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The Journal of Physical Chemistry. A|July 24, 2025
Surface Hopping Molecular Dynamics Simulations for Photochemistry Involving Pyrene and CH3ClElham Mazarei, Evgenii Titov, Peter SaalfrankThe Journal of Chemical Physics|April 20, 2005
The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculationsM Nest, T Klamroth, P SaalfrankThe Journal of Chemical Physics|July 28, 2007
Molecular response properties from explicitly time-dependent configuration interaction methodsPascal Krause, Tillmann Klamroth, Peter SaalfrankThe Journal of Chemical Physics|November 3, 2025
Ground state quantum chemistry, excited state dynamics, and time-resolved x-ray absorption spectroscopy of substituted thiophenolsNicolas Jahn, Evgenii Titov, Peter SaalfrankThe Journal of Chemical Physics|December 27, 2012
Surface hopping dynamics of direct trans → cis photoswitching of an azobenzene derivative in constrained adsorbate geometriesGereon Floß, Giovanni Granucci, Peter SaalfrankPhysical Chemistry Chemical Physics : PCCP|June 9, 2021
Many-electron dynamics in laser-driven molecules: wavefunction theory vs. density functional theoryFlorian Bedurke, Tillmann Klamroth, Peter SaalfrankThe Journal of Physical Chemistry. A|December 1, 2020
On the Borate-Catalyzed Electrochemical Reduction of Phosphine Oxide: A Computational StudyRobert Edler von Zander, Peter SaalfrankPhysical Chemistry Chemical Physics : PCCP|August 29, 2020
Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics studyGiacomo Melani, Yuki Nagata, Peter SaalfrankACS Omega|June 26, 2023
Band Gap Engineering in Two-Dimensional Materials by Functionalization: Methylation of Graphene and Graphene BilayersElham Mazarei, Christopher Penschke, Peter SaalfrankThe Journal of Chemical Physics|October 15, 2018
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzeneChristopher Ehlert, Markus Gühr, Peter SaalfrankPageof 90,107