Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
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Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives (72 views)

Santoro F, Green JA, Martinez-fernandez L, Cerezo J, Improta R

Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2021 Apr 14; 23(14): 8181-8199.

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Paper type: Journal Article,

Impact factor: 3.47, 5-year impact factor: 3.859

Url: Not available.

Keywords: Not available.

Affiliations:
*** IBB - CNR ***

CNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), SS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy. fabrizio.santoro@pi.iccom.cnr.it.
Departamento de Química, Facultad de Ciencias and Institute for Advanced Research in Chemistry (IADCHEM), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, 28049 Madrid, Spain.


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

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

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

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Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (61 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
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Martínez-fernández L, Esposito L, Improta R
* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (121 views)
Photochem Photobiol Sci (ISSN: 1474-905xlinking), 2020 Apr 15; 19(4): 436-444.
Impact Factor: 2.831
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Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F
* Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (404 views)
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
Impact Factor: 5.389
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Liu Y, Cerezo J, Lin N, Zhao X, Improta R, Santoro F
* Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/ nπ∗decay of thymine (285 views)
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (517 views)
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
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Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (341 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
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6 Records (6 excluding Abstracts).
Total impact factor: 17.019 (17.019 excluding Abstracts).
Total 5 year impact factor: 15.605 (15.605 excluding Abstracts).

Last modified by Gennaro Angrisano on Friday 12 November 2021, 12:59:15
72 views. Last view on Sunday 18 August 2024, 18:57:34