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Journal of Chemical Theory and Computation|April 1, 2024
Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational ContributionsMarco Mendolicchio, Vincenzo BaroneJournal of Chemical Theory and Computation|August 31, 2024
Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second OrderMarco Mendolicchio, Vincenzo BaroneJournal of Chemical Theory and Computation|November 2, 2022
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal CoordinatesMarco Mendolicchio, Julien Bloino, Vincenzo BaroneJournal of Chemical Theory and Computation|February 23, 2026
Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize FrameworkVincenzo Barone, Federico Lazzari, Marco MendolicchioThe Journal of Physical Chemistry. A|February 13, 2024
Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon ApproachFederico Lazzari, Marco Mendolicchio, Vincenzo BaroneJournal of Chemical Theory and Computation|July 7, 2026
Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large MoleculesVincenzo Barone, Luigi Crisci, Marco MendolicchioJournal of Chemical Theory and Computation|June 4, 2021
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry GroupsMarco Mendolicchio, Julien Bloino, Vincenzo BaroneCanadian Journal of Chemistry|September 16, 2017
Structural features of the carbon-sulfur chemical bond: a semi-experimental perspectiveEmanuele Penocchio, Marco Mendolicchio, Nicola Tasinato, et al.The Journal of Physical Chemistry Letters|September 15, 2025
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic ComputationsDavide Mitoli, Alessandro Erba, Vincenzo Barone, et al.Journal of Chemical Theory and Computation|November 1, 2024
Reduced Cost Computation and Exploitation of Accurate Radial Interaction Potentials for Barrier-Less ProcessesLuigi Crisci, Bernardo Ballotta, Marco Mendolicchio, et al.Pageof 4