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Journal of Chemical Theory and Computation|December 30, 2025
Reliable Redox-Potential Simulations of ProteinsMichael Stier, Johannes KästnerOrganic Letters|March 10, 2026
CuCl-Promoted β-Acylation of Cyclopropanols with ThioestersSavva Ponomarev, Sandra W Papińska, Michael Stier, et al.The Journal of Chemical Physics|July 24, 2009
Umbrella integration in two or more reaction coordinatesJohannes KästnerThe Journal of Chemical Physics|July 12, 2012
Umbrella integration with higher-order correction termsJohannes KästnerChemistry (Weinheim an Der Bergstrasse, Germany)|April 24, 2013
Path length determines the tunneling decay of substituted carbenesJohannes KästnerAngewandte Chemie (International Ed. in English)|March 19, 2016
Atom Tunneling in ChemistryJan Meisner, Johannes KästnerChemistry (Weinheim an Der Bergstrasse, Germany)|April 27, 2017
Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring CleavageSubhendu Roy, Johannes KästnerJournal of Computational Chemistry|August 24, 2017
Instanton rate constant calculations close to and above the crossover temperatureSean McConnell, Johannes KästnerJournal of Chemical Theory and Computation|August 11, 2021
Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two ApproachesDaniel Born, Johannes KästnerPhysical Chemistry Chemical Physics : PCCP|March 31, 2020
Adsorption of H2 on amorphous solid water studied with molecular dynamics simulationsGermán Molpeceres, Johannes KästnerPageof 12