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Lista de obras de Anant D. Kulkarni

Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study

artículo científico publicado en 2006

Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study.

artículo científico publicado en 2007

Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

artículo científico publicado en 2011

Influence of a Counterion on the Ion Atmosphere of an Anion: A Molecular Dynamics Study of LiX and CsX (X = F(-), Cl(-), I(-)) in Methanol.

artículo científico publicado en 2015

Interaction of peroxyformic acid with water molecules: a first-principles study

artículo científico publicado en 2006

Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

artículo científico publicado en 2011

Many-body interaction analysis: algorithm development and application to large molecular clusters

scientific article published on 01 September 2004

Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach.

artículo científico publicado en 2009

Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation

artículo científico publicado en 2019

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

article

Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru

article by Anant D. Kulkarni & Donald Truhlar published 12 July 2011 in Journal of Chemical Theory and Computation

Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds

article

Structure and Stability of Water Clusters (H2O)n,n= 8−20:  An Ab Initio Investigation

Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations

scientific article published on 01 May 2005

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