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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

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 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

DFTB parameters for the Periodic Table: part III, Spin-Orbit Coupling

Gautam Jha, Thomas Heine

Version 2 posted 10 June 2022

582

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Physical Chemistry

Working Paper

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

Carmen Herrmann, Aida Saghatchi, Vladimiro Mujica, Sumit Naskar

Version 1 posted 11 August 2022

378

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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

191

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Theoretical and Computational Chemistry

Working Paper

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin-Orbit Perturbation Theory

Florian Bruder, Yannick J. Franzke, Florian Weigend

Version 2 posted 14 June 2022

281

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1

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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

631

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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

765

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

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

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

Spin-Orbit Coupling corrections for the GFN-xTB method

DFTB parameters for the Periodic Table: part III, Spin-Orbit Coupling

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

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

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin-Orbit Perturbation Theory

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

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

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

24 results in Keywords: spin-orbit coupling