Nalini D. Gurav

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

Apurba Nandi, Gabriel Laude, Subodh S. Khire et al. · Journal of the American Chemical Society · 2023 · 29 citations · Full text

Engineering, Molecule-based Material, 15-Atom Cyclic Molecule +17

Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters

Mini Bharati Ahirwar, Nalini D. Gurav, Shridhar R. Gadre et al. · The Journal of Physical Chemistry A · 2021 · 26 citations

Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters

Mini Bharati Ahirwar, Nalini D. Gurav, Shridhar R. Gadre et al. · Physical Chemistry Chemical Physics · 2022 · 20 citations

Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach

Subodh S. Khire, Nalini D. Gurav, Apurba Nandi et al. · The Journal of Physical Chemistry A · 2022 · 13 citations · Full text

CH3OH⋯(H2O)<i>n</i> [<i>n</i> = 1-4] clusters in external electric fields

Nalini D. Gurav, Anant D. Kulkarni, Shridhar P. Gejji et al. · The Journal of Chemical Physics · 2015 · 10 citations