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Theoretical and Computational Chemistry

Working Paper

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 03 May 2019

515

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Theoretical and Computational Chemistry

Working Paper

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

Version 1 posted 15 September 2020

410

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Physical Chemistry

Working Paper

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Pavel Pokhilko, Robin Shannon, David Glowacki, Hai Wang, Anna I. Krylov

Version 1 posted 22 October 2018

553

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Theoretical and Computational Chemistry

Working Paper

Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

Oinam Meitei, Shannon Houck, Nicholas Mayhall

Version 1 posted 29 January 2020

1,126

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani

Version 1 posted 02 July 2020

440

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Inorganic Chemistry

Working Paper

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

Shashank Vittal Rao, MATTEO PICCARDO, Alessandro Soncini

Version 1 posted 18 February 2020

660

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Catalysis

Working Paper

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

Xiaorong Zhu, Yu Wang, Yu Jing, Thomas Heine, Yafei Li

Version 1 posted 01 April 2020

479

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Physical Chemistry

Working Paper

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

Version 2 posted 21 January 2020

811

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Inorganic Chemistry

Working Paper

Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

Justin Lomont, Son Nguyen, Charles Harris

Version 1 posted 21 August 2018

810

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Theoretical and Computational Chemistry

Working Paper

Spin-Orbit Coupling corrections for the GFN-xTB method

Gautam Jha, Thomas Heine

Version 1 posted 04 January 2023

216

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Refine Search

26 results in spin-orbit coupling in Keywords: spin-orbit coupling

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

Spin-Orbit Coupling corrections for the GFN-xTB method

26 results in Keywords: spin-orbit coupling