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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

189

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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

412

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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

239

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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

495

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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

460

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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

1,062

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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

552

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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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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

910

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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

766

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Refine Search

24 results in Spin-orbit coupling in Keywords: Spin-orbit coupling

Spin-Orbit Coupling corrections for the GFN-xTB method

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

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

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

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

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

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

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

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

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

24 results in Keywords: Spin-orbit coupling