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Journal of Chemical Theory and Computation|June 14, 2017
Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic MethodsFlorian H Hodel, Peter Deglmann, Sandra LuberJournal of Chemical Theory and Computation|February 23, 2017
Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular DynamicsFlorian H Hodel, Sandra LuberChemsuschem|September 24, 2017
Discovery of Open Cubane Core Structures for Biomimetic LnCo3 (OR)4 Water Oxidation CatalystsMauro Schilling, Florian H Hodel, Sandra LuberThe Journal of Chemical Physics|December 22, 2014
Local electric dipole moments for periodic systems via density functional theory embeddingSandra LuberJournal of Chemical Theory and Computation|February 21, 2017
Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular DynamicsSandra LuberPhysical Chemistry Chemical Physics : PCCP|November 10, 2018
Localized molecular orbitals for calculation and analysis of vibrational Raman optical activitySandra LuberChimia|August 31, 2018
Advancing Computational Approaches for Study and Design in CatalysisSandra LuberThe Journal of Physical Chemistry. A|March 27, 2013
Solvent effects in calculated vibrational Raman optical activity spectra of α-helicesSandra LuberThe Journal of Physical Chemistry Letters|December 16, 2016
Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular DynamicsSandra LuberPageof 13