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6 results in Keywords: local hybrid functionals

Theoretical and Computational Chemistry

Working Paper

Combining Real-Space and Local Range Separation – The MH24 Locally Range-Separated Local Hybrid Functional

Toni M. Maier

Version 1 posted 15 July 2024

101

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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

345

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Citations

Theoretical and Computational Chemistry

Working Paper

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

Toni M. Maier

Version 1 posted 27 March 2023

325

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Citations

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

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

318

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6 results in local hybrid functionals in Keywords: local hybrid functionals

Combining Real-Space and Local Range Separation – The MH24 Locally Range-Separated Local Hybrid Functional

Current density functional framework for spin–orbit coupling

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

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

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

6 results in Keywords: local hybrid functionals