Literature DB >> 33875988

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives.

Fabrizio Santoro1, James A Green, Lara Martinez-Fernandez, Javier Cerezo, Roberto Improta.   

Abstract

We concisely review the main methodological approaches to model nonadiabatic dynamics in isotropic solutions and their applications. Three general classes of models are identified as the most used to include solvent effects in the simulations. The first model describes the solvent as a set of harmonic collective modes coupled to the solute degrees of freedom, and the second as a continuum, while the third explicitly includes solvent molecules in the calculations. The issues related to the use of these models in semiclassical and quantum dynamical simulations are discussed, as well as the main limitations and perspectives of each approach.

Year:  2021        PMID: 33875988     DOI: 10.1039/d0cp05907b

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

1.  Acriflavine in aqueous solution: excitation and hydration.

Authors:  Victor Kostjukov
Journal:  J Mol Model       Date:  2022-06-20       Impact factor: 1.810

2.  The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF.

Authors:  Eva Vandaele; Momir Mališ; Sandra Luber
Journal:  Phys Chem Chem Phys       Date:  2022-03-02       Impact factor: 3.676

3.  Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics.

Authors:  Davide Avagliano; Emilio Lorini; Leticia González
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2022-03-28       Impact factor: 4.226

4.  How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach.

Authors:  Alekos Segalina; Daniel Aranda; James A Green; Vito Cristino; Stefano Caramori; Giacomo Prampolini; Mariachiara Pastore; Fabrizio Santoro
Journal:  J Chem Theory Comput       Date:  2022-04-04       Impact factor: 6.578

  4 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.