Showing results (1631-1640 of 11,388) with videos related to
Sort By:
Pageof 1,139
Journal of Chemical Theory and Computation|December 7, 2019
Hierarchical Ensembles of Intrinsically Disordered Proteins at Atomic Resolution in Molecular Dynamics SimulationsLisa M Pietrek, Lukas S Stelzl, Gerhard HummerJournal of Chemical Theory and Computation|December 10, 2019
Periodic Electronic Structure Calculations with the Density Matrix Embedding TheoryHung Q Pham, Matthew R Hermes, Laura GagliardiJournal of Chemical Theory and Computation|February 6, 2020
Obtaining Tertiary Protein Structures by the ab Initio Interpretation of Small Angle X-ray Scattering DataChristopher Prior, Owen R Davies, Daniel Bruce, et al.Journal of Chemical Theory and Computation|January 11, 2020
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular PropertiesMatthias Loipersberger, Yuezhi Mao, Martin Head-GordonJournal of Chemical Theory and Computation|March 6, 2020
A Method for Obtaining Liquid-Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2OXiaohong Zhang, Aditya Savara, Rachel B GetmanJournal of Chemical Theory and Computation|February 20, 2020
Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density FittingWeiwei Gao, James R ChelikowskyJournal of Chemical Theory and Computation|February 21, 2020
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm OptimizationNéstor F Aguirre, Amanda Morgenstern, M J Cawkwell, et al.Journal of Chemical Theory and Computation|February 22, 2020
Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration InteractionKurt R BrorsenJournal of Chemical Theory and Computation|January 22, 2020
A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis ApplicationsAsif J Chowdhury, Wenqiang Yang, Kareem E Abdelfatah, et al.Journal of Chemical Theory and Computation|January 23, 2020
TopModel: Template-Based Protein Structure Prediction at Low Sequence Identity Using Top-Down Consensus and Deep Neural NetworksDaniel Mulnaes, Nicola Porta, Rebecca Clemens, et al.Pageof 1,139