Showing results (41-50 of 2,526) with videos related to
Sort By:
Pageof 253
Nature Communications|January 7, 2023
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theoryRuocheng Han, Johann Mattiat, Sandra LuberJournal of Chemical Theory and Computation|April 12, 2024
The Role of Aqueous Solvation on the Intersystem Crossing of NitrophenolsEva Vandaele, Momir Mališ, Sandra LuberChemistry (Weinheim an Der Bergstrasse, Germany)|August 7, 2024
Machine Learning Interatomic Potentials for Heterogeneous CatalysisDeqi Tang, Rangsiman Ketkaew, Sandra LuberJournal of Chemical Theory and Computation|June 6, 2022
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF LevelMomir Mališ, Eva Vandaele, Sandra LuberBriefings in Functional Genomics|December 4, 2010
Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expressionShivendra Kishore, Sandra Luber, Mihaela ZavolanIscience|March 24, 2025
DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surfaceFabrizio Creazzo, Kevin Sivula, Sandra LuberThe Journal of Physical Chemistry. B|January 29, 2008
Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectraSandra Luber, Carmen Herrmann, Markus ReiherThe Journal of Chemical Physics|February 19, 2009
Intensity tracking for theoretical infrared spectroscopy of large moleculesSandra Luber, Johannes Neugebauer, Markus ReiherPhysical Chemistry Chemical Physics : PCCP|February 18, 2022
The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCFEva Vandaele, Momir Mališ, Sandra LuberThe Journal of Chemical Physics|April 9, 2022
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phaseEva Vandaele, Momir Mališ, Sandra LuberPageof 253