Journals and Proceedings



Year Index :

    2022  |     2021   |    2020  |     2019   |  2018   |  2017   |   2016   |   2015   |   2014   |  2013   |  2012   |   2011   |   2010   |   2009   |   2008   |  2007  | 2006   |   2005   |   2004   |   2003   |   2002   |  2001   |  2000   |   1999 and before



    2022

  1. Spin Alternation Rule in USCF for Through-Bond Magnetic Coupling-A New Look: Why and When Does It Arise and How To See It. Datta, Sambhu N.; Pal, Arun K., J. Phys. Chem. A (2022) 126, 2309-2318. DOI :.


    2. 2021

  2. A novel interpretation of min-max theorem and principle in relativistic quantum chemistry Datta, Sambhu N., Comp. Theo. Chem. (2021) 1198, 113167/1-4. Corrigendum: COMPTC 1201 (2021) 113259.


    3. 2020

  3. A multireference coupled cluster theory based on quantum electrodynamics: Physical aspects of open-shell treatment. Datta, Sambhu N., Comp. Theo. Chem. (2020) 1180, 112794-112802.


    4. 2019

  4. A coupled cluster theory based on quantum electrodynamics: Method for closed shells. Datta, Sambhu N. Comp. Theo. Chem. (2019) 1166, 112574-112588.

  5. A coupled cluster theory based on quantum electrodynamics. Datta, Sambhu N. ArXiv_1904.11936 [physics.atom-ph].

  6. Min-max and max-min approaches to the solution of wave equation in relativistic quantum chemistry. Datta, S. N. Ind. J. Phys., https://doi.org/10.1007/s12648-018-1271-8. (2019) 93, 285-299.

    7. 2018

  7. Min-max and max-min principles for the solution of 2+1 Dirac fermion in magnetic field, graphene lattice and layered diatomic materials. Datta, S.N. Chem. Phys. Letters (2018) 692, 313.

    8. 2017

  8. A review of the min-max approach to the solution of relativistic electron wave equation. Datta, S. N. ArXiv_1709.07061 (quantum-ph) 2017.

  9. Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study. Pal, A.K.; Datta, S. N. Chem. Phys. Letters, Frontier Research in Molecular Sciences Series (2017) 676, 70-76.

    10. 2016

  10. Geometrical structure of meta-xylylene based symmetric polyradicals and their magnetic nature: A density functional study. Pal, A. K.; Kumar, Anup; Datta, S. N. Chem. Phys. Letters, (2016), 648, 189-194, doi: 10.1016/j.cplett. 2016.02 024

    11. 2015

  11. Quantum chemical investigation of thermochemistry in Calvin cycle. Mondal, D.; Sadhukhan, T.; Latif, I. A.; Datta, S. N. J. Chem. Sci. (2015) 127, 2231-2240.

  12. Quantum chemical investigation of light-activated spin state change in pyrene coupled to oxo-verdazyl radical center. Sadhukhan, T.; Datta, A.; Datta, S. N. J. Phys. Chem. A (2015) 119, 9414-9424. DOI: 10.1021/acs.jpca.5b06052.

  13. Quantum chemical investigation of meta-phenylene based one-dimensional polymer chain. Pal, A. K.; Hansda, S.; Datta, S. N. J. Phys. Chem. A (2015), 119, 2176-2185. DOI: 10.1021/acs.Jpca.5b01081.

  14. Ferromagnetic nature of silicon substituted meta-xylylene polyradicals. Hansda, S.; Pal, A. K.; Datta, S. N. J. Phys. Chem. C (2015), 119, 3754-3761 DOI: 10.1021/jp5112247.

  15. Relationship between coupling constants in Heisenberg exchange Hamiltonian and Ising model. Datta, Sambhu N.; Hansda, S. Chem. Phys. Lett. (2015) 621, 102-108.

  16. Ferromagnetic Nature of Silicon Substituted Meta-Xylylene Polyradicals. Shekhar Hansda, Arun K. Pal and Sambhu N. Datta. J. Phys. Chem. C (2015), doi: 10.1021/jp5112247 .

  17. Relationship between Coupling Constants in Heisenberg Exchange Hamiltonian and Ising Model. Sambhu N. Datta and Shekhar Hansda. Chem. Phys. Lett. (2015) 621, 102–108

    18. 2014

  18. Quantum Chemical Investigation of Calix[4]arene Based Radicals with Bis(biphenylene)methyl Linkers as Precursors of Spinglass and Superparamagnets. Pal, A. K.; Datta, S. N. J. Phys. Chem. C (2014) 118, 27599−27610.

  19. Solvation of CO2 in Water: Effect of RuBP on CO2 Concentration in Bundle Sheath of C4 Plants. Sadhukhan, Tumpa; Latif, Iqbal A.; Datta, Sambhu N. J. Phys. Chem. B, (2014) 118 (29), 8782–8791.

  20. Variational Aspects of the Klein-Gordon Equation. Datta, Sambhu N.; Ghosh, A.; Chakraborty, R. Ind. J. Phys. (2014) DOI 10.1007/s12648-014-0506-6.

  21. Theoretical and Computational Investigation of Meta-Phenylene as Ferromagnetic Coupler in Nitronyl Nitroxide Diradicals. Pal, Arun K.; Maneru, Daniel R.; Latif, Iqbal A.; Moreira, Iberio de P. R.; Illas, F.; Datta, Sambhu N. Theor. Chem. Acc. (2014) 133, 1472/1-12.

  22. The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One. Maneru, Daniel R.; Pal, Arun K.; Moreira, Iberio de P. R.; Datta, Sambhu N.; Illas, Francesc Journal of Chemical Theory and Computation (2013), dx.doi.org/10.1021/ct400883m; (2014) 10, 335-345.

    23. 2013

  23. Metaphenylene Based Nitroxide Diradicals: A Protocol to Calculate Intermolecular Coupling Constant in One-Dimensional Chain. Sadhukhan, Tumpa; Hansda, Shekhar; Latif, Iqbal A.; Datta, Sambhu N. Journal of Physical Chemistry A (2013), DOI: 10.1021/jp407531r; (2013) 117, 13151-13160.

  24. Theoretical Investigation of Photomagnetic Properties of Oxoverdazyl-Substituted Pyrenes. Sadhukhan, Tumpa; Hansda, Shekhar; Pal, Arun K.; Venkatakrishna, Gurram V.; Latif, Iqbal A.; Datta, Sambhu N. Journal of Physical Chemistry A (2013), 117 (36), 8609-8622.

  25. General model for explicitly hole-doped superconductor parent compounds: electronic structure of Ca2-xNaxCuO2Cl2 as a case study. Rivero, Pablo; Moreira, Iberio de P. R.; Grau-Crespo, Ricardo; Datta, Sambhu N.; Illas, Francesc; Physical Review B - Condensed Matter and Materials Physics (2013), 88(8), 085108/1-085108/8.

  26. Theoretical Investigation of Stilbene as Photochromic Spin Coupler. Pal, Arun K.; Hansda, Shekhar; Datta, Sambhu N.; Illas. Francesc; Journal of Physical Chemistry A (2013), 117(8), 1773-1783.

    27. 2012

  27. Electron correlation and relativistic effects in atomic structure calculations of Th+, Th2+ ions. Roy, S. K.; Prasad, Rajendra; Datta, Sambhu N.; Chandra, P. Chemical Physics Letters (2012), 550, 25-32.

  28. High Magnetic Exchange Coupling Constants: A Density Functional Theory Based Study of Substituted Schlenk Diradicals. Latif, Iqbal A.; Hansda, Shekhar; Datta, Sambhu N. Journal of Physical Chemistry A (2012), 116(33), 8599-8607.

  29. Theoretical Investigation of Magnetic and Conducting Properties of Substituted Silicon Chains. I. Hydrogen and Oxo-Verdazyl Ligands. Hansda, Shekhar; Latif, Iqbal A.; Datta, Sambhu N. Journal of Physical Chemistry C (2012), 116(23), 12725-12737.

  30. On the Photomagnetism of Nitronyl Nitroxide, Imino Nitroxide, and Verdazyl-Substituted Azobenzene. Datta, Sambhu N.; Pal, Arun K.; Hansda, Shekhar; Latif, Iqbal A. Journal of Physical Chemistry A (2012), 116(12), 3304-3311.

    31. 2011

  31. Photoswitching Magnetic Crossover in Organic Molecular Systems. Saha, Arjun; Latif, Iqbal A.; Datta, Sambhu N. Journal of Physical Chemistry A (2011), 115(8), 1371-1379.

    32. 2010

  32. Unusually Large Coupling Constants in Diradicals Obtained from Excitation of Mixed Radical Centers: A Theoretical Study on Potential Photomagnets. Bhattacharjee, Ujjal; Panda, Anirban; Latif, Iqbal A.; Datta, Sambhu N. Journal of Physical Chemistry A (2010), 114(24), 6701-6704.

  33. Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers. II. Nitronyl Nitroxide Coupled to Tetrathiafulvalene via Spacers. Latif, Iqbal A.; Singh, Ved P.; Bhattacharjee, Ujjal; Panda, Anirban; Datta, Sambhu N. Journal of Physical Chemistry A (2010), 114(24), 6648-6656.

    34. 2009

  34. Comparison between implicit and hybrid solvation methods for the determination of pK a of mono-protonated form of 132-(demethoxycarbonyl) pheophytin a in methanol. Mehta, Nital; Datta, Sambhu N. Journal of Chemical Sciences (2009), 121(5), 881-886.

  35. A review on Phonon-Dressed Exiton Dynamics in Thylakoid Membrane: Integrated Rate of Glucose Production in Green Plants. Datta, Sambhu N. and Anirban Panda; Proceedings of Symposium on Frontiers in Photobiology, BARC (2009).

  36. All-temperature magnon theory of ferromagnetism. Datta, Sambhu N.; Panda, Anirban. Journal of Physics: Condense Matter (2009), 21(33), 336003/1-336003/14.

  37. Pressure Effect on Rate of Production of Glucose-Equivalent in Plant Cells. Panda, Anirban; Bhattacharyya, Surjendu; Datta, Sambhu N. Journal of Chemical Sciences 121 (2009), 535.

  38. Influence of Solute-Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM/MM Broken-Symmetry DFT Study. Ali, Md. Ehesan; Oppeneer, Peter M.; Datta, Sambhu N. Journal of Physical Chemistry B (2009), 113(16), 5545-5548.

  39. Quantum chemical identification of blue and red forms of protonated pheophytin-a dianion. Mehta, Nital; Srikant V.; Datta, Sambhu N. THEOCHEM (2009), 896(1-3), 103-111.

  40. Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers: Nitronyl Nitroxide Coupled to Oxoverdazyl via Polyene Spacers. Latif, Iqbal A.; Panda, Anirban; Datta, Sambhu N. Journal of Physical Chemistry A (2009), 113(8), 1595-1600.

    41. 2008

  41. Theoretical determination of absolute free energy of reduction of plastoquinone-9 in photosystem II and of plastoquinone-n in DMF. Mehta, Nital; Datta, Sambhu N. THEOCHEM (2008), 870(1-3), 15-22.

  42. Integrated Rate Expression for the Production of Glucose Equivalent in Green Plant:the Effect of Temperature and Pressure. Datta, Sambhu N.; Panda, Anirban Proceedings of 4th Asia Oceania Conference on Photobiology (2008).

  43. Computational Study of Redox Potential of Pheophytin-a in DMF: Explicit and Implicit Solvation Treatments. Mehta, Nital; Datta, Sambhu N. Proceedings of 4th Asia Oceania Conference on Photobiology (2008).

    44. 2007

  44. Computational strategies for redox processes in condensed phase: both explicit and implicit solvation treatments. Mehta, Nital; Datta, Sambhu N. Indian Journal of Physics (2007), 81(9), 851-869.

  45. Integrated rate expression for the production of glucose equivalent in C4 green plant and the effect of temperature. Panda, Anirban; Datta, Sambhu N. Journal of Chemical Sciences (2007), 119(5), 449-456.

  46. Molecular Tailoring and Prediction of Strongly Ferromagnetically Coupled Trimethylenemethane-Based Nitroxide Diradicals. Ali, Md. Ehesan; Roy, Abhishek Singha; Datta, Sambhu N. Journal of Physical Chemistry A (2007), 111(25), 5523-5527.

  47. Relativistic Hamiltonian for neutral atom of spin-1/2 nucleus in homogeneous magnetic field. Misra, Anirban; Datta, Sambhu N. Indian Journal of Physics (2007), 81(9), 881-888.

  48. Retarded boson-fermion interaction in atomic systems. Datta, Sambhu N. Journal of Chemical Sciences (2007), 119 (5), 351-356.

  49. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane. Mehta, Nital; Datta, Sambhu N. Journal of Physical Chemistry B (2007) 111(25), 7210-7217.

  50. Theoretical investigation of redox species in condensed phase. Mehta, Nital; Datta, Sambhu N. Journal of Chemical Sciences (2007), 119(5), 501-508.

  51. A Unique Rate Expression for Glucose Production in C4 Plants. Mehta, Nital; Panda, Anirban; Sinha Roy, Aritro; Datta, Sambhu N. Journal of Physical Chemistry B (2007), 111(5), 919-921..

    52. 2006

  52. Density Functional Theory Prediction of Enhanced Photomagnetic Properties of Nitronyl Nitroxide and Imino Nitroxide Diradicals with Substituted Dihydropyrene Couplers. Ali, Md. Ehesan; Datta, Sambhu N. Journal of Physical Chemistry A (2006), 110(36), 10525-10527.

  53. Integrated Kinetics for the Production of Glucose in Plant Cells and the Effect of Temperature. Mehta, Nital; Panda, Anirban; Sengupta, Suvrajit; Datta, Sambhu N. Journal of Physical Chemistry B (2006), 110(22), 10951-10961; Erratum: Journal of Physical Chemistry B (2006), 110(29), 14524.

  54. Retarded boson-fermion interaction in atomic systems. Datta, Sambhu N.; Misra, Anirban. Journal of Chemical Physics (2006), 125(8), 084111/1-084111/8.

  55. Theoretical investigation of magnetic properties of a dinuclear copper complex [Cu2(m -OAc)4(MeNHpy)2]. Ali, Md. Ehesan; Datta, Sambhu N. THEOCHEM (2006), 775(1-3), 19-27.

  56. Polyacene Spacers in Intramolecular Magnetic Coupling. Ali, Md. Ehesan; Datta, Sambhu N. Journal of Physical Chemistry A (2006), 110(49), 13232-13237.

  57. Density functional theory of prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituted dihydro pyrene couplers. Ali, Md. Ehesan; Datta, Sambhu N. Journal of Physical Chemistry A (2006), 110(49), 10525-10527.

  58. Broken-Symmetry Density Functional Theory Investigation on Bis-Nitronyl Nitroxide Diradicals: Influence of Length and Aromaticity of Couplers. Ali, Md. Ehesan; Datta, Sambhu N. Journal of Physical Chemistry A (2006), 110(8), 2776-2784.

  59. Theoretical aspects of electronic excitations in lanthanide and actinide complexes. Datta, Sambhu N. in “Recent Development of Spectroscopy of Lanthanides and Actinides”, ed. B. N. Jagatap and A. Venugopalan, (Ebenezer, 2006), pp. 17-35.

    60. 2005

  60. Derivation of Quantum Langevin Equation from an Explicit Molecule-Medium Treatment in Interaction Picture. Datta, Sambhu N. Journal of Physical Chemistry A (2005), 109(50), 11417-11423.

  61. Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide. Ali, Md. Ehesan; Vyas, Shubham; Datta, Sambhu N. Journal of Physical Chemistry A (2005), 109(28), 6272-6278.

  62. Theoretical Investigation of Intramolecular Magnetic Interaction Through An Ethylenic Coupler. Vyas, Shubham; Ali, Md. Ehesan; Hossain, Ekram; Patwardhan, Sameer; and Datta, Sambhu N. Journal of Physical Chemistry A (2005), 109(19), 4213-4215.

  63. Relativistic dynamics of half-spin particles in a homogeneous magnetic field: An atom with nucleus of spin 1/2. Misra, Anirban; Datta, Sambhu N. Journal of Chemical Physics (2005), 123(6), 64101-64109.

  64. Transport of Excitation Energy in a Molecular Molecular Aggregate: VIII. Numerical simulation of Excitation Process in Thylakoid Membrane. Panda, Anirban; and Datta, Sambhu N. International Journal of Quantum Chemistry (2005) 105, 84-98.

  65. Theoretical Determination of Standard Oxidation and Reduction Potentials of Chlorophyll-a in Acetonitrile. Pandey, Anshu; and Datta, Sambhu N. Journal of Physical Chemistry B (2005), 109(18), 9066-9072.

    66. 2004

  66. Theoretical determination of the standard reduction potential of plastocyanin in vitro. Datta, Sambhu N.; Sudhamsu, Jawahar; Pandey, Anshu. Journal of Physical Chemistry B (2004), 108(23), 8007-8016.

  67. Ab Initio Quantum Chemical Investigation of the Spin States of Some Fused Ring Systems. Datta, Sambhu N.; Jha, Praket P.; Ali, Md. Ehesan. Journal of Physical Chemistry A (2004), 108(18), 4087-4098.

  68. On the variation of magnetic susceptibility of a molecular crystal with temperature: The 2,4,6-triphenylverdazyl system. Datta, Sambhu N.; Navada, Geetha K. Journal of Chemical Physics (2004), 120(5), 2382-2391.

    69. 2003

  69. Transformed Dirac equation for the hydrogen atom, comparison with previous approaches in momentum space, and the anomalous Zeeman Effect in momentum representation. Datta, Sambhu N. International Journal of Quantum Chemistry (2003), Volume Date 2004, 96(1), 42-55.

  70. Internal energy and magnetic moment of three-dimensional ferromagnets. Misra, Anirban; Klein, D. J.; Datta, Sambhu N.; March, N. H. International Journal of Quantum Chemistry (2003), 95(4/5), 451-454.

  71. Ab Initio Quantum Chemical Investigation of the Spin States of Some Chain and Monocyclic Diradicals. Datta, Sambhu N.; Mukherjee, Prasun; Jha, Praket P. Journal of Physical Chemistry A (2003), 107(25), 5049-5057.

    72. 2001

  72. Relativistic dynamics of positronium atom in uniform magnetic field. Datta, Sambhu N.; Misra, Anirban. International Journal of Quantum Chemistry (2002), 90(2), 812-821. Erratum: "Relativistic dynamics of two spin-half particles in a homogeneous magnetic field" [J. Chem. Phys. 114, 1478 (2001)]. Datta, Sambhu N.; Misra, Anirban. Journal of Chemical Physics (2001), 114(24), 10986.

  73. Nonrelativistic dynamics of particles with characteristic spins and anomalous magnetic moments in a homogeneous magnetic field. Datta, Sambhu N.; Misra, Anirban. Journal of Chemical Physics (2001), 114(21), 9209-9219.

  74. Exact solution of the relativistic dynamics of a spin-1/2 particle moving in a homogeneous magnetic field. Datta, Sambhu N.; Misra, Anirban. International Journal of Quantum Chemistry (2001), 82(5), 209-217.

  75. Identity of green plant reaction centers from quantum chemical determination of redox potentials of special pairs. Datta, Sambhu N.; Parandekar, Priya V.; Lochan, Rohini C. Journal of Physical Chemistry B (2001), 105(7), 1442-1451.

  76. Relativistic dynamics of two spin-half particles in a homogeneous magnetic field. Datta, Sambhu N.; Misra, Anirban. Journal of Chemical Physics (2001), 114(4), 1478-1490.

    77. 2000

  77. Variable operator technique and the min-max theorem. Datta, S. N. Pramana – Journal of Physics (2000) 55(3), 383-392.

  78. High-spin behavior of molecular crystals and extended pi systems. Datta, Sambhu N.; Misra, Anirban; Vinodhkumar, R. International Journal of Quantum Chemistry (2000), 79(5), 308-324.

  79. Theoretical investigation of the electronic structure of molecules involved in green-plant photosynthesis. Datta, Sambhu N.; Jha, Abhishek. Indian Journal of Chemistry, Section A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical Chemistry (2000), 39A (1-3), 120-131.

    80. 1999 and before

  80. On the ferromagnetic and antiferromagnetic properties of molecular crystals. Datta, Sambhu N.; Misra, Anirban. Journal of Chemical Physics (1999), 111(19), 9009-9024.

  81. Electronic Structure of a Rieske Iron-Sulfur Complex and the Calculation of Its Reduction Potential. Datta, Sambhu N.; Nehra, Vijay; Jha, Abhishek. Journal of Physical Chemistry B (1999), 103(41), 8768-8772.

  82. Transport of excitation energy in a three-dimensional doped molecular aggregate. VII. Physical chemistry of exciton processes in thylakoid membrane. Datta, S. N.; Shah, Deepak. International Journal of Quantum Chemistry (1999), 74(3), 357-370.

  83. Electronic Structure of Cytochrome f and Its Oxidation Potential. Datta, Sambhu N.; Prabhakar, B. G. S.; Nehra, Vijay. Journal of Physical Chemistry B (1999), 103(12), 2291-2296.

  84. Transport of excitation energy in thylakoid disk in chloroplast at normal temperature. Datta, Sambhu N. Pure and Applied Chemistry (1998), 70(3), 651-657.

  85. Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene. Trindle, Carl; Datta, Sambhu Nath; Mallik, Buddhadeb. Journal of the American Chemical Society (1997), 119(52), 12947-12951.

  86. Semiempirical quantum chemical calculation of the energy of interaction of solute molecules with solvent. Datta, Sambhu N.; Deshpande, Rahul. Indian Journal of Pure and Applied Physics (1997), 35(8), 483-492.

  87. Is there any difference in the plastoquinone-protein link for QI (QA) and QII (QB) in PSU? An INDO study. Datta, Sambhu N.; Mallik, Buddhadeb. Journal of Physical Chemistry B (1997), 101(26), 5191-5195.

  88. INDO Study on the Comparison of the Nonbonded Environments of QI (QA) and QII (QB) in PSU. Datta, Sambhu N.; Mallik, Buddhadeb. Journal of Physical Chemistry B (1997), 101(20), 4171-4174.

  89. Theoretical investigation of the rates of electron transfer processes QI- + QII ® QI + QII- and QI- + QII- ® QI+QII2- in photosynthesis. Datta, Sambhu N.; Mallik, Buddhadeb. International Journal of Quantum Chemistry (1997), 61(5), 865-879.

  90. Transfer of excitation energy in a three-dimensional-doped molecular crystal. V. Self-consistency of the temporal processes involved energy transfer in photosynthetic units. Datta, S. N.; Tandon, D.; Mallik, B. International Journal of Quantum Chemistry (1996), 60(5), 1045-1055.

  91. Transport of excitation energy in a three-dimensional doped molecular crystal. IV. Fourth-order propagation, exciton clothing, and exciton diffusion. Datta, Sambhu N.; Mallik, Buddhadeb. International Journal of Quantum Chemistry (1996), 59(2), 147-165.

  92. Molecular orbital studies on the spin states of nitroxide species: bis- and trisnitroxymetaphenylene, 1,1-bisnitroxyphenylethylene, and 4,6-dimethoxy-1,3-dialkylnitroxybenzenes. Trindle, Carl; Datta, Sambhu Nath. International Journal of Quantum Chemistry (1996), 57(4), 781-799.

  93. Near-Dirac-Hartree-Fock results for first-row atoms calculated with GTO basis sets. Datta, Sambhu N. International Journal of Quantum Chemistry (1995), 56(2), 91-95.

  94. Semiempirical quantum chemical treatment of the standard reduction potentials of quinone and plastoquinone in water. [Erratum to document cited in CA122:9303]. Mallik, Buddhadeb; Datta, Sambhu N. International Journal of Quantum Chemistry (1995), 54(4), 271.

  95. Determination of the acid dissociation constants of p-benzohydroquinone by the INDO method. Datta, Sambhu N.; Mallik, Buddhadeb. International Journal of Quantum Chemistry (1995), 53(1), 37-47.

  96. Semiempirical quantum chemical treatment of the standard reduction potentials of quinone and plastoquinone in water. Mallik, Buddhadeb; Datta, Sambhu N. International Journal of Quantum Chemistry (1994), 52(3), 629-649.

  97. Relativistic quantum chemistry and rigorous variational analysis. Datta, Sambhu N. Proceedings - Indian Academy of Sciences, Chemical Sciences (1994), 106(2), 445-466.

  98. Ab-initio Hartree-Fock self-consistent-field calculations--an indigenous development of computer programs. [Erratum to document cited in CA120:62791]. Datta, Sambhu N. Pramana (1994), 42(3), 283.

  99. Functionalization of a Diacetylene on the Mixed-Chalcogenide Compound Fe2(CO)6(m-STe). Structural Characterization of (CO)6Fe2{m-SC(C.tplbond.CCH3):C(H)Te}. Mathur, Pradeep; Hossain, Md. Munkir; Datta, Sambhu N.; Kondru, Rama-Krishna; Bhadbhade, Mohan M. Organometallics (1994), 13(6), 2532-2535.

  100. Molecular orbital calculations on Fe4(CO)10(m-CO)(m4-Se)2 and Fe3Ru(CO)10(m-CO)(m4-Se)2. Datta, Sambhu N.; Kondru, Rama-Krishna; Mathur, Pradeep. Journal of Organometallic Chemistry (1994), 470(1-2), 169-171.

  101. Ab-initio nonrelativistic and relativistic Hartree-Fock calculations for both closed- and open-shell molecules using GTO basis. Datta, Sambhu N. Pramana (1993), 41(4), 363-370.

  102. Ab-initio Hartree-Fock self-consistent-field calculations-an indigenous development of computer programs. Datta, Sambhu N. Pramana (1993), 41(4), 345-362.

  103. Relativistically parametrized extended Hueckel calculation of net charges on atoms in yttrium barium copper oxide (YBa2Cu3O7). Datta, Anusuya; Srivastava, C. M.; Datta, Sambhu N. Journal of Physical Chemistry (1993), 97(39), 9996-10001.

  104. Transport of excitation energy in a doped molecular aggregate. III. Numerical investigation of exciton hopping with various exciton-depleting processes. Datta, Sambhu N.; Prabhu, N. V. International Journal of Quantum Chemistry (1993), 46(2), 295-317.

  105. Examples of the minimax technique in relativistic atomic one-electron calculations. Datta, Shibnath; Datta, Sambhu N. Pramana (1992), 38(5), 521-530.

  106. Bound state solutions of the two-electron Dirac-Coulomb equation. Datta, Sambhu N. Pramana (1992), 38(1), 51-75.

  107. Semiempirical Hartree-Fock calculations on the mechanism of enniatin B mediated transport of sodium ions. Datta, Sambhu N.; Iyengar, S. S. Chemical Physics Letters (1991), 183(6), 491-498.

  108. Semiempirical quantum chemical calculation on the chlorophyll-water system and determination of excitonic characteristics of a model chloroplast. Datta, Sambhu Nath; Priyadarshy, Satyam. Chemical Physics Letters (1990), 173(4), 360-366.

  109. Bound state solutions of the two-electron Dirac-Coulomb equation. Datta, Sambhu N.; Rao, R. Madhusudana. Pramana (1989), 32(2), L171-L176.

  110. Transport of excitation energy in a three-dimensional doped molecular crystal. Priyadarshy, Satyam; Datta, Sambhu N. International Journal of Quantum Chemistry (1989), 36(2), 141-155.

  111. Relativistic equations of motion method. Datta, Sambhu N.; Devaiah, G. Lecture Notes in Chemistry, (1989) Vol. 50, Springer-Verlag, 393-410.

  112. The minimax technique in relativistic Hartree-Fock calculations. Datta, Sambhu N.; Devaiah, G. Pramana (1988), 30(5), 387-405.

  113. A model calculation on the transport of excitation energy in a molecular crystal. Datta, Sambhu N.; Priyadarshy, S. International Journal of Quantum Chemistry (1987), 32(4), 411-426.

  114. Quenching of excitations in an impure molecular crystal. Priyadarshy, S.; Datta, Sambhu N. Pramana (1987), 28(6), 653-660.

  115. Relativistic extension of the Hohenberg-Kohn theorem. Datta, Sambhu N. Pramana (1987), 28(6), 633-639.

  116. A generalized time-dependent pseudopotential. Datta, Sambhu N.; Priyadarshy, S. Chemical Physics Letters (1987), 135(1-2), 147-148.

  117. Analysis and merit of the constrained-component variation in Dirac theory. Datta, Sambhu N.; Jagannathan, S. Pramana (1984), 23(4), 467-473.

  118. Conditions for the relativistic virial theorem for one electron. Datta, Sambhu N. Pramana (1984), 23(2), L275-L278.

  119. Use of pseudopotential towards time-evolution of a nonstationary state: spatially localized excitation in a crystal. Datta, Sambhu N. Pramana (1984), 22(2), 125-130.

  120. Fluid-dynamical representations of the Dirac equation. Datta, Sambhu N. Pramana (1983), 20(3), 251-265.

  121. Newtonian and fluid-dynamical viewpoint of pseudopotentials. Datta, Sambhu N. Pramana (1982), 18(2), 113-120.

  122. Dirac-Hartree-Fock theory and computational procedure for molecules. Datta, Sambhu N.; Ewig, Carl S. Chemical Physics Letters (1982), 85(4), 443-446.

  123. Variational stability in Dirac-Hartree-Fock theory. Datta, Sambhu N. Chemical Physics Letters (1980), 74(3), 568-572.

  124. Ab initio effective potentials in crystal Hartree-Fock theory. Datta, Sambhu Nath. Pramana (1980), 15(1), 65-73.

  125. Nonrigid molecular behavior of beryllium borohydride. I. INDO study. Trindle, Carl; Datta, Sambhu N. Proceedings - Indian Academy of Sciences, Chemical Sciences (1980), 89(2), 175-181.

  126. Theoretical study of the decomposition of singlet diazomethane. Pamuk, H. Onder; Datta, Sambhu Nath; Trindle, Carl. Teor. Kim. Bolumu Doga (1977), 1(3), 45-48.

  127. The geometric and electronic structures of triiodide and pentaiodide ions from effective-potential calculations. Datta, Sambhu N.; Ewig, Carl S.; Van Wazer, John R. Journal of Molecular Structure (1978), 48(3), 407-416.

  128. Application of effective potentials to relativistic Hartree-Fock calculations. Datta, Sambhu N.; Ewig, Carl S.; Van Wazer, John R. Chemical Physics Letters (1978), 57(1), 83-89.

  129. Description of rapid rearrangements with the aid of Longuet-Higgins group theory. Spectroscopy and reaction mechanisms. Trindle, Carl; Bouman, Thomas; Datta, Sambhu N.; Duncan, Charles. Editor(s): Ludena, Eduardo V.; Sabelli, Nora H.; Wahl, Arnold C. Comput. Chem. Educ. Res., [Proc. Int. Conf.], 3rd (1977), Meeting Date 1976, 261-290. Publisher: Plenum, New York, N. Y.

  130. Nonrigid molecule effects on the energy levels of xenon hexafluoride. Trindle, C.; Datta, Sambhu N.; Bouman, T. D. International Journal of Quantum Chemistry (1977), 11(4), 627-664.

  131. Selected topics in theoretical chemistry. Datta, Sambhu Nath. Univ. Virginia, Charlottesville, VA, USA. Avail. Xerox Univ. Microfilms, Ann Arbor, Mich., Order No. 77-7592 (1976), 352 pp.

  132. Rates of spin-forbidden organic reactions. Theoretical study of the rate of direct production of triplet methylene by dissociation of singlet diazomethane. Datta, Sambhu Nath; Duncan, Charles D.; Pamuk, H. Onder; Trindle, Carl. Journal of Physical Chemistry (1977), 81(9), 923-928.

  133. Magneto-optical properties of a spinless particle moving in a harmonic potential. Datta, Sambhu; Richardson, F. S. International Journal of Quantum Chemistry (1977), 11(4), 525-542.

Books



"Topics in Chemistry", Edited by Sambhu N. Datta, Vol. 1 (Omega Scientific, New Delhi, 1992).
  
"Topics in Chemistry", Edited by Sambhu N. Datta, Vol. 2 (Omega Scientific, New Delhi, 1992).
  
"Lectures on Chemical Bonding and Quantum Chemistry", Sambhu N. Datta, (Prism Books, Bangalore, 1997).
  
"Theoretical and Computational Aspects of Magnetic Organic Molecules", Sambhu N. Datta, Carl O. Trindle and Francesc Illas (Imperial College Press, UK, 2013)
  
"Lectures on Chemical Bonding and Quantum Chemistry, Second Edition", Sambhu N. Datta, (World Scientific, Singapore, 2019). ISBN 978-981-120-000-7, 2019)