Subodh S. Khire

RIKEN Center for Computational Science — Japan

Physics and Astronomy · Physical Sciences

8h-index217citations23works1.52yr avg
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Research Topics

Advanced Chemical Physics Studies(16), Spectroscopy and Quantum Chemical Studies(10), Molecular Junctions and Nanostructures(4), Crystallography and molecular interactions(3), Synthesis and Properties of Aromatic Compounds(3)

Publications23 total

Host–guest interaction of NO and NO <sup>+</sup> species with calixerenes: dissecting the impact of conformational and confinement effects
Physical Chemistry Chemical Physics·2026
Efficient High‐Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
Journal of Computational Chemistry·2025
Efficient Simulation of Raman Optical Activity Spectra via Molecular Tailoring Approach
Journal of Computational Chemistry·2025
Tailoring approach for exploring vibrational features of large molecular systems: A short review
Journal of Chemical Sciences·2025· 2 cited
Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach
The Journal of Chemical Physics·2025· 2 cited
Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters
The Journal of Physical Chemistry A·2024· 5 cited
REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
The Journal of Chemical Physics·2023· 5 cited
Hydrogen bond energy estimation (<scp>H‐BEE</scp>) in large molecular clusters: A Python program for quantum chemical investigations
Journal of Computational Chemistry·2023· 10 citedOpen Access
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins
The Journal of Chemical Physics·2023· 7 cited
Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
Journal of the American Chemical Society·2023· 29 citedOpen Access
Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach
ChemPhysChem·2023· 5 cited
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach
Journal of Computational Chemistry·2022· 2 cited
Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach
The Journal of Physical Chemistry A·2022· 13 citedOpen Access
Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach
arXiv (Cornell University)·2021Open Access
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level
Computer Physics Communications·2021· 57 cited
Theoretical and experimental study of IR spectra of large phenol-acetylene clusters, Ph(Ac)n for 8 ≤ n ≤ 12
Journal of the Indian Chemical Society·2021· 3 cited
Eleven Years of Dr D. S. Kothari Postdoctoral Fellowship Scheme of the University Grants Commission
Current Science·2020Open Access
Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters
The Journal of Physical Chemistry A·2019· 16 cited
Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules
Journal of Chemical Sciences·2018· 7 cited
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules
The Journal of Chemical Physics·2018· 19 cited
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Frequent Co-authors

Shridhar R. Gadre(19), Nityananda Sahu(8), Nalini D. Gurav(4), Apurba Nandi(3), Takahito Nakajima(3), Simran Sharma(2), Gabriel Laude(1), Chen Qu(1), Riccardo Conte(1), Qi Yu(1), Shuhang Li(1), Paul L. Houston(1), Jeremy O. Richardson(1), Francesco A. Evangelista(1), Joel M. Bowman(1), Libero J. Bartolotti(1), Ritwik S. Kavathekar(1), V. Ganesh(1), Anuja P. Rahalkar(1), Mini Bharati Ahirwar(1)