Showing results (1-10 of 32) with videos related to
Sort By:
Pageof 4
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 RaghavachariThe Journal of Physical Chemistry. A|November 2, 2016
Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water MoleculesBishnu Thapa, H Bernhard SchlegelThe Journal of Physical Chemistry. A|February 20, 2014
Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fieldsBishnu Thapa, H Bernhard SchlegelThe Journal of Physical Chemistry. A|October 1, 2014
Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fieldsBishnu Thapa, H Bernhard SchlegelThe Journal of Physical Chemistry. A|June 1, 2017
Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation ModelBishnu Thapa, H Bernhard SchlegelThe Journal of Physical Chemistry. A|June 22, 2016
Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum ModelBishnu Thapa, H Bernhard SchlegelThe Journal of Physical Chemistry. A|October 8, 2014
Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvationBishnu Thapa, H Bernhard SchlegelJournal 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|February 14, 2020
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellationSarah Maier, Bishnu Thapa, Krishnan RaghavachariPageof 4