Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes-Reference-Cited by-同舟云学术

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Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes

Published:2022-03-11 Issue:4 Volume:18 Page:2171-2179
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kasper Joseph M.¹²^ORCID,Li Xiaosong¹³^ORCID,Kozimor Stosh A.⁴^ORCID,Batista Enrique R.²^ORCID,Yang Ping²^ORCID

Affiliation:

1. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

3. Pacific Northwest National Laboratory, Richland, Washington 99354, United States

4. Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00851

Reference66 articles.

1. L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites: Experimental Determination of Differential Orbital Covalency

2. Introduction to Relativistic Quantum Chemistry

3. Relativistic Quantum Chemistry

4. Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

5. Oxidation and crystal field effects in uranium

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2. Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections;The Journal of Physical Chemistry A;2024-07-29

3. Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency;Journal of the American Chemical Society;2024-04-22

4. Uranyl Affinity between Uranyl Cation and Different Kinds of Monovalent Anions: Density Functional Theory and Quantitative Structure–Property Relationship Model;The Journal of Physical Chemistry A;2024-04-05

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