Showing results (771-780 of 11,259) with videos related to
Sort By:
Pageof 1,126
Journal of Chemical Theory and Computation|June 16, 2018
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant AverageSara Giarrusso, Stefan Vuckovic, Paola Gori-GiorgiJournal of Chemical Theory and Computation|August 16, 2018
Accurate Spin-State Energetics for Aryl CarbenesReza Ghafarian Shirazi, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|July 25, 2018
Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous EnvironmentHima Bindu Kolli, Antonio de Nicola, Sigbjørn Løland Bore, et al.Journal of Chemical Theory and Computation|July 25, 2018
Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization EnergiesSzymon Śmiga, Ireneusz GrabowskiJournal of Chemical Theory and Computation|July 25, 2018
Transferability in Machine Learning for Electronic Structure via the Molecular Orbital BasisMatthew Welborn, Lixue Cheng, Thomas F MillerJournal of Chemical Theory and Computation|May 24, 2017
Coarse-Grained Modeling of Polyethylene Melts: Effect on DynamicsBrandon L Peters, K Michael Salerno, Anupriya Agrawal, et al.Journal of Chemical Theory and Computation|June 1, 2017
Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing UnitsJörg Kussmann, Christian OchsenfeldJournal of Chemical Theory and Computation|September 9, 2016
Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal CompoundsXiao Wang, Alexander Yu Sokolov, Justin M Turney, et al.Journal of Chemical Theory and Computation|May 17, 2017
Efficient Round-Trip Time Optimization for Replica-Exchange Enveloping Distribution Sampling (RE-EDS)Dominik Sidler, Michael Cristòfol-Clough, Sereina RinikerJournal of Chemical Theory and Computation|June 13, 2017
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock MethodJaroslaw Kalinowski, Frank Wennmohs, Frank NeesePageof 1,126