Showing results (901-910 of 11,259) with videos related to
Sort By:
Pageof 1,126
Journal of Chemical Theory and Computation|January 9, 2016
Vina-Carb: Improving Glycosidic Angles during Carbohydrate DockingAnita K Nivedha, David F Thieker, Spandana Makeneni, et al.Journal of Chemical Theory and Computation|December 19, 2015
Real-Time TD-DFT with Classical Ion Dynamics: Methodology and ApplicationsGrigory Kolesov, Oscar Grånäs, Robert Hoyt, et al.Journal of Chemical Theory and Computation|December 20, 2015
Automated Discovery and Refinement of Reactive Molecular Dynamics PathwaysLee-Ping Wang, Robert T McGibbon, Vijay S Pande, et al.Journal of Chemical Theory and Computation|November 20, 2015
Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection RulesJeffrey Comer, James C Phillips, Klaus Schulten, et al.Journal of Chemical Theory and Computation|November 20, 2015
Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 MoleculeMichel Caffarel, Emmanuel Giner, Anthony Scemama, et al.Journal of Chemical Theory and Computation|November 20, 2015
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional MethodsP Ganesh, Jeongnim Kim, Changwon Park, et al.Journal of Chemical Theory and Computation|November 20, 2015
Accurate Excited State Geometries within Reduced Subspace TDDFT/TDADavid RobinsonJournal of Chemical Theory and Computation|November 20, 2015
Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and AggregatesAdrian F Morrison, Zhi-Qiang You, John M HerbertJournal of Chemical Theory and Computation|November 20, 2015
Local Hybrid QM/QM Calculations of Reaction Pathways in MetallobiositesMilica Andrejić, Ricardo A MataJournal of Chemical Theory and Computation|November 20, 2015
Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter SpaceSofie Jakobsen, Frank JensenPageof 1,126