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The Journal of Physical Chemistry Letters|July 8, 2017
Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics SimulationsMartin Brehm, Martin ThomasPhysical Chemistry Chemical Physics : PCCP|August 13, 2011
Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited stateChristoph Allolio, Daniel SebastianiJournal of Computational Chemistry|January 3, 2013
Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulationsOle Schütt, Daniel SebastianiJournal of Computational Chemistry|November 13, 2015
Moment expansion of the linear density-density response functionArne Scherrer, Daniel SebastianiPhysical Chemistry Chemical Physics : PCCP|March 11, 2020
Effect of anion reorientation on proton mobility in the solid acids family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulationsChristian Dreßler, Daniel SebastianiJournal of Chemical Theory and Computation|November 27, 2015
Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling CalculationsSittipong Komin, Daniel SebastianiChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 31, 2002
Ab-initio study of NMR chemical shifts of water under normal and supercritical conditionsDaniel Sebastiani, Michele ParrinelloThe Journal of Chemical Physics|December 18, 2016
Methyl rotor quantum states and the effect of chemical environment in organic crystals: γ-picoline and tolueneSomayeh Khazaei, Daniel SebastianiMolecules (Basel, Switzerland)|December 1, 2020
Carbon Atoms Speaking Out: How the Geometric Sensitivity of 13C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJSascha Jähnigen, Daniel SebastianiThe Journal of Chemical Physics|November 23, 2017
Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interactionSomayeh Khazaei, Daniel SebastianiPageof 15