Showing results (31-40 of 713) with videos related to
Sort By:
Pageof 72
Physical 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|December 3, 2020
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time ApproximationJohann Mattiat, Sandra LuberBioinformation|July 10, 2025
Effect of fine needle aspiration cytology for diagnosing various spectrums of head and neck lesionsVandana Chandan Kumar, Chandan KumarJournal of Chemical Theory and Computation|February 23, 2017
Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular DynamicsFlorian H Hodel, Sandra LuberPhysical Chemistry Chemical Physics : PCCP|November 17, 2022
On the vibrations of formic acid predicted from first principlesAnna Klára Kelemen, Sandra LuberPageof 72