Subhas J. Chakravorty
Subhas J. Chakravorty
Computational Data Manager
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TitelCiteras avÅr
Ground-state correlation energies for atomic ions with 3 to 18 electrons
SJ Chakravorty, SR Gwaltney, ER Davidson, FA Parpia, CF p Fischer
Physical Review A 47 (5), 3649, 1993
5131993
Ground-state correlation energies for two-to ten-electron atomic ions
ER Davidson, SA Hagstrom, SJ Chakravorty, VM Umar, CF Fischer
Physical Review A 44 (11), 7071, 1991
3941991
A test of the Hirshfeld definition of atomic charges and moments
ER Davidson, S Chakravorty
Theoretica chimica acta 83 (5-6), 319-330, 1992
2711992
Some novel characteristics of atomic information entropies
SR Gadre, SB Sears, SJ Chakravorty, RD Bendale
Physical Review A 32 (5), 2602, 1985
2471985
Modern techniques in computational chemistry: MOTECC-91
E Clementi
Springer Science & Business Media, 1991
1601991
Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group
M Lobera, KP Madauss, DT Pohlhaus, QG Wright, M Trocha, DR Schmidt, ...
Nature chemical biology 9 (5), 319, 2013
1552013
A possible definition of basis set superposition error
ER Davidson, SJ Chakravorty
Chemical physics letters 217 (1-2), 48-54, 1994
1231994
The transition metal-carbonyl bond
ER Davidson, KL Kunze, FBC Machado, SJ Chakravorty
Accounts of chemical research 26 (12), 628-635, 1993
1151993
A comparative study of density functional models to estimate molecular atomization energies
E Clementi, SJ Chakravorty
The Journal of Chemical Physics 93 (4), 2591-2602, 1990
1151990
Soft Coulomb hole for the Hartree-Fock model to estimate atomic correlation energies
SJ Chakravorty, E Clementi
Physical Review A 39 (5), 2290, 1989
1121989
Refinement of the Asymptotic Z Expansion for the Ground-State Correlation Energies of Atomic Ions
SJ Chakravorty, ER Davidson
The Journal of Physical Chemistry 100 (15), 6167-6172, 1996
1111996
The water dimer: correlation energy calculations
SJ Chakravorty, ER Davidson
The Journal of Physical Chemistry 97 (24), 6373-6383, 1993
911993
Imaging of the HOMO electron density in Cr (CO) 6, Mo (CO) 6 and W (CO) 6 by electron momentum spectroscopy: a comparison with Hartree-Fock and DFT calculations
J Rolke, Y Zheng, CE Brion, SJ Chakravorty, ER Davidson, IE McCarthy
Chemical physics 215 (2), 191-205, 1997
411997
On the monotonicity of the atomic electron momentum density and shell structure of the radial momentum density
SR Gadre, S Chakravorty, RK Pathak
The Journal of Chemical Physics 78 (7), 4581-4584, 1983
411983
Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine
Y Zheng, CE Brion, MJ Brunger, K Zhao, AM Grisogono, S Braidwood, ...
Chemical physics 212 (2-3), 269-300, 1996
391996
Hartree-Fock momentum expectation values for atoms and ions
SR Gadre, SP Gejji, SJ Chakravorty
Atomic data and nuclear data tables 28 (3), 477-491, 1983
341983
Modern techniques in computational chemistry MOTECC-89
SJ Chakravorty, G Corongiu, JR Flores, V Sonnad, E Clementi, ...
ESCOM, Leiden, 1989
331989
Some rigorous inequalities among the Weizsacker correction and atomic <rn> and <pn> values
SR Gadre, SJ Chakravorty
The Journal of chemical physics 84 (12), 7051-7052, 1986
311986
Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms
CH Reynolds, A Tropsha, LB Pfahler, R Druker, S Chakravorty, G Ethiraj, ...
Journal of chemical information and computer sciences 41 (6), 1470-1477, 2001
292001
The average electron momentum density and rigorous bounds to average electron densities for atoms and molecules
SR Gadre, SJ Chakravorty
Chemical physics letters 132 (6), 535-540, 1986
271986
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Artiklar 1–20