Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach
Khire, Subodh S, Gurav, Nalini D, Nandi, Apurba, Gadre, Shridhar R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.03.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.03.2022)
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Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters
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Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.2021)
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Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ‑Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
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Published in Computational and theoretical chemistry (15.08.2018)
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Published in The Journal of chemical physics (21.08.2016)
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Gurav, Nalini D, Kulkarni, Anant D, Gejji, Shridhar P, Pathak, Rajeev K
Published in The Journal of chemical physics (07.06.2015)
Published in The Journal of chemical physics (07.06.2015)
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Journal Article
Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach
Khire, Subodh S, Gurav, Nalini D, Nandi, Apurba, Gadre, Shridhar R
Published in arXiv.org (04.11.2021)
Published in arXiv.org (04.11.2021)
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