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Physical Chemistry Chemical Physics : PCCP|October 7, 2016
Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4-/Mo2O5- cluster coupleManisha Ray, Arjun Saha, Krishnan RaghavachariThe Journal of Physical Chemistry. A|April 16, 2019
Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl EstersSibali Debnath, Arkajyoti Sengupta, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 19, 2015
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based ApproachK V Jovan Jose, Krishnan RaghavachariJournal of Chemical Theory and Computation|January 14, 2016
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachK V Jovan Jose, Krishnan RaghavachariJournal of Chemical Theory and Computation|February 15, 2017
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent EnvironmentK V Jovan Jose, Krishnan RaghavachariJournal of Computational Chemistry|February 15, 2021
Electrostatically embedded molecules-in-molecules approach and its application to molecular clustersVikrant Tripathy, Arjun Saha, Krishnan RaghavachariJournal of Chemical Information and Modeling|May 15, 2020
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based MethodBishnu Thapa, Jon Erickson, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 21, 2015
Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM BoundariesK V Jovan Jose, Krishnan RaghavachariChirality|November 30, 2016
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptidesK V Jovan Jose, Krishnan RaghavachariThe Journal of Physical Chemistry. A|May 24, 2013
Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionineRaghunath O Ramabhadran, Arkajyoti Sengupta, Krishnan RaghavachariPageof 16