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Theoretical and Computational Chemistry

Working Paper

Assessing the accurate exchange-correlation functional in van der Waals TMD Materials AB2 (A = Nb, Ta and B = S, Se, Te)

Sushant Kumar Behera, Praveen C Ramamurthy

Version 1 posted 24 April 2024

134

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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

183

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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

553

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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

1,126

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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

440

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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

810

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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

515

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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

708

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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

216

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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

934

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Refine Search

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

Assessing the accurate exchange-correlation functional in van der Waals TMD Materials AB2 (A = Nb, Ta and B = S, Se, Te)

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

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

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

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

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

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

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

Spin-Orbit Coupling corrections for the GFN-xTB method

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

26 results in Keywords: Spin-orbit Coupling