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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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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

125

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1

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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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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

315

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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

375

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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

349

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance

Yannick J. Franzke, Jason M. Yu

Version 1 posted 22 November 2021

486

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1

Citations

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

317

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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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Refine Search

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

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

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

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

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

Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance

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

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

16 results in Keywords: relativistic effects