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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

756

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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

388

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Physical Chemistry

Working Paper

Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

Naoya Aizawa, Yu Harabuchi, Satoshi Maeda, Yong-Jin Pu

Version 2 posted 23 June 2020

906

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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

411

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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

452

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Theoretical and Computational Chemistry

Working Paper

Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements

Martin van Horn, Nanna List, Trond Saue

Version 1 posted 22 February 2023

237

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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

467

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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

796

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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

625

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Theoretical and Computational Chemistry

Working Paper

Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

Konstantin Komarov, Woojin Park, Seunghoon Lee, Tao Zeng, Cheol-Ho Choi

Version 1 posted 25 October 2022

182

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Refine Search

23 results in Spin-orbit Coupling in Keywords: Spin-orbit Coupling

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

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

Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

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

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

Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements

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

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

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

23 results in Keywords: Spin-orbit Coupling