Showing results (61-70 of 497) with videos related to
Sort By:
Pageof 50
Journal of the American Chemical Society|January 26, 2006
Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: an ab initio modelingMaddalena D'Amore, Giovanni Talarico, Vincenzo BaroneJournal of Computational Chemistry|May 23, 2008
Hydrodynamic modeling of diffusion tensor properties of flexible moleculesVincenzo Barone, Mirco Zerbetto, Antonino PolimenoPhysical Chemistry Chemical Physics : PCCP|January 23, 2010
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radicalVincenzo Barone, Julien Bloino, Malgorzata BiczyskoJournal of Chemical Theory and Computation|December 21, 2019
Extension of the "Cheap" Composite Approach to Noncovalent Interactions: The jun-ChS SchemeSilvia Alessandrini, Vincenzo Barone, Cristina PuzzariniThe Journal of Chemical Physics|September 22, 2014
A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effectsAlberto Baiardi, Julien Bloino, Vincenzo BaroneJournal of Chemical Theory and Computation|November 18, 2015
Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP routeEmanuele Penocchio, Matteo Piccardo, Vincenzo BaroneJournal of Chemical Theory and Computation|November 20, 2015
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM ApproachVincenzo Barone, Ivan Carnimeo, Giovanni ScalmaniJournal of Chemical Theory and Computation|November 28, 2015
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) ComputationsCristina Puzzarini, Malgorzata Biczysko, Vincenzo BaroneThe Journal of Physical Chemistry. B|November 25, 2014
Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine DerivativesCamille Latouche, Alberto Baiardi, Vincenzo BaronePhysical Chemistry Chemical Physics : PCCP|June 29, 2018
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicalsVincenzo Barone, Ivo Cacelli, Alessandro FerrettiPageof 50