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Inorganic Chemistry

Working Paper

Synthesis and Structures of Stable Pt(II) and (IV) Alkylidenes: Evidence for π-Bonding and Relativistic Stabilization

Etienne A. LaPierre, Warren Piers, Jian-Bin Li, Chris Gendy

Version 1 posted 30 November 2018

647

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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

205

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Theoretical and Computational Chemistry

Working Paper

Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

Christof Holzer, Yannick J. Franzke

Version 2 posted 16 February 2024

273

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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

326

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1

Citations

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

62

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Theoretical and Computational Chemistry

Working Paper

Exact Two-Component Theory Becoming an Efficient Tool for NMR Shieldings and Shifts with Spin-Orbit Coupling

Yannick J. Franzke, Christof Holzer

Version 3 posted 25 August 2023

339

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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

296

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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

110

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1

Citations

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

355

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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

352

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16 results in relativistic effects in Keywords: relativistic effects

Synthesis and Structures of Stable Pt(II) and (IV) Alkylidenes: Evidence for π-Bonding and Relativistic Stabilization

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

Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

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

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

Exact Two-Component Theory Becoming an Efficient Tool for NMR Shieldings and Shifts with Spin-Orbit Coupling

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

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

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

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

16 results in Keywords: relativistic effects