Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy-Reference-Cited by-同舟云学术

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Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Published:2022-09-27 Issue:10 Volume:18 Page:6240-6250
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Park Woojin¹,Alías-Rodríguez Marc²,Cho Daeheum¹^ORCID,Lee Seunghoon³^ORCID,Huix-Rotllant Miquel²^ORCID,Choi Cheol Ho¹^ORCID

Affiliation:

1. Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea

2. Aix-Marseille Univ, CNRS, Institut de Chimie Radicalaire, Marseille 13284, France

3. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00746

Reference78 articles.

1. The development of XFELs

2. Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption

3. Selective gating to vibrational modes through resonant X-ray scattering

4. Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

5. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

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1. Towards the accurate simulation of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory;Organic Electronics;2024-12

2. Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection;Molecular Physics;2024-09-04

3. Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP);Journal of Chemical Theory and Computation;2024-08-06

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

5. Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone;Journal of Chemical Theory and Computation;2024-01-02

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