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Physical Chemistry Chemical Physics : PCCP|February 26, 2015
Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamicsDaniele Fazzi, Mario Barbatti, Walter ThielThe Journal of Physical Chemistry. A|March 8, 2012
Theoretical characterization of absorption and emission spectra of an asymmetric porphyceneZhenggang Lan, Santi Nonell, Mario BarbattiThe Journal of Physical Chemistry Letters|September 15, 2017
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor InterfacesDaniele Fazzi, Mario Barbatti, Walter ThielThe Journal of Physical Chemistry Letters|November 21, 2024
Accelerating Molecular Dynamics Simulations Using Socket-Based Interprocess CommunicationMatheus de Oliveira Bispo, Mario BarbattiThe Journal of Physical Chemistry Letters|June 29, 2022
Role of the Hydrogen Bond on the Internal Conversion of Photoexcited AdenosineRitam Mansour, Josene M Toldo, Mario BarbattiJournal of Chemical Theory and Computation|December 4, 2015
Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium CationJaroslaw J Szymczak, Mario Barbatti, Hans LischkaThe Journal of Physical Chemistry Letters|September 12, 2018
Nonadiabatic Excited-State Dynamics with Machine LearningPavlo O Dral, Mario Barbatti, Walter ThielThe Journal of Physical Chemistry Letters|August 26, 2025
Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ<sup>+</sup> to the Aprotic Solvent DMSONiklas Sülzner, Rafael Souza Mattos, Mario BarbattiChemical Science|June 5, 2018
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimerRachel Crespo-Otero, Nawee Kungwan, Mario BarbattiJournal of Chemical Theory and Computation|March 3, 2025
Legion: A Platform for Gaussian Wavepacket Nonadiabatic DynamicsRafael Souza Mattos, Saikat Mukherjee, Mario BarbattiPageof 25