| Year |
Citation |
Score |
| 2019 |
Kulkarni AD. Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation. The Journal of Physical Chemistry. A. PMID 31244117 DOI: 10.1021/Acs.Jpca.9B01122 |
0.471 |
|
| 2015 |
Gurav ND, Kulkarni AD, Gejji SP, Pathak RK. CH3OH⋯(H2O)n [n = 1-4] clusters in external electric fields. The Journal of Chemical Physics. 142: 214309. PMID 26049498 DOI: 10.1063/1.4921380 |
0.46 |
|
| 2014 |
Bartolotti LJ, Rai D, Kulkarni AD, Gejji SP, Pathak RK. Water clusters (H2O)n [n = 9-20] in external electric fields: Exotic OH stretching frequencies near breakdown Computational and Theoretical Chemistry. 1044: 66-73. DOI: 10.1016/J.Comptc.2014.06.006 |
0.406 |
|
| 2013 |
Rai D, Kulkarni AD, Gejji SP, Bartolotti LJ, Pathak RK. Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach. The Journal of Chemical Physics. 138: 044304. PMID 23387581 DOI: 10.1063/1.4776214 |
0.442 |
|
| 2013 |
Kulkarni AD, Truhlar DG, Goverapet Srinivasan S, Van Duin ACT, Norman P, Schwartzentruber TE. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential Journal of Physical Chemistry C. 117: 258-269. DOI: 10.1021/Jp3086649 |
0.451 |
|
| 2013 |
Kulkarni AD, Rai D, Gejji SP, Bartolotti LJ, Pathak RK. Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: Many body analysis of clusters and molecular electrostatic potential investigations International Journal of Quantum Chemistry. 113: 1325-1332. DOI: 10.1002/Qua.24287 |
0.458 |
|
| 2011 |
Kulkarni AD, Truhlar DG. Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru. Journal of Chemical Theory and Computation. 7: 2325-2332. PMID 26606500 DOI: 10.1021/Ct200188N |
0.436 |
|
| 2011 |
Rai D, Kulkarni AD, Gejji SP, Pathak RK. Methanol clusters (CH3OH)n, n = 3-6 in external electric fields: density functional theory approach. The Journal of Chemical Physics. 135: 024307. PMID 21766942 DOI: 10.1063/1.3605630 |
0.444 |
|
| 2011 |
Kulkarni AD, Truhlar DG. Performance of density functional theory and Møller-Plesset second-order perturbation theory for structural parameters in complexes of Ru Journal of Chemical Theory and Computation. 7: 2325-2332. DOI: 10.1021/ct200188n |
0.336 |
|
| 2010 |
Kulkarni AD, Wang LL, Johnson DD, Sholl DS, Johnson JK. First-principles characterization of amorphous phases of MB 12H12, M = Mg, Ca Journal of Physical Chemistry C. 114: 14601-14605. DOI: 10.1021/Jp101326G |
0.319 |
|
| 2009 |
Kulkarni AD, Rai D, Bartolotti LJ, Pathak RK. Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach. The Journal of Chemical Physics. 131: 054310. PMID 19673565 DOI: 10.1063/1.3179753 |
0.462 |
|
| 2009 |
Rankin RB, Liu J, Kulkarni AD, Johnson JK. Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: A simulation study Journal of Physical Chemistry C. 113: 16906-16914. DOI: 10.1021/Jp903735M |
0.316 |
|
| 2009 |
Rai D, Kulkarni AD, Gejji SP, Pathak RK. Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species? Theoretical Chemistry Accounts. 1-11. DOI: 10.1007/S00214-009-0570-8 |
0.39 |
|
| 2008 |
Kulkarni AD, Mennucci B, Tomasi J. Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds. Journal of Chemical Theory and Computation. 4: 578-85. PMID 26620932 DOI: 10.1021/Ct7002429 |
0.405 |
|
| 2008 |
Rai D, Kulkarni AD, Gejji SP, Pathak RK. Water clusters (H2O)n, n=6-8, in external electric fields. The Journal of Chemical Physics. 128: 034310. PMID 18205501 DOI: 10.1063/1.2816565 |
0.441 |
|
| 2008 |
Kulkarni AD, Gadre SR, Nagase S. Quantum chemical and electrostatic studies of anionic water clusters, (H2 O)n - Journal of Molecular Structure: Theochem. 851: 213-219. DOI: 10.1016/J.Theochem.2007.11.019 |
0.415 |
|
| 2007 |
Rai D, Joshi H, Kulkarni AD, Gejji SP, Pathak RK. Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study. The Journal of Physical Chemistry. A. 111: 9111-21. PMID 17722897 DOI: 10.1021/Jp074051V |
0.376 |
|
| 2007 |
Kulkarni AD, Rai D, Bartolotti LJ, Pathak RK. Methyl hydrogen peroxide dimer: A structural study Journal of Molecular Structure: Theochem. 824: 32-38. DOI: 10.1016/J.Theochem.2007.08.025 |
0.412 |
|
| 2006 |
Kulkarni AD, Rai D, Bartolotti LJ, Pathak RK. Interaction of peroxyformic acid with water molecules: a first-principles study. The Journal of Physical Chemistry. A. 110: 11855-61. PMID 17048817 DOI: 10.1021/Jp0641536 |
0.461 |
|
| 2006 |
Kulkarni AD, Pathak RK, Bartolotti LJ. Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study. The Journal of Chemical Physics. 124: 214309. PMID 16774409 DOI: 10.1063/1.2202098 |
0.456 |
|
| 2005 |
Kulkarni AD, Pathak RK, Bartolotti LJ. Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations. The Journal of Physical Chemistry. A. 109: 4583-90. PMID 16833795 DOI: 10.1021/Jp044545H |
0.449 |
|
| 2004 |
Kulkarni AD, Ganesh V, Gadre SR. Many-body interaction analysis: algorithm development and application to large molecular clusters. The Journal of Chemical Physics. 121: 5043-50. PMID 15352794 DOI: 10.1063/1.1780156 |
0.419 |
|
| 2004 |
Kulkarni AD, Babu K, Gadre SR, Bartolotti LJ. Exploring Hydration Patterns of Aldehydes and Amides: Ab Initio Investigations Journal of Physical Chemistry A. 108: 2492-2498. DOI: 10.1021/Jp0368886 |
0.462 |
|
| 2002 |
Sundararajan K, Sankaran K, Viswanathan KS, Kulkarni AD, Gadre SR. H-π complexes of acetylene-ethylene: A matrix isolation and computational study Journal of Physical Chemistry A. 106: 1504-1510. DOI: 10.1021/Jp012457G |
0.367 |
|
| 2002 |
Sundararajan K, Viswanathan KS, Kulkarni AD, Gadre SR. H···π complexes of acetylene-benzene: A matrix isolation and computational study Journal of Molecular Structure. 613: 209-222. DOI: 10.1016/S0022-2860(02)00180-1 |
0.363 |
|
| 2001 |
Maheshwary S, Patel N, Sathyamurthy N, Kulkarni AD, Gadre SR. Structure and stability of water clusters (H2O)n, n = 8-20: An ab initio investigation Journal of Physical Chemistry A. 105: 10525-10537. DOI: 10.1021/Jp013141B |
0.44 |
|
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