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The Journal of Physical Chemistry Letters|May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding MethodsPhilipp Pracht, Christoph BannwarthJournal of Chemical Theory and Computation|September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding MethodsPhilipp Pracht, Christoph BannwarthAngewandte Chemie (International Ed. in English)|September 15, 2017
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance SpectraStefan Grimme, Christoph Bannwarth, Sebastian Dohm, et al.Journal of Chemical Theory and Computation|January 22, 2025
Tensor Train Optimization for Conformational Sampling of Organic MoleculesChristopher Zurek, Ruslan A Mallaev, Alexander C Paul, et al.Journal of Chemical Information and Modeling|April 30, 2025
Conformational Pruning via the Permutation Invariant Root-Mean-Square Deviation of Atomic PositionsPhilipp PrachtJournal of the American Chemical Society|January 20, 2023
Multifaceted View on the Mechanism of a Photochemical Deracemization ReactionRoger Jan Kutta, Johannes Großkopf, Nils van Staalduinen, et al.Chemical Science|May 27, 2021
Calculation of absolute molecular entropies and heat capacities made simplePhilipp Pracht, Stefan GrimmeThe Journal of Physical Chemistry. A|June 18, 2021
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy RelationshipsPhilipp Pracht, Stefan GrimmeJournal of Chemical Theory and Computation|July 15, 2025
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix PurificationPit Steinbach, Christoph BannwarthJournal of Chemical Information and Modeling|August 19, 2025
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital FeaturesYing Chen, Christoph BannwarthPageof 8