TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings-Reference-Cited by-同舟云学术

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TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings

Published:2020-01-31 Issue:4 Volume:152 Page:044112
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Bellonzi Nicole¹^ORCID,Alguire Ethan²,Fatehi Shervin³^ORCID,Shao Yihan⁴^ORCID,Subotnik Joseph E.¹^ORCID

Affiliation:

1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA

2. Schrödinger, Inc., New York, New York 10036, USA

3. Department of Chemistry, The University of Texas Rio Grande Valley, Edinburg, Texas 78539, USA

4. Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA

Funder

National Science Foundation

National Institutes of Health

Welch Foundation

Oklahoma Center for the Advancement of Science and Technology

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5126440

Reference76 articles.

1. Distortion dependent intersystem crossing: A femtosecond time-resolved photoelectron spectroscopy study of benzene, toluene, and p-xylene

2. Excited-State Dynamics in Nitro-Naphthalene Derivatives: Intersystem Crossing to the Triplet Manifold in Hundreds of Femtoseconds

3. Molecular dynamics with electronic transitions

4. Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

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2. Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method;The Journal of Chemical Physics;2024-02-22

3. Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces;Journal of Computational Chemistry;2023-11-27

4. On the circularly polarized luminescence of individual triplet sublevels;The Journal of Chemical Physics;2023-10-04

5. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives;JACS Au;2023-02-01

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