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Journal of Computational Chemistry|November 14, 2025
Anion Binding by Macrocyclic Receptors: Computational Landscape of 1:1 and 2:1 StoichiometriesMinwei Che, Amar H Flood, 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 Information and Modeling|February 1, 2024
Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine LearningAlec J Sanchez, Sarah Maier, Krishnan RaghavachariJournal of Chemical Theory and Computation|September 26, 2022
ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and BenchmarkingVikrant Tripathy, Nicholas J Mayhall, Krishnan RaghavachariInorganic Chemistry|July 14, 2018
Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution ElectrocatalysisRichard Schaugaard, Caroline Chick Jarrold, Krishnan RaghavachariThe Journal of Chemical Physics|January 11, 2005
Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculationsUjjal Das, Krishnan Raghavachari, Caroline Chick JarroldJournal of Computational Chemistry|August 18, 2015
Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational costArkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan RaghavachariChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 4, 2009
Strong CH...halide hydrogen bonds from 1,2,3-triazoles quantified using pre-organized and shape-persistent triazolophanesIndrajit Bandyopadhyay, Krishnan Raghavachari, Amar H FloodThe Journal of Physical Chemistry. A|February 18, 2017
Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic ClustersCorrine A Kumar, Arjun Saha, Krishnan RaghavachariThe Journal of Physical Chemistry. A|September 20, 2024
Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye MoleculesVikrant Tripathy, Amar H Flood, Krishnan RaghavachariPageof 16