Dr. Anant D. Kulkarni, Ph. D. MRSC

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Shridhar GadreDistinguished Professor, SPPU, PuneVerified email at iitk.ac.in
Lee BartolottiProfessor of Chemistry, East Carolina UniversityVerified email at ecu.edu
Dhurba RaiPostdoc, University of California, San DiegoVerified email at ucsd.edu
Shridhar GejjiProfessor of Chemistry, Savitribai Phule Pune UniversityVerified email at chem.unipune.ac.in
J. Karl Johnsonprofessor of chemcial engineering, university of pittsburghVerified email at pitt.edu
David S. ShollOak Ridge National LaboratoryVerified email at ornl.gov
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
Rees Rankin (Rees B Rankin, or RB R...Assistant Professor @ Dept. of Chemical EngineeringVerified email at villanova.edu
Ki Chul KimGeorgia Institute of TechnologyVerified email at konkuk.ac.kr
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
Paul E NormanGraduate Student, University of MinnesotaVerified email at umn.edu
Sriram Goverapet SrinivasanTCS Research, Tata Consultancy Services Ltd., IndiaVerified email at tcs.com
Tom SchwartzentruberProfessor of Aerospace Engineering and Mechanics, University of MinnesotaVerified email at aem.umn.edu
Ganesh VIndependent ResearcherVerified email at acm.org
Lin-Lin WangAmes LaboratoryVerified email at ameslab.gov
Duane JohnsonDistinguished Professor, Iowa State University; past: UIUC, SNLL, NRL, BristolVerified email at iastate.edu
Parveen KumarWRI India, New DelhiVerified email at wri.org
Benedetta MennucciDepartment of Chemistry, University of PisaVerified email at dcci.unipi.it
Giriraj TailorDepartment of Chemistry, Mewar University, Gangrar, Chittorgarh, RajasthanVerified email at mewaruniversity.co.in
Harshad JoshiBioinformatics Specialist, Infinity Biologix

Dr. Anant D. Kulkarni, Ph. D. MRSC

Faculty Member, Department of Polymer Science, SKSC, Somaiya Vidyavihar University, Mumbai

Verified email at somaiya.edu

quantum chemistry computational chemistry density functional theory modeling and simulation electronic structure


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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	115	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

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