How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations-Reference-Cited by-同舟云学术

How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

Published:2018-06-25 Issue:8 Volume:14 Page:3967-3974
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pápai Mátyás¹²^ORCID,Simmermacher Mats¹,Penfold Thomas J.³^ORCID,Møller Klaus B.¹^ORCID,Rozgonyi Tamás²⁴

Affiliation:

1. Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

2. Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest, Hungary

3. Chemistry—School of Natural and Environmental Science, Newcastle University, Newcastle upon Tyne, NE1 7RU, United Kingdom

4. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, P.O. Box 286, H-1519 Budapest, Hungary

Funder

FP7 People: Marie-Curie Actions

European Regional Development Fund

Magyarorsz?g Korm?nya

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00135

Reference23 articles.

1. Excited-state dynamics

2. Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

3. Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24-dimensional wave packet study treating the environment explicitly

4. Characterization of theS1–S2conical intersection in pyrazine usingabinitiomulticonfiguration self‐consistent‐field and multireference configuration‐interaction methods

5. A model Hamiltonian to simulate the complex photochemistry of benzene II

Cited by 15 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Towards understanding and controlling ultrafast dynamics in molecular photomagnets;Coordination Chemistry Reviews;2023-11

2. First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces;Theoretical and Computational Photochemistry;2023

3. Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions;ChemPhysChem;2022-03-04

4. Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics;Journal of Chemical Theory and Computation;2022-02-24

5. Bidentate Pyridyl‐NHC Ligands: Synthesis, Ground and Excited State Properties of Their Iron(II) Complexes and the Role of the fac/mer Isomerism;European Journal of Inorganic Chemistry;2021-12-18