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The Journal of Physical Chemistry. A|October 14, 2025
Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave ImplementationLuis I Hernandez-Segura, Sandra LuberThe Journal of Physical Chemistry. A|February 8, 2022
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational SpectraRuocheng Han, Rangsiman Ketkaew, Sandra LuberTopics in Catalysis|February 14, 2022
Closer Look at Inverse Electron Demand Diels-Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling MethodsRangsiman Ketkaew, Fabrizio Creazzo, Sandra LuberChimia|March 26, 2021
How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water OxidationMauro Schilling, Rangsiman Ketkaew, Sandra LuberNature 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 LuberPageof 72