Showing results (21-30 of 2,519) with videos related to
Sort By:
Pageof 252
Journal of Chemical Theory and Computation|July 1, 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase SystemsMomir Mališ, Sandra LuberThe Journal of Chemical Physics|October 10, 2024
Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environmentLukas Schreder, Sandra LuberJournal of Chemical Theory and Computation|March 2, 2026
Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density FunctionalsMomir Mališ, Sandra LuberFrontiers 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 LuberJournal of Chemical Theory and Computation|August 30, 2022
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional TheoryJohann Mattiat, 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 LuberPageof 252