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Physical Chemistry Chemical Physics : PCCP|February 14, 2020
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellationSarah Maier, Bishnu Thapa, 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|March 26, 2024
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based MethodAnkur K Gupta, Sarah Maier, Bishnu Thapa, et al.Journal of Chemical Information and Modeling|July 30, 2019
Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based MethodBishnu Thapa, Krishnan RaghavachariJournal of Chemical Theory and Computation|October 10, 2019
Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous MediaBishnu Thapa, 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 RaghavachariPhysical Chemistry Chemical Physics : PCCP|November 27, 2020
Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based methodSruthy K Chandy, Bishnu Thapa, 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 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.Journal of Chemical Theory and Computation|October 19, 2019
Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based MethodTumpa Sadhukhan, Daniel Beckett, Bishnu Thapa, et al.Pageof 21