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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

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

486

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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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Physical Chemistry

Working Paper

Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone

Katsuyuki Shizu, Hironori Kaji

Version 1 posted 24 May 2021

1,266

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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

277

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1

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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

410

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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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Inorganic Chemistry

Working Paper

Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

Shu Guo, Hillary E. Mitchell Warden, R. J. Cava

Version 1 posted 12 April 2022

152

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

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

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-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone

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

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

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

Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

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

23 results in Keywords: spin-orbit coupling