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Journal of Chemical Information and Modeling|March 27, 2026
StereoMolGraph: Stereochemistry-Aware Molecular and Reaction GraphsMaxim Papusha, Kai LeonhardMacromolecules|March 2, 2026
Solutions of Carboxymethylcellulose with Organic Counterions (I): The Influence of Counterion Properties on the Polymer Structure and SolubilityCan Hou, Walter Richtering, Takaichi Watanabe, et al.The Journal of Physical Chemistry. A|January 22, 2013
Ab initio calculations of thermochemical properties of methanol clustersMuhammad Umer, Kai LeonhardThe Journal of Physical Chemistry. A|February 4, 2017
Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation SimulationsMalte Döntgen, Kai LeonhardThe Journal of Physical Chemistry. A|March 9, 2016
Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮHMalte Döntgen, Kai LeonhardThe Journal of Chemical Physics|December 25, 2016
General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized JacobiansWassja A Kopp, Kai LeonhardThe Journal of Chemical Physics|December 10, 2015
Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistryMuhammad Umer, Wassja A Kopp, Kai LeonhardJournal of Chemical Information and Modeling|December 7, 2021
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo IntegrationGabriel Rath, Wassja A Kopp, Kai LeonhardThe Journal of Physical Chemistry. B|April 17, 2008
Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting propertiesNguyen Van Nhu, Mahendra Singh, Kai LeonhardThe Journal of Physical Chemistry. B|March 19, 2016
Direct Phase Equilibrium Simulations of NIPAM Oligomers in WaterVitalie Boţan, Vincent Ustach, Roland Faller, et al.Pageof 5