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Theoretical and Computational Chemistry

Working Paper

Hyperfine Coupling Constants in Local Exact Two-Component Theory

Yannick J. Franzke, Jason M. Yu

Version 2 posted 15 November 2021

756

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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

215

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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

126

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1

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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

376

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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

71

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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

296

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Theoretical and Computational Chemistry

Working Paper

Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

Yuriy Demidov, Alexander Shalaevsky, Alexander Oleynichenko, Alexander Rusakov

Version 3 posted 25 July 2024

316

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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

225

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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

365

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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

652

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Refine Search

16 results in Relativistic effects in Keywords: Relativistic effects

Hyperfine Coupling Constants in Local Exact Two-Component 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

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

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

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

Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

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

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

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

16 results in Keywords: Relativistic effects