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Theoretical and Computational Chemistry

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local hybrid functionals

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5 results in Keywords: local hybrid functionals

Theoretical and Computational Chemistry

Current density functional framework for spin–orbit coupling

Christof Holzer, Yannick J. Franzke, Ansgar Pausch

Version 2 posted 02 September 2022

302

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Theoretical and Computational Chemistry

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

191

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Theoretical and Computational Chemistry

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

118

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Theoretical and Computational Chemistry

Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals

Robin Grotjahn, Justin Purnomo, Dayun Jin, Nicolas Lutfi, Filipp Furche

Version 2 posted 03 May 2024

203

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Theoretical and Computational Chemistry

Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder

Version 1 posted 27 March 2023

263

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1

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