Accurate Spin–Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT-Reference-Cited by-同舟云学术

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Accurate Spin–Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT

Published:2023-01-19 Issue:3 Volume:19 Page:953-964
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Komarov Konstantin¹,Park Woojin²,Lee Seunghoon³,Zeng Tao⁴^ORCID,Choi Cheol Ho²^ORCID

Affiliation:

1. Center for Quantum Dynamics, Pohang University of Science and Technology, Pohang37673, South Korea

2. Department of Chemistry, Kyungpook National University, Daegu41566, South Korea

3. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California91125, USA

4. Department of Chemistry, York University, Toronto, ONM3J 1P3, Canada

Funder

Samsung Advanced Institute of Technology

National Research Foundation of Korea

Office of Science

York University

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01036

Reference97 articles.

1. Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics

2. Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

3. Modeling Spin-Crossover Dynamics

4. Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy

5. Thermally Activated Delayed Fluorescence from Sn4+-Porphyrin Complexes and Their Application to Organic Light Emitting Diodes - A Novel Mechanism for Electroluminescence

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3. Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT;Journal of Chemical Theory and Computation;2024-06-21

4. Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory;Journal of Chemical Theory and Computation;2023-10-16

5. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory;The Journal of Physical Chemistry Letters;2023-09-28

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