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Journal of Chemical Theory and Computation|May 28, 2024
Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?Lukas Hehn, Peter Deglmann, Michael KühnPhysical Chemistry Chemical Physics : PCCP|November 17, 2022
On the vibrations of formic acid predicted from first principlesAnna Klára Kelemen, Sandra LuberChemistry (Weinheim an Der Bergstrasse, Germany)|March 14, 2002
Electron counts for face-bridged octahedral transition metal clustersPeng-Dong Fan, Peter Deglmann, Reinhart AhlrichsAngewandte Chemie (International Ed. in English)|April 10, 2025
Kinetically Enhanced Access to a Dynamic Polyester Platform via Sequence Selective Terpolymerisation of Elemental SulphurCesare Gallizioli, Peter Deglmann, Alex Johannes PlajerThe 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 LuberPageof 13