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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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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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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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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

376

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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

182

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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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Catalysis

Working Paper

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

Xiaorong Zhu, Yu Wang, Yu Jing, Thomas Heine, Yafei Li

Version 1 posted 01 April 2020

467

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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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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

237

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Refine Search

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

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

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

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

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

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

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

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

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

23 results in Keywords: Spin-orbit coupling