State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives-Reference-Cited by-同舟云学术

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State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Published:2023-02-01 Issue:2 Volume:3 Page:358-367
ISSN:2691-3704
Container-title:JACS Au
language:en
Short-container-title:JACS Au

Author:

Liao Can¹,Kasper Joseph M.²^ORCID,Jenkins Andrew J.¹^ORCID,Yang Ping²^ORCID,Batista Enrique R.²^ORCID,Frisch Michael J.³,Li Xiaosong¹^ORCID

Affiliation:

1. Department of Chemistry, University of Washington, Seattle, Washington98195, United States

2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico87545, United States

3. Gaussian Inc., 340 Quinnipiac Street, Bldg 40, Wallingford, Connecticut06492, United States

Funder

Los Alamos National Laboratory

Basic Energy Sciences

Air Force Office of Scientific Research

Publisher

American Chemical Society (ACS)

Subject

General Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/jacsau.2c00659

Reference91 articles.

1. Spin-orbit coupling and intersystem crossing in molecules

2. Intersystem Crossings in Late-Row Elements: A Perspective

3. Ab initio methods for L-edge x-ray absorption spectroscopy

4. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

5. Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

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1. State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements;Journal of Chemical Theory and Computation;2024-09-10

2. Tetravalent Cerium Alkyl and Benzyl Complexes;Journal of the American Chemical Society;2024-04-02

3. Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF;The Journal of Physical Chemistry A;2024-03-15

4. Unravelling the 6sp ← 6s absorption spectra of Bi(iii) complexes;Dalton Transactions;2024

5. Co/Li₂S of chemical confinement decorated electrochemically stable Co(OH)F nanoarrays enabling dendrite-free flexible 3D Li anodes;Journal of Materials Chemistry A;2024

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