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Physical Chemistry Chemical Physics : PCCP|November 21, 2023
Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challengeThomas Nevolianis, Raja A Ahmed, Arnim Hellweg, et al.Journal of Chemical Theory and Computation|April 6, 2026
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular DynamicsIndu Sekhar Roy, Krep Lukas, Enia Léon Mudimu, et al.Physical Chemistry Chemical Physics : PCCP|April 5, 2023
Improved modeling of anharmonicity for furan microsolvationWassja A Kopp, Matthias L Mödden, Narasimhan Viswanathan, et al.Journal of Chemical Information and Modeling|June 14, 2018
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry SimulationsMalte Döntgen, Felix Schmalz, Wassja A Kopp, et al.Journal of Chemical Information and Modeling|February 10, 2022
Efficient Reaction Space Exploration with ChemTraYzer-TADLukas Krep, Indu Sekhar Roy, Wassja Kopp, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 30, 2022
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field DevelopmentLeonid Komissarov, Lukas Krep, Felix Schmalz, et al.Journal of Chemical Theory and Computation|August 20, 2024
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor CorrectionsMaximilian Fleck, Wassja A Kopp, Narasimhan Viswanathan, et al.The Journal of Physical Chemistry. A|April 27, 2022
Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling ApproachJustus Wöhl, Wassja A Kopp, Iryna Yevlakhovych, et al.Journal of Computational Chemistry|May 31, 2022
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III)Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Gertig, et al.The Journal of Physical Chemistry. A|December 7, 2023
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation ChemistryWassja A Kopp, Can Huang, Yuqing Zhao, et al.Pageof 5