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Frontiers in Chemistry|May 4, 2018
Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future ChallengesMauro Schilling, Sandra LuberThe Journal of Chemical Physics|October 9, 2021
Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theoryLukas Schreder, Sandra LuberJournal of Computational Chemistry|April 15, 2020
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formationRuocheng Han, Sandra LuberPhysical Chemistry Chemical Physics : PCCP|July 30, 2024
Water-air interface revisited by means of path-integral ab initio molecular dynamicsFabrizio Creazzo, Sandra LuberJournal of Chemical Information and Modeling|November 29, 2022
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational SpaceRangsiman Ketkaew, Sandra LuberJournal of Chemical Theory and Computation|September 6, 2024
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode PotentialsZiwei Chai, Sandra LuberThe Journal of Chemical Physics|June 4, 2024
Propagated (fragment) Pipek-Mezey Wannier functions in real-time time-dependent density functional theoryLukas Schreder, Sandra LuberJournal of Chemical Theory and Computation|November 10, 2025
Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson SolverZiwei Chai, Sandra LuberJournal of Chemical Theory and Computation|June 17, 2026
Stable, Fast, and Accurate Kohn-Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix PenalizationZiwei Chai, Sandra LuberJournal of Chemical Theory and Computation|February 23, 2017
Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular DynamicsFlorian H Hodel, Sandra LuberPageof 11