| 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 | 617 | 1993 |
| 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 | 447 | 1991 |
| 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), 319-325, 2013 | 399 | 2013 |
| A test of the Hirshfeld definition of atomic charges and moments ER Davidson, S Chakravorty Theoretica chimica acta 83, 319-330, 1992 | 346 | 1992 |
| Some novel characteristics of atomic information entropies SR Gadre, SB Sears, SJ Chakravorty, RD Bendale Physical Review A 32 (5), 2602, 1985 | 306 | 1985 |
| A possible definition of basis set superposition error ER Davidson, SJ Chakravorty Chemical physics letters 217 (1-2), 48-54, 1994 | 165 | 1994 |
| The transition metal-carbonyl bond ER Davidson, KL Kunze, FBC Machado, SJ Chakravorty Accounts of chemical research 26 (12), 628-635, 1993 | 144 | 1993 |
| 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 | 135 | 1990 |
| Soft Coulomb hole for the Hartree-Fock model to estimate atomic correlation energies SJ Chakravorty, E Clementi Physical Review A 39 (5), 2290, 1989 | 118 | 1989 |
| 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 | 116 | 1996 |
| The water dimer: correlation energy calculations SJ Chakravorty, ER Davidson The Journal of Physical Chemistry 97 (24), 6373-6383, 1993 | 103 | 1993 |
| Nuisance compounds, PAINS filters, and dark chemical matter in the GSK HTS collection SJ Chakravorty, J Chan, MN Greenwood, I Popa-Burke, KS Remlinger, ... SLAS Discovery: Advancing Life Sciences R&D 23 (6), 532-545, 2018 | 61 | 2018 |
| 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 | 46 | 1997 |
| 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 | 42 | 1996 |
| 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 | 42 | 1983 |
| 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 | 35 | 2001 |
| 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 | 35 | 1983 |
| 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 | 34 | 1986 |
| Modern techniques in computational chemistry MOTECC-89 SJ Chakravorty, G Corongiu, JR Flores, V Sonnad, E Clementi, ... ESCOM, Leiden, 1989 | 29 | 1989 |
| 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 | 29 | 1986 |
Shridhar GadreDistinguished Professor, SPPU, PuneVerified email at iitk.ac.in
Shridhar GadreDistinguished Professor, SPPU, PuneVerified email at iitk.ac.in