497G  1
2015 Das C, Upadhyay A, Vaidya S, Singh SK, Rajaraman G, Shanmugam M. Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study. Chemical Communications (Cambridge, England). 51: 6137-40. PMID 25750980 DOI: 10.1039/C4Cc09523E  1
2015 Gupta SK, Dar AA, Rajeshkumar T, Kuppuswamy S, Langley SK, Murray KS, Rajaraman G, Murugavel R. Discrete {Gd(III)₄M} (M = Gd(III) or Co(II)) pentanuclear complexes: a new class of metal-organophosphate molecular coolers. Dalton Transactions (Cambridge, England : 2003). 44: 5961-5. PMID 25731596 DOI: 10.1039/C4Dt03655G  1
2015 Karwasara S, Yadav D, Jha CK, Rajaraman G, Nagendran S. Single-step conversion of silathiogermylene to germaacid anhydrides: unusual reactivity. Chemical Communications (Cambridge, England). 51: 4310-3. PMID 25675088 DOI: 10.1039/C5Cc00169B  1
2015 Rajeshkumar T, Annadata HV, Evangelisti M, Langley SK, Chilton NF, Murray KS, Rajaraman G. Theoretical studies on polynuclear {Cu(II)5Gd(III)n} clusters (n = 4, 2): towards understanding their large magnetocaloric effect. Inorganic Chemistry. 54: 1661-70. PMID 25615271 DOI: 10.1021/Ic502651W  1
2015 Vignesh KR, Langley SK, Murray KS, Rajaraman G. What controls the magnetic exchange interaction in mixed- and homo-valent Mn7 disc-like clusters? A theoretical perspective. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 2881-92. PMID 25524418 DOI: 10.1002/Chem.201405679  1
2015 Fohlmeister L, Vignesh KR, Winter F, Moubaraki B, Rajaraman G, Pöttgen R, Murray KS, Jones C. Neutral diiron(III) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: reactivity of an iron(I) dimer towards chalcogens. Dalton Transactions (Cambridge, England : 2003). 44: 1700-8. PMID 25462174 DOI: 10.1039/C4Dt03081H  1
2015 Singh MK, Rajaraman G. Can CH⋅⋅⋅π interactions be used to design single-chain magnets? Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 980-3. PMID 25430870 DOI: 10.1002/Chem.201404853  1
2015 Ansari A, Jayapal P, Rajaraman G. C-H bond activation by metal-superoxo species: what drives high reactivity? Angewandte Chemie (International Ed. in English). 54: 564-8. PMID 25418430 DOI: 10.1002/Anie.201409844  1
2015 Vaidya S, Upadhyay A, Singh SK, Gupta T, Tewary S, Langley SK, Walsh JP, Murray KS, Rajaraman G, Shanmugam M. A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes. Chemical Communications (Cambridge, England). 51: 3739-42. PMID 25370832 DOI: 10.1039/C4Cc08305A  1
2015 Pandey B, Ansari A, Vyas N, Rajaraman G. Structures, bonding and reactivity of iron and manganese high-valent metal-oxo complexes: A computational investigation Journal of Chemical Sciences. 127: 343-352. DOI: 10.1007/S12039-015-0770-9  1
2014 Singh SK, Gupta T, Shanmugam M, Rajaraman G. Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective. Chemical Communications (Cambridge, England). 50: 15513-6. PMID 25355077 DOI: 10.1039/C4Cc05522E  1
2014 Singh SK, Gupta T, Rajaraman G. Magnetic anisotropy and mechanism of magnetic relaxation in Er(III) single-ion magnets. Inorganic Chemistry. 53: 10835-45. PMID 25259840 DOI: 10.1021/Ic500772F  1
2014 Yadav D, Siwatch RK, Mukherjee G, Rajaraman G, Nagendran S. Use of thio and seleno germanones as ligands: silver(I) halide complexes with Ge═E→Ag-I (E = S, Se) moieties and chalcogen-dependent argentophilic interaction. Inorganic Chemistry. 53: 10054-9. PMID 25198680 DOI: 10.1021/Ic5008389  0.36
2014 Singh SK, Gupta T, Badkur P, Rajaraman G. Magnetic anisotropy of mononuclear Ni(II) complexes: on the importance of structural diversity and the structural distortions. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10305-13. PMID 25042299 DOI: 10.1002/Chem.201402694  1
2014 Heras-Ojea MJ, Mañeru DR, Rosado L, Zuazo JR, Castro GR, Tewary S, Rajaraman G, Aromí G, Jiménez E, Sañudo EC. Characterization of a robust co(II) fluorescent complex deposited intact on HOPG. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10439-45. PMID 24989818 DOI: 10.1002/Chem.201402814  1
2014 Frost JM, Sanz S, Rajeshkumar T, Pitak MB, Coles SJ, Rajaraman G, Wernsdorfer W, Schnack J, Lusby PJ, Brechin EK. A truncated [Mn(III)₁₂] tetrahedron from oxime-based [Mn(III)₃O] building blocks. Dalton Transactions (Cambridge, England : 2003). 43: 10690-4. PMID 24875676 DOI: 10.1039/C4Dt01469C  1
2014 Upadhyay A, Singh SK, Das C, Mondol R, Langley SK, Murray KS, Rajaraman G, Shanmugam M. Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion. Chemical Communications (Cambridge, England). 50: 8838-41. PMID 24824019 DOI: 10.1039/C4Cc02094D  1
2014 Ansari A, Rajaraman G. ortho-Hydroxylation of aromatic acids by a non-heme Fe(V)=O species: how important is the ligand design? Physical Chemistry Chemical Physics : Pccp. 16: 14601-13. PMID 24812659 DOI: 10.1039/C3Cp55430A  1
2014 Siwatch RK, Yadav D, Mukherjee G, Rajaraman G, Nagendran S. Are ligand-stabilized carboxylic acid derivatives with Ge═Te bonds isolable? Inorganic Chemistry. 53: 5073-9. PMID 24807011 DOI: 10.1021/Ic500116F  0.36
2014 Gass IA, Tewary S, Rajaraman G, Asadi M, Lupton DW, Moubaraki B, Chastanet G, Létard JF, Murray KS. Solvate-dependent spin crossover and exchange in cobalt(II) oxazolidine nitroxide chelates. Inorganic Chemistry. 53: 5055-66. PMID 24805925 DOI: 10.1021/Ic5001057  1
2014 Gupta T, Rajeshkumar T, Rajaraman G. Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations. Physical Chemistry Chemical Physics : Pccp. 16: 14568-77. PMID 24709836 DOI: 10.1039/C4Cp00214H  1
2014 Upadhyay A, Rajpurohit J, Kumar Singh M, Dubey R, Srivastava AK, Kumar A, Rajaraman G, Shanmugam M. Hydroxo-bridged dimers of oxo-centered ruthenium(III) triangle: synthesis and spectroscopic and theoretical investigations. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6061-70. PMID 24700566 DOI: 10.1002/Chem.201304826  1
2014 Singh SK, Rajaraman G. Probing the origin of magnetic anisotropy in a dinuclear {Mn(III)Cu(II)} single-molecule magnet: the role of exchange anisotropy. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5214-8. PMID 24700405 DOI: 10.1002/Chem.201304357  1
2014 Pedersen KS, Lorusso G, Morales JJ, Weyhermüller T, Piligkos S, Singh SK, Larsen D, Schau-Magnussen M, Rajaraman G, Evangelisti M, Bendix J. Fluoride-bridged {Gd(III)3M(III)2} (M = Cr, Fe, Ga) molecular magnetic refrigerants. Angewandte Chemie (International Ed. in English). 53: 2394-7. PMID 24574031 DOI: 10.1002/Anie.201308240  1
2014 Sanz S, Frost JM, Rajeshkumar T, Dalgarno SJ, Rajaraman G, Wernsdorfer W, Schnack J, Lusby PJ, Brechin EK. Combining complementary ligands into one framework for the construction of a ferromagnetically coupled [Mn(III)12] wheel. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 3010-3. PMID 24470126 DOI: 10.1002/Chem.201304740  1
2014 McDonald C, Sanz S, Brechin EK, Singh MK, Rajaraman G, Gaynor D, Jones LF. High nuclearity Ni(ii) cages from hydroxamate ligands Rsc Advances. 4: 38182-38191. DOI: 10.1039/C4Ra06064D  1
2014 Gupta T, Rajaraman G. How strongly are the magnetic anisotropy and coordination numbers correlated in lanthanide based molecular magnets? Journal of Chemical Sciences. 126: 1569-1579. DOI: 10.1007/S12039-014-0691-Z  1
2013 Siwatch RK, Yadav D, Mukherjee G, Rajaraman G, Nagendran S. Digermylene oxide complexes: facile synthesis and reactivity. Inorganic Chemistry. 52: 13384-91. PMID 24215646 DOI: 10.1021/Ic401720E  0.36
2013 Hazra S, Bhattacharya S, Singh MK, Carrella L, Rentschler E, Weyhermueller T, Rajaraman G, Mohanta S. Syntheses, structures, magnetic properties, and density functional theory magneto-structural correlations of bis(μ-phenoxo) and bis(μ-phenoxo)-μ-acetate/bis(μ-phenoxo)-bis(μ-acetate) dinuclear Fe(III)Ni(II) compounds. Inorganic Chemistry. 52: 12881-92. PMID 24164408 DOI: 10.1021/Ic400345W  1
2013 Jaccob M, Ansari A, Pandey B, Rajaraman G. Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme Mn(IV/III)=O complexes: how important is the oxo ligand basicity in the C-H activation step? Dalton Transactions (Cambridge, England : 2003). 42: 16518-26. PMID 24068118 DOI: 10.1039/C3Dt52290C  1
2013 Barros WP, Inglis R, Nichol GS, Rajeshkumar T, Rajaraman G, Piligkos S, Stumpf HO, Brechin EK. From antiferromagnetic to ferromagnetic exchange in a family of oxime-based Mn(III) dimers: a magneto-structural study. Dalton Transactions (Cambridge, England : 2003). 42: 16510-7. PMID 24008774 DOI: 10.1039/C3Dt52009A  1
2013 Ghosh S, Singh SK, Tewary S, Rajaraman G. Enhancing the double exchange interaction in a mixed valence {V(III)-V(II)} pair: a theoretical perspective. Dalton Transactions (Cambridge, England : 2003). 42: 16490-3. PMID 23995539 DOI: 10.1039/C3Dt51935J  1
2013 Scott HS, Ross TM, Chilton NF, Gass IA, Moubaraki B, Chastanet G, Paradis N, Lètard JF, Vignesh KR, Rajaraman G, Batten SR, Murray KS. Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II) derivatives: magnetism, photomagnetism and cooperativity. Dalton Transactions (Cambridge, England : 2003). 42: 16494-509. PMID 23942475 DOI: 10.1039/C3Dt51839F  1
2013 Gass IA, Tewary S, Nafady A, Chilton NF, Gartshore CJ, Asadi M, Lupton DW, Moubaraki B, Bond AM, Boas JF, Guo SX, Rajaraman G, Murray KS. Observation of ferromagnetic exchange, spin crossover, reductively induced oxidation, and field-induced slow magnetic relaxation in monomeric cobalt nitroxides. Inorganic Chemistry. 52: 7557-72. PMID 23777336 DOI: 10.1021/Ic400565H  1
2013 Singh SK, Pedersen KS, Sigrist M, Thuesen CA, Schau-Magnussen M, Mutka H, Piligkos S, Weihe H, Rajaraman G, Bendix J. Angular dependence of the exchange interaction in fluoride-bridged Gd(III)-Cr(III) complexes. Chemical Communications (Cambridge, England). 49: 5583-5. PMID 23677003 DOI: 10.1039/C3Cc42552E  1
2013 Ansari A, Kaushik A, Rajaraman G. Mechanistic insights on the ortho-hydroxylation of aromatic compounds by non-heme iron complex: a computational case study on the comparative oxidative ability of ferric-hydroperoxo and high-valent Fe(IV)═O and Fe(V)═O intermediates. Journal of the American Chemical Society. 135: 4235-49. PMID 23373840 DOI: 10.1021/Ja307077F  1
2013 Berg N, Hooper TN, Liu J, Beedle CC, Singh SK, Rajaraman G, Piligkos S, Hill S, Brechin EK, Jones LF. Synthetic, structural, spectroscopic and theoretical study of a Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion. Dalton Transactions (Cambridge, England : 2003). 42: 207-16. PMID 23108057 DOI: 10.1039/C2Dt31995K  1
2013 Totti F, Rajaraman G, Iannuzzi M, Sessoli R. Computational studies on SAMs of {Mn6} SMMs on Au(111): Do properties change upon grafting? Journal of Physical Chemistry C. 117: 7186-7190. DOI: 10.1021/Jp4009916  1
2013 Singh SK, Rajeshkumar T, Chandrasekhar V, Rajaraman G. Theoretical studies on {3d-Gd} and {3d-Gd-3d} complexes: Effect of metal substitution on the effective exchange interaction Polyhedron. 66: 81-86. DOI: 10.1016/J.Poly.2013.02.037  1
2012 Baker ML, Timco GA, Piligkos S, Mathieson JS, Mutka H, Tuna F, Kozlowski P, Antkowiak M, Guidi T, Gupta T, Rath H, Woolfson RJ, Kamieniarz G, Pritchard RG, Weihe H, ... ... Rajaraman G, et al. A classification of spin frustration in molecular magnets from a physical study of large odd-numbered-metal, odd electron rings. Proceedings of the National Academy of Sciences of the United States of America. 109: 19113-8. PMID 23132941 DOI: 10.1073/Pnas.1213127109  1
2012 Sinhababu S, Siwatch RK, Mukherjee G, Rajaraman G, Nagendran S. Aminotroponiminatogermaacid halides with a Ge(E)X moiety (E = S, Se; X = F, Cl). Inorganic Chemistry. 51: 9240-8. PMID 22889150 DOI: 10.1021/Ic300715Y  0.36
2012 Katari M, Rao MN, Rajaraman G, Ghosh P. Computational insight into a gold(I) N-heterocyclic carbene mediated alkyne hydroamination reaction. Inorganic Chemistry. 51: 5593-604. PMID 22563697 DOI: 10.1021/Ic2024605  1
2012 Berg N, Rajeshkumar T, Taylor SM, Brechin EK, Rajaraman G, Jones LF. What controls the magnetic interaction in bis-μ-alkoxo Mn(III) dimers? A combined experimental and theoretical exploration. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 5906-18. PMID 22461173 DOI: 10.1002/Chem.201102828  1
2011 Sundararajan M, Rajaraman G, Ghosh SK. Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration. Physical Chemistry Chemical Physics : Pccp. 13: 18038-46. PMID 21931905 DOI: 10.1039/C1Cp21238A  1
2011 Sasmal S, Hazra S, Kundu P, Dutta S, Rajaraman G, Sañudo EC, Mohanta S. Magnetic exchange interactions and magneto-structural correlations in heterobridged μ-phenoxo-μ(1,1)-azide dinickel(II) compounds: a combined experimental and theoretical exploration. Inorganic Chemistry. 50: 7257-67. PMID 21699147 DOI: 10.1021/Ic200833Y  0.8
2011 Rajaraman G, Caneschi A, Gatteschi D, Totti F. A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization. Physical Chemistry Chemical Physics : Pccp. 13: 3886-95. PMID 21206961 DOI: 10.1039/C0Cp02042G  0.84
2009 Cremades E, Cano J, Ruiz E, Rajaraman G, Milios CJ, Brechin EK. Theoretical methods enlighten magnetic properties of a family of Mn(6) single-molecule magnets. Inorganic Chemistry. 48: 8012-9. PMID 19624160 DOI: 10.1021/Ic900992R  1
2009 Rajaraman G, Totti F, Bencini A, Caneschi A, Sessoli R, Gatteschi D. Density functional studies on the exchange interaction of a dinuclear Gd(iii)-Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations. Dalton Transactions (Cambridge, England : 2003). 3153-61. PMID 19421617 DOI: 10.1039/B817540C  0.84
2009 Piligkos S, Weihe H, Bill E, Neese F, El Mkami H, Smith GM, Collison D, Rajaraman G, Timco GA, Winpenny RE, McInnes EJ. EPR spectroscopy of a family of Cr(III) 7M(II) (M = Cd, Zn, Mn, Ni) "wheels": studies of isostructural compounds with different spin ground states. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 3152-67. PMID 19199301 DOI: 10.1002/Chem.200801895  1
2008 Atanasov M, Busche C, Comba P, El Hallak F, Martin B, Rajaraman G, van Slageren J, Wadepohl H. Trinuclear {M1}CN{M2}2 complexes (M1 = Cr(III), Fe(III), Co(III); M2 = Cu(II), Ni(II), Mn(II)). Are single molecule magnets predictable? Inorganic Chemistry. 47: 8112-25. PMID 18714990 DOI: 10.1021/Ic800556C  1
2008 Comba P, Lang C, Lopez de Laorden C, Muruganantham A, Rajaraman G, Wadepohl H, Zajaczkowski M. The mechanism of the (bispidine)copper(II)-catalyzed aziridination of styrene: a combined experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 5313-28. PMID 18431732 DOI: 10.1002/Chem.200701910  1
2008 Comba P, Rajaraman G. Epoxidation and 1,2-dihydroxylation of alkenes by a nonheme iron model system - DFT supports the mechanism proposed by experiment. Inorganic Chemistry. 47: 78-93. PMID 18072762 DOI: 10.1021/Ic701161R  1
2008 Comba P, Knoppe S, Martin B, Rajaraman G, Rolli C, Shapiro B, Stork T. CopperII-mediated aromatic ortho-hydroxylation: a hybrid DFT and AB initio exploration. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 344-57. PMID 17907133 DOI: 10.1002/Chem.200700865  1
2008 Atanasov M, Busche C, Comba P, El Hallak F, Martin B, Rajaraman G, Van Slageren J, Wadepohl H. Trinuclear {M1}CN{M2}2 complexes (M 1 = CrIII, FeIII, CoIII; M 2 = CuII, NiII, MnII). Are single molecule magnets predictable? Inorganic Chemistry. 47: 8112-8125. DOI: 10.1021/ic800556c  1
2008 Jayapal P, Sundararajan M, Rajaraman G, Venuvanalingam P, Kalagi R, Gadre SR. Is corannulene a better diene or dienophile? A DFT analysis Journal of Physical Organic Chemistry. 21: 146-154. DOI: 10.1002/Poc.1299  1
2007 Prescimone A, Wolowska J, Rajaraman G, Parsons S, Wernsdorfer W, Murugesu M, Christou G, Piligkos S, McInnes EJ, Brechin EK. Studies of a linear single-molecule magnet. Dalton Transactions (Cambridge, England : 2003). 5282-9. PMID 18271484 DOI: 10.1039/B713163A  1
2007 Bautz J, Comba P, Lopez de Laorden C, Menzel M, Rajaraman G. Biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins. Angewandte Chemie (International Ed. in English). 46: 8067-70. PMID 17868164 DOI: 10.1002/Anie.200701681  1
2007 Comba P, Rajaraman G, Rohwer H. A density functional theory study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2. Inorganic Chemistry. 46: 3826-38. PMID 17425302 DOI: 10.1021/Ic061129Y  1
2006 Tolis EI, Engelhardt LP, Mason PV, Rajaraman G, Kindo K, Luban M, Matsuo A, Nojiri H, Raftery J, Schröder C, Timco GA, Tuna F, Wernsdorfer W, Winpenny RE. Studies of an Fe9 tridiminished icosahedron. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 8961-8. PMID 17009372 DOI: 10.1002/Chem.200600400  0.68
2006 Milios CJ, Manoli M, Rajaraman G, Mishra A, Budd LE, White F, Parsons S, Wernsdorfer W, Christou G, Brechin EK. A family of [Mn6] complexes featuring tripodal ligands. Inorganic Chemistry. 45: 6782-93. PMID 16903735 DOI: 10.1021/Ic060676G  1
2006 Atanasov M, Comba P, Martin B, Müller V, Rajaraman G, Rohwer H, Wunderlich S. DFT models for copper(II) bispidine complexes: structures, stabilities, isomerism, spin distribution, and spectroscopy. Journal of Computational Chemistry. 27: 1263-77. PMID 16786541 DOI: 10.1002/Jcc.20412  1
2006 Comba P, Lampeka YD, Prikhod'ko AI, Rajaraman G. Determination of the solution structures of melamine-based bis- and tris-macrocyclic ligand copper(II) complexes. Inorganic Chemistry. 45: 3632-8. PMID 16634595 DOI: 10.1021/Ic052124O  1
2006 Low DM, Rajaraman G, Helliwell M, Timco G, van Slageren J, Sessoli R, Ochsenbein ST, Bircher R, Dobe C, Waldmann O, Güdel HU, Adams MA, Ruiz E, Alvarez S, McInnes EJ. A family of ferro- and antiferromagnetically coupled decametallic chromium(III) wheels. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 1385-96. PMID 16315201 DOI: 10.1002/Chem.200501041  1
2006 Tolis EI, Engelhardt LP, Mason PV, Rajaraman G, Kindo K, Luban M, Matsuo A, Nojiri H, Raftery J, Schröder C, Timco GA, Tuna F, Wernsdorfer W, Winpenny REP. Studies of an Fe9 tridiminished icosahedron Chemistry - a European Journal. 12: 8961-8968. DOI: 10.1002/chem.200600400  1
2005 Rajaraman G, Christensen KE, Larsen FK, Timco GA, Winpenny RE. Theoretical studies on di- and tetra-nuclear Ni pivalate complexes. Chemical Communications (Cambridge, England). 3053-5. PMID 15959582 DOI: 10.1039/B502115D  1
2005 Ruiz E, Rajaraman G, Alvarez S, Gillon B, Stride J, Clérac R, Larionova J, Decurtins S. Symmetry and topology determine the MoV-CN-MnII exchange interactions in high-spin molecules. Angewandte Chemie (International Ed. in English). 44: 2711-5. PMID 15828038 DOI: 10.1002/Anie.200500129  1
2005 Piligkos S, Rajaraman G, Soler M, Kirchner N, van Slageren J, Bircher R, Parsons S, Güdel HU, Kortus J, Wernsdorfer W, Christou G, Brechin EK. Studies of an enneanuclear manganese single-molecule magnet. Journal of the American Chemical Society. 127: 5572-80. PMID 15826195 DOI: 10.1021/Ja042302X  1
2005 Sundararajan M, Rajaraman G, Jayapal P, Tamilmani V, Venuvanalingam P. An ab initio and DFT study on the hydrolysis of carbonyl dichloride Journal of Molecular Structure: Theochem. 730: 155-160. DOI: 10.1016/J.Theochem.2005.06.018  1
2005 Stephan H, Geipel G, Bernhard G, Comba P, Rajaraman G, Hahn U, Vögtle F. Synthesis and binding properties of dendritic oxybathophenanthroline ligands towards copper(II) European Journal of Inorganic Chemistry. 4501-4508. DOI: 10.1002/Ejic.200500176  1
2004 Rajaraman G, Murugesu M, Sañudo EC, Soler M, Wernsdorfer W, Helliwell M, Muryn C, Raftery J, Teat SJ, Christou G, Brechin EK. A family of manganese rods: syntheses, structures, and magnetic properties. Journal of the American Chemical Society. 126: 15445-57. PMID 15563172 DOI: 10.1021/Ja0471929  1
2004 Chaboussant G, Basler R, Güdel HU, Ochsenbein S, Parkin A, Parsons S, Rajaraman G, Sieber A, Smith AA, Timco GA, Winpenny RE. Nickel pivalate complexes: structural variations and magnetic susceptibility and inelastic neutron scattering studies. Dalton Transactions (Cambridge, England : 2003). 2758-66. PMID 15514763 DOI: 10.1039/B406112H  1
2004 Jones LF, Rajaraman G, Brockman J, Murugesu M, Sanudo EC, Raftery J, Teat SJ, Wernsdorfer W, Christou G, Brechin EK, Collison D. New routes to polymetallic clusters: fluoride-based tri-, deca-, and hexaicosametallic MnIII clusters and their magnetic properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 5180-94. PMID 15372650 DOI: 10.1002/Chem.200400301  1
2004 Christian P, Rajaraman G, Harrison A, Helliwell M, McDouall JJ, Raftery J, Winpenny RE. Synthesis and studies of a trinuclear Mn(II) carboxylate complex. Dalton Transactions (Cambridge, England : 2003). 2550-5. PMID 15303171 DOI: 10.1039/B407126C  0.6
2004 Christian P, Rajaraman G, Harrison A, McDouall JJ, Raftery JT, Winpenny RE. Structural, magnetic and DFT studies of a hydroxide-bridged [Cr8] wheel. Dalton Transactions (Cambridge, England : 2003). 1511-2. PMID 15252595 DOI: 10.1039/B404031G  0.4
2004 Rajaraman G, Cano J, Brechin EK, McInnes EJ. Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state. Chemical Communications (Cambridge, England). 1476-7. PMID 15216338 DOI: 10.1039/B403496A  0.68
2004 Abu-Nawwas AA, Cano J, Christian P, Mallah T, Rajaraman G, Teat SJ, Winpenny RE, Yukawa Y. An FeIII wheel with a zwitterionic ligand: the structure and magnetic properties of [Fe(OMe)2(proline)]12[ClO4]12. Chemical Communications (Cambridge, England). 314-5. PMID 14740054 DOI: 10.1039/B312947K  0.6
2004 Piligkos S, Collison D, Oganesyan VS, Rajaraman G, Timco GA, Thomson AJ, Winpenny REP, McInnes EJL. Single-crystal parallel-mode EPR spectroscopy of an S=6 ground-state transition-metal cluster Physical Review B - Condensed Matter and Materials Physics. 69: 134424-1-134424-8. DOI: 10.1103/Physrevb.69.134424  1
2003 Larsen FK, McInnes EJ, El Mkami H, Overgaard J, Piligkos S, Rajaraman G, Rentschler E, Smith AA, Smith GM, Boote V, Jennings M, Timco GA, Winpenny RE. Synthesis and characterization of heterometallic {Cr7M} wheels. Angewandte Chemie (International Ed. in English). 42: 101-5. PMID 19757603 DOI: 10.1002/Anie.200390034  1
2003 Jones LF, Brechin EK, Collison D, Helliwell M, Mallah T, Piligkos S, Rajaraman G, Wernsdorfer W. A novel undecametallic iron(III) cluster with an S = (11)/(2) spin ground state. Inorganic Chemistry. 42: 6601-3. PMID 14552609 DOI: 10.1021/Ic034654V  1
2003 Collison D, Murrie M, Oganesyan VS, Piligkos S, Poolton NR, Rajaraman G, Smith GM, Thomson AJ, Timko GA, Wernsdorfer W, Winpenny RE, McInnes EJ. 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. Inorganic Chemistry. 42: 5293-303. PMID 12924901 DOI: 10.1021/Ic034541B  1
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