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Journal of Chemical Theory and Computation|February 28, 2022
Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy PredictionsAnkur Kumar Gupta, Krishnan RaghavachariJournal of Chemical Theory and Computation|June 12, 2019
Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based ApproachAnkur Kumar Gupta, Bishnu Thapa, Krishnan RaghavachariThe Journal of Chemical Physics|January 21, 2006
Al-H bond formation in hydrated aluminum oxide cluster anionsUjjal Das, Krishnan RaghavachariThe Journal of Chemical Physics|December 3, 2013
Hydrogen evolution from water through metal sulfide reactionsArjun Saha, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 21, 2015
Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH)Arkajyoti Sengupta, Krishnan RaghavachariThe Journal of Physical Chemistry. A|January 6, 2016
H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical ReactionsDebashis Adhikari, Krishnan RaghavachariThe Journal of Physical Chemistry. A|October 28, 2014
Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathwaysDebashis Adhikari, Krishnan RaghavachariOrganic Letters|May 6, 2017
Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic ReactionsArkajyoti Sengupta, Krishnan RaghavachariJournal of Chemical Theory and Computation|August 15, 2023
EE-ONIOM-CT Method to Efficiently Account for the Missing Interactions in ONIOM: Energies and Analytic GradientsVikrant Tripathy, Krishnan RaghavachariThe Journal of Physical Chemistry. A|September 22, 2023
Investigating the Stacking Interactions Responsible for Driving 3D Self-Association of Tricarb MacrocyclesSibali Debnath, Krishnan RaghavachariPageof 16