| Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers ME Ali, SN Datta The Journal of Physical Chemistry A 110 (8), 2776-2784, 2006 | 151 | 2006 |
| Phenylene Coupling of Methylene Sites. The Spin States of Bis(X−methylene)-p-phenylenes and Bis(chloromethylene)-m-phenylene C Trindle, SN Datta, B Mallik Journal of the American Chemical Society 119 (52), 12947-12951, 1997 | 103 | 1997 |
| Molecular orbital studies on the spin states of nitroxide species: Bis‐and trisnitroxymetaphenylene, 1, 1‐bisnitroxyphenylethylene, and 4, 6‐dimethoxy‐1, 3‐dialkylnitroxy‐benzenes C Trindle, S Nath Datta International journal of quantum chemistry 57 (4), 781-799, 1996 | 87 | 1996 |
| The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One D Reta Mañeru, AK Pal, IPR Moreira, SN Datta, F Illas Journal of Chemical Theory and Computation 10 (1), 335-345, 2014 | 67 | 2014 |
| The minimax technique in relativistic Hartree-Fock calculations SN Datta, G Devaiah Pramana 30, 387-405, 1988 | 64 | 1988 |
| Theoretical and computational aspects of magnetic organic molecules SN Datta, CO Trindle, F Illas World Scientific, 2013 | 56 | 2013 |
| Theoretical determination of the standard reduction potential of plastocyanin in vitro SN Datta, J Sudhamsu, A Pandey The Journal of Physical Chemistry B 108 (23), 8007-8016, 2004 | 56 | 2004 |
| Polyacene spacers in intramolecular magnetic coupling ME Ali, SN Datta The Journal of Physical Chemistry A 110 (49), 13232-13237, 2006 | 55 | 2006 |
| Application of effective potentials to relativistic hartree—fock calculations SN Datta, CS Ewig, JR Van Wazer Chemical Physics Letters 57 (1), 83-89, 1978 | 51 | 1978 |
| Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals ME Ali, AS Roy, SN Datta The Journal of Physical Chemistry A 111 (25), 5523-5527, 2007 | 46 | 2007 |
| Very strongly ferromagnetically coupled diradicals from mixed radical centers: nitronyl nitroxide coupled to oxoverdazyl via polyene spacers IA Latif, A Panda, SN Datta The Journal of Physical Chemistry A 113 (8), 1595-1600, 2009 | 44 | 2009 |
| Density functional theory prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituded dihydropyrene couplers ME Ali, SN Datta The Journal of Physical Chemistry A 110 (36), 10525-10527, 2006 | 43 | 2006 |
| Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide ME Ali, S Vyas, SN Datta The Journal of Physical Chemistry A 109 (28), 6272-6278, 2005 | 42 | 2005 |
| Dirac-Hartree-Fock theory and computational procedure for molecules SN Datta, CS Ewig Chemical Physics Letters 85 (4), 443-446, 1982 | 36 | 1982 |
| Theoretical determination of standard oxidation and reduction potentials of chlorophyll-a in acetonitrile A Pandey, SN Datta The Journal of Physical Chemistry B 109 (18), 9066-9072, 2005 | 34 | 2005 |
| Nonrigid molecule effects on the energy levels of XeF6 C Trindle, SN Datta, TD Bouman International Journal of Quantum Chemistry 11 (4), 627-664, 1977 | 33 | 1977 |
| Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler S Vyas, ME Ali, E Hossain, S Patwardhan, SN Datta The Journal of Physical Chemistry A 109 (19), 4213-4215, 2005 | 32 | 2005 |
| The geometric and electronic structures of I3− and I5− from effective-potential calculations SN Datta, CS Ewig, JR Van Wazer Journal of Molecular Structure 48 (3), 407-416, 1978 | 32 | 1978 |
| Very strongly ferromagnetically coupled diradicals from mixed radical centers. II. Nitronyl nitroxide coupled to tetrathiafulvalene via spacers IA Latif, VP Singh, U Bhattacharjee, A Panda, SN Datta The Journal of Physical Chemistry A 114 (24), 6648-6656, 2010 | 31 | 2010 |
| Variational stability in dirac-hartree-fock theory SN Datta Chemical Physics Letters 74 (3), 568-572, 1980 | 31 | 1980 |
