Showing results (31-40 of 76) with videos related to
Sort By:
Pageof 8
The Journal of Physical Chemistry. B|August 1, 2024
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force FieldsPavan Kumar Behara, Hyesu Jang, Joshua T Horton, et al.The Journal of Physical Chemistry. B|July 11, 2024
The Open Force Field Initiative: Open Software and Open Science for Molecular ModelingLily Wang, Pavan Kumar Behara, Matthew W Thompson, et al.The Journal of Physical Chemistry. A|October 5, 2007
Signature OH absorption spectrum from cluster models of solvation: a solvent-to-solute charge transfer stateMing-Kang Tsai, Karol Kowalski, Marat Valiev, et al.Science (New York, N.Y.)|March 8, 2003
Dynamics-driven reaction pathway in an intramolecular rearrangementSalai Cheettu Ammal, Hiroshi Yamataka, Misako Aida, et al.Diagnostic and Interventional Imaging|October 9, 2023
External validation of an artificial intelligence solution for the detection of elbow fractures and joint effusions in childrenMichel Dupuis, Léo Delbos, Alexandra Rouquette, et al.The Journal of Physical Chemistry. A|February 27, 2008
Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solutionMarat Valiev, Eric J Bylaska, Michel Dupuis, et al.Scientific Data|January 4, 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning PotentialsPeter Eastman, Pavan Kumar Behara, David L Dotson, et al.Radiology|November 21, 2007
Anterior approach for knee arthrography: tolerance evaluation and comparison of two routesThomas Moser, Akli Moussaoui, Michel Dupuis, et al.The Journal of Physical Chemistry. A|November 13, 2010
Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theoryShentan Chen, Simone Raugei, Roger Rousseau, et al.The Journal of Physical Chemistry. B|December 11, 2013
Ab initio molecular dynamics simulation of proton hopping in a model polymer membraneRam Devanathan, Nagesh Idupulapati, Marcel D Baer, et al.Pageof 8