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Sambhu Nath Datta
Sambhu Nath Datta
Professor Emeritus, Department of Chemistry, Indian Institute of Technology Bombay
Verified email at chem.iitb.ac.in - Homepage
Title
Cited by
Cited by
Year
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
1522006
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
1031997
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
871996
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
672014
The minimax technique in relativistic Hartree-Fock calculations
SN Datta, G Devaiah
Pramana 30, 387-405, 1988
641988
Theoretical and computational aspects of magnetic organic molecules
SN Datta, CO Trindle, F Illas
World Scientific, 2013
582013
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
562004
Polyacene spacers in intramolecular magnetic coupling
ME Ali, SN Datta
The Journal of Physical Chemistry A 110 (49), 13232-13237, 2006
552006
Application of effective potentials to relativistic hartree—fock calculations
SN Datta, CS Ewig, JR Van Wazer
Chemical Physics Letters 57 (1), 83-89, 1978
511978
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
472007
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
442009
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
432006
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
422005
Dirac-Hartree-Fock theory and computational procedure for molecules
SN Datta, CS Ewig
Chemical Physics Letters 85 (4), 443-446, 1982
361982
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
342005
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
331978
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
331977
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
322005
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
312010
Variational stability in dirac-hartree-fock theory
SN Datta
Chemical Physics Letters 74 (3), 568-572, 1980
311980
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Articles 1–20