| Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation S Maheshwary, N Patel, N Sathyamurthy, AD Kulkarni, SR Gadre The Journal of Physical Chemistry A 105 (46), 10525-10537, 2001 | 575 | 2001 |
| Performance of density functional theory and Møller–Plesset second-order perturbation theory for structural parameters in complexes of Ru AD Kulkarni, DG Truhlar Journal of Chemical Theory and Computation 7 (7), 2325-2332, 2011 | 155 | 2011 |
| Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: a simulation study RB Rankin, J Liu, AD Kulkarni, JK Johnson The Journal of Physical Chemistry C 113 (39), 16906-16914, 2009 | 147 | 2009 |
| Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential AD Kulkarni, DG Truhlar, S Goverapet Srinivasan, ACT van Duin, ... The Journal of Physical Chemistry C 117 (1), 258-269, 2012 | 116 | 2012 |
| H− π Complexes of acetylene− ethylene: a matrix isolation and computational study K Sundararajan, K Sankaran, KS Viswanathan, AD Kulkarni, SR Gadre The Journal of Physical Chemistry A 106 (8), 1504-1510, 2002 | 97 | 2002 |
| H⋯ π complexes of acetylene–benzene: a matrix isolation and computational study K Sundararajan, KS Viswanathan, AD Kulkarni, SR Gadre Journal of molecular structure 613 (1-3), 209-222, 2002 | 78 | 2002 |
| Water clusters (H2O)n, n= 6–8, in external electric fields D Rai, AD Kulkarni, SP Gejji, RK Pathak The Journal of chemical physics 128, 034310, 2008 | 67 | 2008 |
| Many-body interaction analysis: Algorithm development and application to large molecular clusters AD Kulkarni, V Ganesh, SR Gadre The Journal of chemical physics 121 (11), 5043-5050, 2004 | 65 | 2004 |
| Structures, Energetics, and Vibrational Spectra of H2O2...(H2O) n, n= 1-6 Clusters: Ab Initio Quantum Chemical Investigations AD Kulkarni, RK Pathak, LJ Bartolotti The Journal of Physical Chemistry A 109 (20), 4583-4590, 2005 | 53 | 2005 |
| Exploring electric field induced structural evolution of water clusters,(H2O) n [n= 9–20]: Density functional approach D Rai, AD Kulkarni, SP Gejji, LJ Bartolotti, RK Pathak The Journal of Chemical Physics 138 (4), 2013 | 43 | 2013 |
| Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study D Rai, H Joshi, AD Kulkarni, SP Gejji, RK Pathak The Journal of Physical Chemistry A 111 (37), 9111-9121, 2007 | 41 | 2007 |
| Exploring hydration patterns of aldehydes and amides: Ab initio investigations AD Kulkarni, K Babu, SR Gadre, LJ Bartolotti The Journal of Physical Chemistry A 108 (13), 2492-2498, 2004 | 40 | 2004 |
| Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics KC Kim, AD Kulkarni, JK Johnson, DS Sholl Physical Chemistry Chemical Physics 13 (15), 7218-7229, 2011 | 39 | 2011 |
| First-Principles Characterization of Amorphous Phases of MB12H12, M = Mg, Ca AD Kulkarni, LL Wang, DD Johnson, DS Sholl, JK Johnson The Journal of Physical Chemistry C 114 (34), 14601-14605, 2010 | 38 | 2010 |
| Effect of additional hydrogen peroxide to HO⋯(HO), n= 1 and 2 complexes: Quantum chemical study AD Kulkarni, RK Pathak, LJ Bartolotti The Journal of Chemical Physics 124, 214309, 2006 | 37 | 2006 |
| Methanol clusters (CH3OH) n, n = 3-6 in external electric fields: Density functional theory approach D RAI, AD KULKARNI, SP GEJJI, RK PATHAK The Journal of chemical physics 135 (2), 2011 | 29 | 2011 |
| Water clusters (H2O) n [n= 9–20] in external electric fields: Exotic OH stretching frequencies near breakdown LJ Bartolotti, D Rai, AD Kulkarni, SP Gejji, RK Pathak Computational and Theoretical Chemistry 1044, 66-73, 2014 | 27 | 2014 |
| Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways KC Kim, AD Kulkarni, JK Johnson, DS Sholl Physical Chemistry Chemical Physics 13 (48), 21520-21529, 2011 | 13 | 2011 |
| Quantum chemical and electrostatic studies of anionic water clusters,(H2O) n AD Kulkarni, SR Gadre, S Nagase Journal of Molecular Structure: THEOCHEM 851 (1-3), 213-219, 2008 | 13 | 2008 |
| Interaction of peroxyformic acid with water molecules: a first-principles study AD Kulkarni, D Rai, LJ Bartolotti, RK Pathak The Journal of Physical Chemistry A 110 (42), 11855-11861, 2006 | 13 | 2006 |
Shridhar GadreDistinguished Professor, SPPU, Pune在 iitk.ac.in 的电子邮件经过验证
