| Local softness and hardness based reactivity descriptors for predicting intra-and intermolecular reactivity sequences: carbonyl compounds RK Roy, S Krishnamurti, P Geerlings, S Pal The Journal of Physical Chemistry A 102 (21), 3746-3755, 1998 | 468 | 1998 |
| Use of cluster expansion methods in the open-shell correlation problem D Mukherjee, S Pal Advances in Quantum Chemistry 20, 291-373, 1989 | 452 | 1989 |
| On non-negativity of Fukui function indices RK Roy, S Pal, K Hirao The Journal of chemical physics 110 (17), 8236-8245, 1999 | 366 | 1999 |
| Molecular applications of multireference coupled‐cluster methods using an incomplete model space: Direct calculation of excitation energies S Pal, M Rittby, RJ Bartlett, D Sinha, D Mukherjee The Journal of chemical physics 88 (7), 4357-4366, 1988 | 273 | 1988 |
| Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde S Pal, M Rittby, RJ Bartlett, D Sinha, D Mukherjee Chemical physics letters 137 (3), 273-278, 1987 | 252 | 1987 |
| A band‐Lanczos method for computing matrix elements of a resolvent HD Meyer, S Pal The Journal of chemical physics 91 (10), 6195-6204, 1989 | 148 | 1989 |
| Critical study of local reactivity descriptors for weak interactions: Qualitative and quantitative analysis of adsorption of molecules in the zeolite lattice S Pal, KRS Chandrakumar Journal of the American Chemical Society 122 (17), 4145-4153, 2000 | 144 | 2000 |
| On non-negativity of Fukui function indices. II RK Roy, K Hirao, S Pal Journal of Chemical Physics 113 (4), 1372-1379, 2000 | 131 | 2000 |
| Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge RK Roy, K Hirao, S Krishnamurthy, S Pal Journal of chemical physics 115 (7), 2901-2907, 2001 | 123 | 2001 |
| Defect Induced Performance Enhancement of Monolayer MoS2 for Li- and Na-Ion Batteries G Barik, S Pal The Journal of Physical Chemistry C 123 (36), 21852-21865, 2019 | 111 | 2019 |
| Principle of maximum hardness: An accurate ab initio study S Pal, N Vaval, R Roy The Journal of Physical Chemistry 97 (17), 4404-4406, 1993 | 107 | 1993 |
| The concept of density functional theory based descriptors and its relation with the reactivity of molecular systems: A semi-quantitative study KRS Chandrakumar, S Pal International Journal of Molecular Sciences 3 (4), 324-337, 2002 | 97 | 2002 |
| Aromaticity and antiaromaticity of Li x Al 4 clusters: Ring current patterns versus electron counting RWA Havenith, PW Fowler, E Steiner, S Shetty, D Kanhere, S Pal Physical Chemistry Chemical Physics 6 (2), 285-288, 2004 | 94 | 2004 |
| Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5 M Dixit, TA Maark, S Pal International journal of hydrogen energy 36 (17), 10816-10827, 2011 | 86 | 2011 |
| Microwave specific Wolff rearrangement of α-diazoketones and its relevance to the nonthermal and thermal effect SG Sudrik, SP Chavan, KRS Chandrakumar, S Pal, SK Date, SP Chavan, ... The Journal of Organic Chemistry 67 (5), 1574-1579, 2002 | 79 | 2002 |
| Use of a size-consistent energy functional in many electron theory for closed shells S Pal, M Durga Prasad, D Mukherjee Theoretica chimica acta 62, 523-536, 1983 | 79 | 1983 |
| Equation-of-motion coupled-cluster method for the study of shape resonance A Ghosh, N Vaval, S Pal The Journal of Chemical Physics 136 (23), 2012 | 74 | 2012 |
| A model study of effect of M= Li+, Na+, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5 TA Maark, S Pal International Journal of Hydrogen Energy 35 (23), 12846-12857, 2010 | 69 | 2010 |
| Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies S Banik, S Pal, MD Prasad The Journal of chemical physics 129 (13), 2008 | 69 | 2008 |
| Multireference coupled‐cluster method: Ionization potentials and excitation energies for ketene and diazomethane M Rittby, S Pal, RJ Bartlett The Journal of chemical physics 90 (6), 3214-3220, 1989 | 68 | 1989 |
