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The Journal of Chemical Physics|October 3, 2014
Generalized trajectory surface-hopping method for internal conversion and intersystem crossingGanglong Cui, Walter ThielJournal of Chemical Theory and Computation|November 26, 2015
Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic MoleculesMartin Korth, Walter ThielJournal of Chemical Theory and Computation|November 26, 2015
Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary PotentialTobias Benighaus, Walter ThielJournal of Chemical Theory and Computation|November 27, 2015
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular SystemsTobias Benighaus, Walter ThielThe Journal of Physical Chemistry. B|February 26, 2014
Role of two alternate water networks in Compound I formation in P450eryFKakali Sen, Walter ThielThe Journal of Physical Chemistry. A|October 24, 2012
Analytical gradients for density functional calculations with approximate spin projectionToru Saito, Walter ThielJournal of Chemical Theory and Computation|December 2, 2015
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical HamiltoniansTobias Benighaus, Walter ThielThe Journal of Organic Chemistry|November 14, 2017
Computational Insights into an Enzyme-Catalyzed [4+2] CycloadditionYiying Zheng, Walter ThielThe Journal of Physical Chemistry. B|April 26, 2014
Quantum mechanics/molecular mechanics study of oxygen binding in hemocyaninToru Saito, Walter ThielPageof 59