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13 results in Authors: Yannick Franzke

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

194

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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

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants

Florian Bruder, Florian Weigend, Yannick J. Franzke

Version 3 posted 01 July 2024

250

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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

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

266

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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 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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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

704

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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

464

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Citations

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

118

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13 results in Yannick Franzke in Authors: Yannick Franzke

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

Application of the Adiabatic Connection Random Phase Approximation to Electron-Nucleus Hyperfine Coupling Constants

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

A Local Hybrid Exchange Functional Approximation from First Principles

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

Hyperfine Coupling Constants in Local Exact Two-Component Theory

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

Impact of the current density on paramagnetic NMR properties

13 results in Authors: Yannick Franzke