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The Journal of Physical Chemistry Letters|June 20, 2020
An Intuitively Understandable Quality Measure for Theoretical Vibrational SpectraHenning Henschel, David van der SpoelThe Journal of Physical Chemistry Letters|September 24, 2024
Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force FieldsKristian Kříž, David van der SpoelCommunications Chemistry|January 25, 2023
Microscopic origins of conductivity in molten salts unraveled by computer simulationsMarie-Madeleine Walz, David van der SpoelPhysical Review Letters|June 29, 2006
Protein folding kinetics and thermodynamics from atomistic simulationsDavid van der Spoel, M Marvin SeibertJournal of Chemical Information and Modeling|March 10, 2026
plotXVG: Batch Generation of Publication-Quality Graphs from GROMACS OutputMåns K Rosenbaum, David van der SpoelPhysical Chemistry Chemical Physics : PCCP|June 18, 2025
Point + Gaussian charge model for electrostatic interactions derived by machine learningDavid van der Spoel, A Najla HosseiniPhysical Chemistry Chemical Physics : PCCP|August 16, 2019
Molten alkali halides - temperature dependence of structure, dynamics and thermodynamicsMarie-Madeleine Walz, David van der SpoelThe Protein Journal|May 5, 2023
Simulations of Amyloid-Forming Peptides in the Crystal StateA Najla Hosseini, David van der SpoelChemical Communications (Cambridge, England)|September 19, 2019
Systematically improved melting point prediction: a detailed physical simulation model is requiredMarie-Madeleine Walz, David van der SpoelThe Journal of Physical Chemistry Letters|January 23, 2024
Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?A Najla Hosseini, David van der SpoelPageof 12