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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

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

Yannick J. Franzke

Version 1 posted 08 December 2022

162

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Theoretical and Computational Chemistry

Working Paper

Theoretical Photoelectron Spectroscopy of Quadruple-Bonded Dimolybdenum(II) and Ditungsten(II) Paddlewheel Complexes: Performance of Common Density Functional Theory Methods

Abhik Ghosh, Jeanet Conradie

Version 1 posted 05 January 2024

77

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1

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Theoretical and Computational Chemistry

Working Paper

Zero-Field Splitting Parameters within Exact Two-Component Theory and Modern Density Functional Theory Using Seminumerical Integration

Florian Bruder, Yannick J. Franzke, Christof Holzer, Florian Weigend

Version 2 posted 11 September 2023

116

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Theoretical and Computational Chemistry

Working Paper

Paramagnetic NMR Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Yannick J. Franzke, Florian Bruder, Sebastian Gillhuber, Christof Holzer, Florian Weigend

Version 2 posted 26 October 2023

180

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Theoretical and Computational Chemistry

Working Paper

Comment on “Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3”

Alexander Rusakov

Version 1 posted 14 August 2023

42

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Theoretical and Computational Chemistry

Working Paper

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal Effects

Mateus A. Gonçalves, Gustavo A. Andolpho, Elaine F. F. da Cunha, Teodorico C. Ramalho

Version 1 posted 27 October 2022

95

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Theoretical and Computational Chemistry

Working Paper

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Soumi Haldar, Kaushik Talukdar, Malaya K Nayak, Sourav Pal

Version 1 posted 03 December 2020

323

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Theoretical and Computational Chemistry

Working Paper

Current density functional framework for spin–orbit coupling

Christof Holzer, Yannick J. Franzke, Ansgar Pausch

Version 2 posted 02 September 2022

302

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Materials Chemistry

Working Paper

Superconductivity in bismuth pyrochlore lattice compounds RbBi2 and CsBi2: the role of relativistic effects

Sylwia Gutowska, Bartłomiej Wiendlocha, Tomasz Klimczuk, Michał Winiarski

Version 1 posted 19 September 2022

313

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15 results in relativistic effects in Keywords: relativistic effects

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

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

Theoretical Photoelectron Spectroscopy of Quadruple-Bonded Dimolybdenum(II) and Ditungsten(II) Paddlewheel Complexes: Performance of Common Density Functional Theory Methods

Zero-Field Splitting Parameters within Exact Two-Component Theory and Modern Density Functional Theory Using Seminumerical Integration

Paramagnetic NMR Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Comment on “Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3”

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal Effects

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Current density functional framework for spin–orbit coupling

Superconductivity in bismuth pyrochlore lattice compounds RbBi2 and CsBi2: the role of relativistic effects

15 results in Keywords: relativistic effects