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Journal of Computational Chemistry|May 6, 2022
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approachSubodh S Khire, Shridhar R GadreThe Journal of Physical Chemistry. A|May 24, 2019
Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular ClustersSubodh S Khire, Shridhar R GadreJournal of Computational Chemistry|December 3, 2025
Efficient High-Level Quantum Chemical Exploration of Clathrate Hydrates via FragmentationSubodh S Khire, Nityananda Sahu, Takahito NakajimaJournal of Computational Chemistry|November 24, 2025
Efficient Simulation of Raman Optical Activity Spectra via Molecular Tailoring ApproachSimran Sharma, Subodh S Khire, Nityananda SahuThe Journal of Chemical Physics|November 13, 2023
REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clustersSubodh S Khire, Takahito Nakajima, Shridhar R GadreThe Journal of Physical Chemistry. A|April 29, 2024
Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular ClustersSubodh S Khire, Takahito Nakajima, Shridhar R GadreThe Journal of Chemical Physics|July 31, 2023
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteinsNityananda Sahu, Subodh S Khire, Shridhar R GadreThe Journal of Chemical Physics|August 17, 2018
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large moleculesSubodh S Khire, Libero J Bartolotti, Shridhar R GadreChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 11, 2026
Extending the Molecular Tailoring Approach for Reliable and Efficient Nuclear Magnetic Resonance Spectral CalculationsSimran Sharma, Subodh S Khire, Shridhar R Gadre, et al.The Journal of Chemical Physics|June 23, 2025
Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approachSimran Sharma, Subodh S Khire, Shridhar R Gadre, et al.Pageof 2