Showing results (1741-1750 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|January 18, 2022
Wave Function Adapted Hamiltonians for Quantum ComputingLeonardo Ratini, Chiara Capecci, Francesco Benfenati, et al.Journal of Chemical Theory and Computation|January 20, 2022
Density-Corrected DFT Explained: Questions and AnswersSuhwan Song, Stefan Vuckovic, Eunji Sim, et al.Journal of Chemical Theory and Computation|November 4, 2021
A Universal Force Field for Materials, Periodic GFN-FF: Implementation and ExaminationJulian D Gale, Luc M LeBlanc, Peter R Spackman, et al.Journal of Chemical Theory and Computation|November 5, 2021
Robust Pipek-Mezey Orbital Localization in Periodic SolidsMarjory C Clement, Xiao Wang, Edward F ValeevJournal of Chemical Theory and Computation|February 24, 2021
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test SuiteGolokesh Santra, Jan M L MartinJournal of Chemical Theory and Computation|February 26, 2021
Lower Bounds for Coulombic SystemsEli Pollak, Rocco MartinazzoJournal of Chemical Theory and Computation|November 29, 2021
Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical FrameworkEduarda Sangiogo Gil, Giovanni Granucci, Maurizio PersicoJournal of Chemical Theory and Computation|December 1, 2021
Assessing the Intestinal Permeability of Small Molecule Drugs via Diffusion Motion on a Multidimensional Free Energy SurfaceAlyson Shoji, Christopher Kang, Kazuumi Fujioka, et al.Journal of Chemical Theory and Computation|December 2, 2021
Scalable Molecular GW Calculations: Valence and Core SpectraDaniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.Journal of Chemical Theory and Computation|December 13, 2021
Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet FissionXiaoyu Xie, Alessandro TroisiPageof 1,140