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The Journal of Physical Chemistry. A|April 4, 2023
Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic DescriptorsSarah Maier, Eric M Collins, Krishnan RaghavachariThe Journal of Physical Chemistry. B|July 29, 2014
Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchyArkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan RaghavachariThe Journal of Physical Chemistry. B|February 7, 2024
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole FoldamerSibali Debnath, Amar H Flood, Krishnan RaghavachariPhysical Chemistry Chemical Physics : PCCP|June 6, 2022
Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trendsSarah Maier, Bishnu Thapa, Jon Erickson, et al.Journal of Chemical Theory and Computation|November 18, 2015
Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachK V Jovan Jose, Daniel Beckett, Krishnan RaghavachariJournal of Chemical Theory and Computation|September 29, 2018
Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based MethodBishnu Thapa, Daniel Beckett, Jon Erickson, et al.The Journal of Physical Chemistry. A|May 6, 2026
MIM-ML: Combining Molecular Fragmentation and Machine Learning for Accurate Prediction of NMR Chemical Shifts for Large PeptidesSurya Sekhar Manna, Sruthy K Chandy, Krishnan RaghavachariThe Journal of Chemical Physics|December 3, 2008
Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic chargesPriya V Parandekar, Hrant P Hratchian, Krishnan RaghavachariThe Journal of Chemical Physics|March 9, 2007
Gaussian-4 theoryLarry A Curtiss, Paul C Redfern, Krishnan RaghavachariThe Journal of Chemical Physics|October 2, 2007
Gaussian-4 theory using reduced order perturbation theoryLarry A Curtiss, Paul C Redfern, Krishnan RaghavachariPageof 16