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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

322

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1

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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

296

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1

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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

220

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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

178

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Inorganic Chemistry

Working Paper

Comments on “Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?”

Benjamin Peerless, Andreas Schmidt, Yannick J. Franzke, Stefanie Dehnen

Version 2 posted 27 February 2024

345

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Theoretical and Computational Chemistry

Working Paper

Impact of the current density on paramagnetic NMR properties

Yannick J. Franzke, Christof Holzer

Version 1 posted 17 June 2022

107

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Theoretical and Computational Chemistry

Working Paper

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

234

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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

429

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1

Citations

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

602

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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

149

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13 results in Yannick Franzke in Authors: Yannick Franzke

Current density functional framework for spin–orbit coupling

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

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

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

Comments on “Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?”

Impact of the current density on paramagnetic NMR properties

A Local Hybrid Exchange Functional Approximation from First Principles

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

Hyperfine Coupling Constants in Local Exact Two-Component Theory

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

13 results in Authors: Yannick Franzke