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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

824

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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

522

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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

943

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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

897

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Theoretical and Computational Chemistry

Working Paper

The Influence of Electronic Structure Modelling and Junction Structure on First-Principles Chiral Induced Spin Selectivity

Martin Sebastian Zöllner, Vladimiro Mujica, Carmen Herrmann

Version 1 posted 18 June 2020

584

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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

451

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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

1,142

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Biological and Medicinal Chemistry

Working Paper

A Carnitine-based BODIPY Photosensitizer

Larissa Maierhofer, Ruth Prieto-Montero, Tamara Cubiella, Aitor Diaz-Andres, David Casanova, Virginia Martinez-Martinez, Maria D. Chiara, Enrique A. Mann, Jose Luis Chiara

Version 1 posted 11 December 2024

107

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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

419

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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

818

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Refine Search

27 results in Spin-Orbit coupling in Keywords: Spin-Orbit coupling

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

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

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

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

The Influence of Electronic Structure Modelling and Junction Structure on First-Principles Chiral Induced Spin Selectivity

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

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

A Carnitine-based BODIPY Photosensitizer

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

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

27 results in Keywords: Spin-Orbit coupling