Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation-Reference-Cited by-同舟云学术

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

Published:2021-03-23 Issue:4 Volume:17 Page:2394-2408
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gelin Maxim F.¹^ORCID,Huang Xiang²,Xie Weiwei³^ORCID,Chen Lipeng⁴,Došlić Nad̵a⁵^ORCID,Domcke Wolfgang²^ORCID

Affiliation:

1. School of Sciences, Hangzhou Dianzi University, Hangzhou 310018, China

2. Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany

3. Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany

4. Max Planck Institute for the Physics of Complex Systems, D-01187 Dresden, Germany

5. Department of Physical Chemistry, Ruder Boscovic Institute, HR-10000 Zagreb, Croatia

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Hrvatska Zaklada za Znanost

Alexander von Humboldt-Stiftung

Hangzhou Dianzi University

Virtual Material Design (VirtMat) program

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00109

Reference115 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. Interfacing Electronic Structure Theory with Dynamics

3. Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals

4. FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

5. Ab Initio Quantum Molecular Dynamics

Cited by 23 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. Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations;Journal of Chemical Theory and Computation;2024-08-26

2. On-the-Fly Simulation of Two-Dimensional Fluorescence–Excitation Spectra;The Journal of Physical Chemistry Letters;2024-08-20

3. Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe;The Journal of Chemical Physics;2024-07-23

4. Understanding the Photoprocesses in Biological Systems: Need for Accurate Multireference Treatment;Journal of Chemical Theory and Computation;2024-06-12

5. Theoretical model of femtosecond coherence spectroscopy of vibronic excitons in molecular aggregates;The Journal of Chemical Physics;2024-04-22