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The Journal of Chemical Physics|June 24, 2016
Graph-based linear scaling electronic structure theoryAnders M N Niklasson, Susan M Mniszewski, Christian F A Negre, et al.
The Journal of Chemical Physics|March 5, 2008
Direct energy functional minimization under orthogonality constraintsValéry Weber, Joost VandeVondele, Jürg Hutter, et al.
The Journal of Chemical Physics|February 16, 2015
Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetyleneM J Cawkwell, Anders M N Niklasson, Dana M Dattelbaum
The Journal of Chemical Physics|August 22, 2008
Molecular-orbital-free algorithm for excited states in time-dependent perturbation theoryMelissa J Lucero, Anders M N Niklasson, Sergei Tretiak, et al.
The Journal of Chemical Physics|February 12, 2009
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theoriesSergei Tretiak, Christine M Isborn, Anders M N Niklasson, et al.
The Journal of Chemical Physics|February 22, 2023
Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamicsChristian F A Negre, Michael E Wall, Anders M N Niklasson
The Journal of Chemical Physics|April 8, 2010
Trace correcting density matrix extrapolation in self-consistent geometry optimizationAnders M N Niklasson, Matt Challacombe, C J Tymczak, et al.
The Journal of Chemical Physics|March 19, 2008
Recursive inverse factorizationEmanuel H Rubensson, Nicolas Bock, Erik Holmström, et al.
The Journal of Physical Chemistry. B|November 13, 2024
Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics SimulationsRomain Perriot, Marc J Cawkwell, Virginia W Manner
The Journal of Physical Chemistry Letters|May 27, 2026
Enhancing Molecular Dipole Moment Prediction with Multitask Machine LearningWilliam Colglazier, Nicholas Lubbers, Sergei Tretiak, et al.
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