Showing results (1681-1690 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|May 24, 2022
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and ReproducibilityAlexander D Wade, Agastya P Bhati, Shunzhou Wan, et al.Journal of Chemical Theory and Computation|May 26, 2022
Mobility of Polymer Melts in a Regular Array of Carbon NanotubesSimon A N Alberti, Jurek Schneider, Florian Müller-PlatheJournal of Chemical Theory and Computation|May 20, 2022
237Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element ComplexesLaura C Motta, Jochen AutschbachJournal of Chemical Theory and Computation|July 7, 2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO2 Nanocrystalline Interfaces and Their Band AlignmentVerena Kristin Gupta, Bálint Aradi, Kyoung Kweon, et al.Journal of Chemical Theory and Computation|July 9, 2021
iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field ProblemZikuan Wang, Wenjian LiuJournal of Chemical Theory and Computation|June 30, 2021
Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based EmbeddingKevin Carter-Fenk, Christopher J Mundy, John M HerbertJournal of Chemical Theory and Computation|June 4, 2021
Spin-Opposite-Scaled Range-Separated Exchange Double-Hybrid Models (SOS-RSX-DHs): Marriage Between DH and RSX/SOS-RSX Is Not Always a Happy MatchMojtaba Alipour, Niloofar KarimiJournal of Chemical Theory and Computation|June 4, 2021
Combining Evolutionary Conservation and Quantum Topological Analyses To Determine Quantum Mechanics Subsystems for Biomolecular Quantum Mechanics/Molecular Mechanics SimulationsMark A Hix, Emmett M Leddin, G Andrés CisnerosJournal of Chemical Theory and Computation|June 2, 2021
Association Mechanism of Peptide-Coated Metal Nanoparticles with Model Membranes: A Coarse-Grained StudySebastian Franco-Ulloa, Daniela Guarnieri, Laura Riccardi, et al.Journal of Chemical Theory and Computation|June 17, 2021
Electronic Structure of Water from Koopmans-Compliant FunctionalsJames Moraes de Almeida, Ngoc Linh Nguyen, Nicola Colonna, et al.Pageof 1,140