Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (409 views)
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
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Paper type: Journal Article,
Impact factor: 5.389, 5-year impact factor: 5.936
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041943518&doi=10.1021%2facs.jctc.7b01015&partnerID=40&md5=77d08383d909384a041c5632e1350c7a
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., Departamento de Quimica Fisica, Universidad de Murcia , 30100 Murcia, Spain., School of Physics and Optoelectronics Engineering, Ludong University , 264025 Yantai, P. R. China., State Key Laboratory of Crystal Materials, Shandong University , 250100 Jinan, Shandong, P. R. China., CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR) , via Mezzocannone 16, I-80136 Napoli, Italy., LIDYL, CEA, CNRS, Universite Paris-Saclay , F-91191 Gif-sur-Yvette, France.,
Departamento de Química Física, Universidad de Murcia, Murcia, 30100, Spain
References:
Not available.
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 5.389, 5-year impact factor: 5.936
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041943518&doi=10.1021%2facs.jctc.7b01015&partnerID=40&md5=77d08383d909384a041c5632e1350c7a
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., Departamento de Quimica Fisica, Universidad de Murcia , 30100 Murcia, Spain., School of Physics and Optoelectronics Engineering, Ludong University , 264025 Yantai, P. R. China., State Key Laboratory of Crystal Materials, Shandong University , 250100 Jinan, Shandong, P. R. China., CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR) , via Mezzocannone 16, I-80136 Napoli, Italy., LIDYL, CEA, CNRS, Universite Paris-Saclay , F-91191 Gif-sur-Yvette, France.,
Departamento de Química Física, Universidad de Murcia, Murcia, 30100, Spain
References:
Not available.
Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case
We present a novel mixed quantum classical dynamical method to include solvent effects on internal conversion (IC) processes. All the solute degrees of freedom are represented by a wavepacket moving according to nonadiabatic quantum dynamics, while the motion of an explicit solvent model is described by an ensemble of classical trajectories. The mutual coupling of the solute and solvent dynamics is included within a mean-field framework and the quantum and classical equations of motions are solved simultaneously. As a test case we apply our method to the ultrafast ππ∗ → nπ∗ decay of thymine in water. Solvent dynamical response modifies IC yield already on the 50 fs time scale. This effect is due to water librational motions that stabilize the most populated state. Pure static disorder, that is, the existence of different solvent configurations when photoexcitation takes place, also has a remarkable impact on the dynamics. © 2017 American Chemical Society.
We present a novel mixed quantum classical dynamical method to include solvent effects on internal conversion (IC) processes. All the solute degrees of freedom are represented by a wavepacket moving according to nonadiabatic quantum dynamics, while the motion of an explicit solvent model is described by an ensemble of classical trajectories. The mutual coupling of the solute and solvent dynamics is included within a mean-field framework and the quantum and classical equations of motions are solved simultaneously. As a test case we apply our method to the ultrafast ππ∗ → nπ∗ decay of thymine in water. Solvent dynamical response modifies IC yield already on the 50 fs time scale. This effect is due to water librational motions that stabilize the most populated state. Pure static disorder, that is, the existence of different solvent configurations when photoexcitation takes place, also has a remarkable impact on the dynamics. © 2017 American Chemical Society.
Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case
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Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case
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Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2021 Apr 14; 23(14): 8181-8199.
Impact Factor: 3.47
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 1.545
View Export to BibTeX Export to EndNote
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Impact Factor: 2.843
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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10 Records (10 excluding Abstracts).
Total impact factor: 27.622 (27.622 excluding Abstracts).
Total 5 year impact factor: 25.105 (25.105 excluding Abstracts).
Total impact factor: 27.622 (27.622 excluding Abstracts).
Total 5 year impact factor: 25.105 (25.105 excluding Abstracts).
409 views. Last view on Friday 13 September 2024, 13:39:53
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