Sambhu N. Datta - Publications

Affiliations: 
1978-2015 Indian Institute of Technology Bombay, Mumbai, Maharashtra, India 

88 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
2022 Datta SN, Pal AK. Spin Alternation Rule in USCF for Through-Bond Magnetic Coupling─A New Look: Why and When Does It Arise and How To See It. The Journal of Physical Chemistry. A. 126: 2309-2318. PMID 35394765 DOI: 10.1021/acs.jpca.1c10251  0.691
2020 Datta SN. A multireference coupled cluster theory based on quantum electrodynamics: Physical aspects of open-shell treatment Computational and Theoretical Chemistry. 1180: 112794. DOI: 10.1016/J.Comptc.2020.112794  0.318
2017 Pal AK, Datta SN. Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study Chemical Physics Letters. 676: 70-76. DOI: 10.1016/J.Cplett.2017.03.043  0.718
2016 Pal AK, Kumar A, Datta SN. Geometrical structure of meta-xylylene based symmetric polyradicals and their magnetic nature: A density functional study Chemical Physics Letters. 648: 189-194. DOI: 10.1016/J.Cplett.2016.02.024  0.716
2015 Sadhukhan T, Datta A, Datta SN. Quantum Chemical Investigation of Light-Activated Spin State Change in Pyrene Coupled to Oxoverdazyl Radical Center. The Journal of Physical Chemistry. A. 119: 9414-24. PMID 26291476 DOI: 10.1021/Acs.Jpca.5B06052  0.789
2015 Pal AK, Hansda S, Datta SN. Quantum chemical investigation of meta-xylylene based one-dimensional polymer chain. The Journal of Physical Chemistry. A. 119: 2176-85. PMID 25695126 DOI: 10.1021/Acs.Jpca.5B01081  0.839
2015 Hansda S, Pal AK, Datta SN. Ferromagnetic Nature of Silicon-Substituted Meta-Xylylene Polyradicals Journal of Physical Chemistry C. 119: 3754-3761. DOI: 10.1021/Jp5112247  0.804
2015 Datta SN, Hansda S. Relationship between coupling constants in Heisenberg exchange Hamiltonian and Ising model Chemical Physics Letters. 621: 102-108. DOI: 10.1016/J.Cplett.2015.01.001  0.795
2015 Datta SN, Ghosh A, Chakraborty R. Variational aspects of the Klein-Gordon equation Indian Journal of Physics. 89: 181-187. DOI: 10.1007/S12648-014-0506-6  0.317
2015 Mondal D, Sadhukhan T, Latif IA, Datta SN. Quantum chemical investigation of thermochemistry in Calvin cycle Journal of Chemical Sciences. 127: 2231-2240. DOI: 10.1007/S12039-015-0980-1  0.799
2014 Reta Mañeru D, Pal AK, Moreira Ide P, Datta SN, Illas F. The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One. Journal of Chemical Theory and Computation. 10: 335-45. PMID 26579914 DOI: 10.1021/Ct400883M  0.665
2014 Sadhukhan T, Latif IA, Datta SN. Solvation of CO2 in water: effect of RuBP on CO2 concentration in bundle sheath of C4 plants. The Journal of Physical Chemistry. B. 118: 8782-91. PMID 24960074 DOI: 10.1021/Jp505237S  0.776
2014 Pal AK, Datta SN. Quantum Chemical Investigation of Calix[4]arene-Based Radicals with Bis(biphenylene)methyl Linkers as Precursors of Spin Glass and Superparamagnets Journal of Physical Chemistry C. 118: 27599-27610. DOI: 10.1021/Jp509972M  0.655
2014 Pal AK, Mañeru DR, Latif IA, Moreira IdPR, Illas F, Datta SN. Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals Theoretical Chemistry Accounts. 133: 1472. DOI: 10.1007/S00214-014-1472-Y  0.819
2013 Sadhukhan T, Hansda S, Latif IA, Datta SN. Metaphenylene-based nitroxide diradicals: a protocol to calculate intermolecular coupling constant in a one-dimensional chain. The Journal of Physical Chemistry. A. 117: 13151-60. PMID 24266400 DOI: 10.1021/Jp407531R  0.825
2013 Sadhukhan T, Hansda S, Pal AK, Venkatakrishna GV, Latif IA, Datta SN. Theoretical investigation of photomagnetic properties of oxoverdazyl-substituted pyrenes. The Journal of Physical Chemistry. A. 117: 8609-22. PMID 23614759 DOI: 10.1021/Jp402756J  0.81
2013 Pal AK, Hansda S, Datta SN, Illas F. Theoretical investigation of stilbene as photochromic spin coupler. The Journal of Physical Chemistry. A. 117: 1773-83. PMID 23418791 DOI: 10.1021/Jp306715Y  0.825
2012 Latif IA, Hansda S, Datta SN. High magnetic exchange coupling constants: a density functional theory based study of substituted Schlenk diradicals. The Journal of Physical Chemistry. A. 116: 8599-607. PMID 22889383 DOI: 10.1021/Jp3033879  0.834
2012 Datta SN, Pal AK, Hansda S, Latif IA. On the photomagnetism of nitronyl nitroxide, imino nitroxide, and verdazyl-substituted azobenzene. The Journal of Physical Chemistry. A. 116: 3304-11. PMID 22409146 DOI: 10.1021/Jp3006537  0.812
2012 Hansda S, Latif IA, Datta SN. Theoretical Investigation of Magnetic and Conducting Properties of Substituted Silicon Chains. I. Hydrogen and Oxo-Verdazyl Ligands Journal of Physical Chemistry C. 116: 12725-12737. DOI: 10.1021/Jp301321E  0.839
2012 Roy SK, Prasad R, Datta SN, Chandra P. Electron correlation and relativistic effects in atomic structure calculations of Th+, Th2+ ions Chemical Physics Letters. 550: 25-32. DOI: 10.1016/J.Cplett.2012.08.048  0.359
2011 Saha A, Latif IA, Datta SN. Photoswitching magnetic crossover in organic molecular systems. The Journal of Physical Chemistry. A. 115: 1371-9. PMID 21314192 DOI: 10.1021/Jp107049U  0.826
2010 Bhattacharjee U, Panda A, Latif IA, Datta SN. Unusually large coupling constants in diradicals obtained from excitation of mixed radical centers: a theoretical study on potential photomagnets. The Journal of Physical Chemistry. A. 114: 6701-4. PMID 20509622 DOI: 10.1021/Jp102939M  0.795
2010 Latif IA, Singh VP, Bhattacharjee U, Panda A, Datta SN. Very strongly ferromagnetically coupled diradicals from mixed radical centers. II. Nitronyl nitroxide coupled to tetrathiafulvalene via spacers. The Journal of Physical Chemistry. A. 114: 6648-56. PMID 20507163 DOI: 10.1021/Jp101433D  0.825
2009 Datta SN, Panda A. All-temperature magnon theory of ferromagnetism. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 336003. PMID 21828615 DOI: 10.1088/0953-8984/21/33/336003  0.808
2009 Ali ME, Oppeneer PM, Datta SN. Influence of solute-solvent hydrogen bonding on intramolecular magnetic exchange interaction in aminoxyl diradicals: a QM/MM broken-symmetry DFT study. The Journal of Physical Chemistry. B. 113: 5545-8. PMID 19331404 DOI: 10.1021/Jp901922J  0.785
2009 Latif IA, Panda A, Datta SN. Very strongly ferromagnetically coupled diradicals from mixed radical centers: nitronyl nitroxide coupled to oxoverdazyl via polyene spacers. The Journal of Physical Chemistry. A. 113: 1595-1600. PMID 19199675 DOI: 10.1021/Jp808314U  0.816
2009 Datta SN, Panda A. All-temperature magnon theory of ferromagnetism Journal of Physics Condensed Matter. 21. DOI: 10.1088/0953-8984/21/33/336003  0.321
2009 Mehta N, Srikant V, Datta SN. Quantum chemical identification of blue and red forms of protonated pheophytin-a dianion Journal of Molecular Structure-Theochem. 896: 103-111. DOI: 10.1016/J.Theochem.2008.11.014  0.795
2009 Mehta N, Datta SN. Comparison between implicit and hybrid solvation methods for the determination of p K a of mono-protonated form of 13 2 -(demethoxycarbonyl) pheophytin a in methanol Journal of Chemical Sciences. 121: 881-886. DOI: 10.1007/S12039-009-0104-X  0.808
2008 Mehta N, Datta SN. Theoretical determination of absolute free energy of reduction of plastoquinone-9 in photosystem II and of plastoquinone-n in DMF Journal of Molecular Structure-Theochem. 870: 15-22. DOI: 10.1016/J.Theochem.2008.08.031  0.792
2007 Ali ME, Roy AS, Datta SN. Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals. The Journal of Physical Chemistry. A. 111: 5523-7. PMID 17550240 DOI: 10.1021/Jp073076R  0.707
2007 Mehta N, Datta SN. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane. The Journal of Physical Chemistry. B. 111: 7210-7. PMID 17536851 DOI: 10.1021/Jp067383T  0.818
2007 Mehta N, Panda A, Roy AS, Datta SN. Unique rate expression for glucose production in C(4) plants. The Journal of Physical Chemistry. B. 111: 919-21. PMID 17266243 DOI: 10.1021/Jp067758A  0.74
2007 Datta SN, Pandey A. Exact solution of the classical mechanical quadratic Zeeman effect Pramana. 68: 967-982. DOI: 10.1007/S12043-007-0096-3  0.338
2007 Mehta N, Datta SN. Theoretical investigation of redox species in condensed phase Journal of Chemical Sciences. 119: 501-508. DOI: 10.1007/S12039-007-0063-Z  0.756
2007 Panda A, Datta SN. Integrated rate expression for the production of glucose equivalent in C4 green plant and the effect of temperature Journal of Chemical Sciences. 119: 449-456. DOI: 10.1007/S12039-007-0058-9  0.336
2006 Ali ME, Datta SN. Polyacene spacers in intramolecular magnetic coupling. The Journal of Physical Chemistry. A. 110: 13232-7. PMID 17149839 DOI: 10.1021/Jp0633594  0.701
2006 Ali ME, Datta SN. Density functional theory prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituded dihydropyrene couplers. The Journal of Physical Chemistry. A. 110: 10525-7. PMID 16956233 DOI: 10.1021/Jp064913C  0.698
2006 Mehta N, Panda A, Sengupta S, Datta SN. Integrated kinetics for the production of glucose in plant cells and the effect of temperature. The Journal of Physical Chemistry. B. 110: 10951-61. PMID 16771348 DOI: 10.1021/Jp0609075  0.755
2006 Ali ME, Datta SN. Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers. The Journal of Physical Chemistry. A. 110: 2776-84. PMID 16494389 DOI: 10.1021/Jp057083W  0.734
2006 Ali ME, Datta SN. Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: Influence of length and aromaticity of couplers Journal of Physical Chemistry A. 110: 2776-2784. DOI: 10.1021/jp057083w  0.447
2006 Ali ME, Datta SN. Theoretical investigation of magnetic properties of a dinuclear copper complex [Cu2(μ-OAc)4(MeNHpy)2] Journal of Molecular Structure-Theochem. 775: 19-27. DOI: 10.1016/J.Theochem.2006.06.043  0.416
2005 Pandey A, Datta SN. Theoretical determination of standard oxidation and reduction potentials of chlorophyll-a in acetonitrile. The Journal of Physical Chemistry. B. 109: 9066-72. PMID 16852079 DOI: 10.1021/Jp0446478  0.439
2005 Ali ME, Vyas S, Datta SN. Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide. The Journal of Physical Chemistry. A. 109: 6272-8. PMID 16833968 DOI: 10.1021/Jp050282V  0.715
2005 Vyas S, Ali ME, Hossain E, Patwardhan S, Datta SN. Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler. The Journal of Physical Chemistry. A. 109: 4213-5. PMID 16833748 DOI: 10.1021/Jp0510286  0.683
2005 Datta SN. Derivation of quantum langevin equation from an explicit molecule-medium treatment in interaction picture. The Journal of Physical Chemistry. A. 109: 11417-23. PMID 16354030 DOI: 10.1021/Jp053098I  0.32
2005 Misra A, Datta SN. Relativistic dynamics of half-spin particles in a homogeneous magnetic field: an atom with nucleus of spin 12. The Journal of Chemical Physics. 123: 64101. PMID 16122294 DOI: 10.1063/1.1996574  0.366
2005 Panda A, Datta SN. Transport of excitation energy in a molecular aggregate. VIII. Numerical simulation of exciton processes in thylakoid membrane International Journal of Quantum Chemistry. 105: 84-98. DOI: 10.1002/Qua.20630  0.383
2004 Datta SN, Navada GK. On the variation of magnetic susceptibility of a molecular crystal with temperature: the 2,4,6-triphenylverdazyl system. The Journal of Chemical Physics. 120: 2382-91. PMID 15268378 DOI: 10.1063/1.1636718  0.489
2004 Datta SN, Jha PP, Ali ME. Ab Initio Quantum Chemical Investigation of the Spin States of Some Fused Ring Systems Journal of Physical Chemistry A. 108: 4087-4098. DOI: 10.1021/Jp0379852  0.467
2004 Datta SN, Sudhamsu J, Pandey A. Theoretical determination of the standard reduction potential of plastocyanin in vitro Journal of Physical Chemistry B. 108: 8007-8016. DOI: 10.1021/Jp0307452  0.305
2003 Datta SN, Mukherjee P, Jha PP. Ab initio quantum chemical investigation of the spin states of some chain and monocyclic diradicals Journal of Physical Chemistry A. 107: 5049-5057. DOI: 10.1021/Jp0300344  0.448
2003 Misra A, Klein DJ, Datta SN, March NH. Internal energy and magnetic moment of three-dimensional ferromagnets International Journal of Quantum Chemistry. 95: 451-454. DOI: 10.1002/Qua.10594  0.412
2002 Datta SN, Misra A. Relativistic dynamics of positronium atom in uniform magnetic field International Journal of Quantum Chemistry. 90: 812-821. DOI: 10.1002/Qua.972  0.357
2001 Datta SN, Misra A. Erratum: “Relativistic dynamics of two spin-half particles in a homogeneous magnetic field” [J. Chem. Phys. 114, 1478 (2001)] Journal of Chemical Physics. 114: 10986-10986. DOI: 10.1063/1.1374558  0.351
2001 Datta SN, Misra A. Nonrelativistic dynamics of particles with characteristic spins and anomalous magnetic moments in a homogeneous magnetic field Journal of Chemical Physics. 114: 9209-9219. DOI: 10.1063/1.1366696  0.405
2001 Datta SN, Parandekar aPV, Lochan RC. Identity of Green Plant Reaction Centers from Quantum Chemical Determination of Redox Potentials of Special Pairs Journal of Physical Chemistry B. 105: 1442-1451. DOI: 10.1021/Jp001139Z  0.386
2001 Datta SN, Misra A. Exact solution of the relativistic dynamics of a spin‐½ particle moving in a homogeneous magnetic field International Journal of Quantum Chemistry. 82: 209-217. DOI: 10.1002/Qua.1035  0.36
2000 Datta SN, Misra A, Vinodhkumar R. High-spin behavior of molecular crystals and extended π systems International Journal of Quantum Chemistry. 79: 308-324. DOI: 10.1002/1097-461X(2000)79:5<308::Aid-Qua5>3.0.Co;2-7  0.322
1999 Datta SN, Misra A. On the ferromagnetic and antiferromagnetic properties of molecular crystals Journal of Chemical Physics. 111: 9009-9024. DOI: 10.1063/1.480244  0.341
1999 Datta SN, Nehra V, Jha A. Electronic Structure of a Rieske Iron−Sulfur Complex and the Calculation of Its Reduction Potential The Journal of Physical Chemistry B. 103: 8768-8772. DOI: 10.1021/Jp991758B  0.346
1997 Datta SN, Mallik B. Indo Study On The Comparison Of The Nonbonded Environments Of Qi (Qa) And Qii(Qb) In Psu Journal of Physical Chemistry B. 101: 4171-4174. DOI: 10.1021/Jp962876R  0.309
1997 Datta SN, Mallik B. Is There Any Difference in the Plastoquinone−Protein Link for QI (QA) and QII (QB) in PSU? An INDO Study Journal of Physical Chemistry B. 101: 5191-5195. DOI: 10.1021/Jp9625422  0.325
1997 Trindle C, Datta SN, Mallik B. Phenylene Coupling of Methylene Sites. The Spin States of Bis(X−methylene)-p-phenylenes and Bis(chloromethylene)-m-phenylene Journal of the American Chemical Society. 119: 12947-12951. DOI: 10.1021/Ja9704139  0.692
1996 Datta SN, Tandon D, Mallik B. Transfer of excitation energy in a three‐dimensional‐doped molecular crystal. V. Self‐consistency of the temporal processes involved in energy transfer in photosynthetic units International Journal of Quantum Chemistry. 60: 1045-1055. DOI: 10.1002/(Sici)1097-461X(1996)60:5<1045::Aid-Qua11>3.0.Co;2-6  0.353
1996 Trindle C, Datta SN. Molecular orbital studies on the spin states of nitroxide species: Bis‐ and trisnitroxymetaphenylene, 1,1‐bisnitroxyphenylethylene, and 4,6‐dimethoxy‐1,3‐dialkylnitroxy‐benzenes International Journal of Quantum Chemistry. 57: 781-799. DOI: 10.1002/(Sici)1097-461X(1996)57:4<781::Aid-Qua26>3.0.Co;2-1  0.652
1995 Datta SN. Near-Dirac–Hartree–Fock results for first-row atoms calculated with GTO basis sets International Journal of Quantum Chemistry. 56: 91-95. DOI: 10.1002/Qua.560560204  0.389
1994 Datta SN, Kondru R, Mathur P. Molecular orbital calculations on Fe4(CO)10(μ-CO)(μ-Se)2 and Fe3Ru(CO)10(μ-CO)(μ4-Se)2 Journal of Organometallic Chemistry. 470: 169-171. DOI: 10.1016/0022-328X(94)80162-2  0.321
1994 Mallik B, Datta SN. Semiempirical Quantum Chemical Treatment Of The Standard Reduction Potentials Of Quinone And Plastoquinone In Water International Journal of Quantum Chemistry. 52: 629-649. DOI: 10.1002/Qua.560540411  0.402
1993 Datta A, Srivastava CM, Datta SN. Relativistically parametrized extended Hueckel calculation of net charges on atoms in yttrium barium copper oxide (YBa2Cu3O7) The Journal of Physical Chemistry. 97: 9996-10001. DOI: 10.1021/J100141A018  0.347
1993 Datta SN, Prabhu NV. Transport of excitation energy in a doped molecular aggregate. III. numerical investigation of exciton hopping with various exciton-depleting processes International Journal of Quantum Chemistry. 46: 295-317. DOI: 10.1002/Qua.560460206  0.338
1992 Datta SN. Bound state solutions of the two-electron Dirac-Coulomb equation Pramana: Journal of Physics. 38: 51-75. DOI: 10.1007/Bf02847904  0.394
1992 Datta S, Datta SN. Examples of the minimax technique in relativistic atomic one-electron calculations Pramana. 38: 521-530. DOI: 10.1007/Bf02847491  0.306
1990 Datta SN, Priyadarshy S. Semiempirical quantum chemical calculation on the chlorophyll—water system and determination of excitonic characteristics of a model chloroplast Chemical Physics Letters. 173: 360-366. DOI: 10.1016/0009-2614(90)85284-J  0.394
1989 Priyadarshy S, Datta SN. Transport of excitation energy in a three-dimensional doped molecular crystal International Journal of Quantum Chemistry. 36: 141-155. DOI: 10.1002/Qua.560360206  0.344
1988 Datta SN, Devaiah G. The minimax technique in relativistic Hartree-Fock calculations Pramana. 30: 387-405. DOI: 10.1007/Bf02935594  0.355
1987 Priyadarshy S, Datta SN. Quenching of excitations in an impure molecular crystal Pramana. 28: 653-660. DOI: 10.1007/Bf02892867  0.304
1987 Datta SN. Relativistic extension of the Hohenberg-Kohn theorem Pramana. 28: 633-639. DOI: 10.1007/Bf02892864  0.317
1987 Datta SN, Priyadarshy S. A model calculation on the transport of excitation energy in a molecular crystal International Journal of Quantum Chemistry. 32: 411-426. DOI: 10.1002/Qua.560320402  0.386
1982 Datta SN, Ewig CS. Dirac-Hartree-Fock theory and computational procedure for molecules Chemical Physics Letters. 85: 443-446. DOI: 10.1016/0009-2614(82)83490-8  0.401
1980 Datta SN. Variational stability in dirac-hartree-fock theory Chemical Physics Letters. 74: 568-572. DOI: 10.1016/0009-2614(80)85275-4  0.348
1980 Trindle C, Datta SN. Nonrigid molecular behaviour of beryllium borohydride I. INDO study Journal of Chemical Sciences. 89: 175-181. DOI: 10.1007/Bf02893002  0.592
1980 Datta SN. Ab-initio effective potentials in crystal Hartree-Fock theory Pramana. 15: 65-73. DOI: 10.1007/Bf02847911  0.34
1978 Datta SN, Ewig CS, Van Wazer JR. The geometric and electronic structures of I3 - and I5 - from effective-potential calculations Journal of Molecular Structure. 48: 407-416. DOI: 10.1016/0022-2860(78)87251-2  0.334
1978 Datta SN, Ewig CS, van Wazer JR. Application of effective potentials to relativistic hartree-fock calculations Chemical Physics Letters. 57: 83-89. DOI: 10.1016/0009-2614(78)80356-X  0.382
1977 Datta SN, Duncan CD, Pamuk HO, Trindle C. Rates of spin-forbidden organic reactions. Theoretical study of the rate of direct production of triplet methylene by dissociation of singlet diazomethane The Journal of Physical Chemistry. 81: 923-928. DOI: 10.1021/J100524A024  0.627
1977 Trindle C, Datta SN, Bouman TD. Nonrigid molecule effects on the energy levels of XeF6 International Journal of Quantum Chemistry. 11: 627-664. DOI: 10.1002/Qua.560110409  0.572
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