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7 results in Authors: Hagen Neugebauer

Organometallic Chemistry

Working Paper

Electronic Effects of Aminoindenyl ligands Coordinated to Manganese: Structures and Properties of a Mn(0) Metalloradical and Bimetallic Mn(-I)/Mn(I) Adduct

David Tresp, Hagen Neugebauer, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version 2 posted 18 October 2022

305

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Theoretical and Computational Chemistry

Working Paper

Dispersion Corrected r2SCAN Based Global Hybrid Functionals: r2SCANh, r2SCAN0, and r2SCAN50

Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, Stefan Grimme

Version 2 posted 21 January 2022

799

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Theoretical and Computational Chemistry

Working Paper

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

Hagen Neugebauer, Peter Pinski, Stefan Grimme, Frank Neese, Markus Bursch

Version 1 posted 16 August 2023

348

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Theoretical and Computational Chemistry

Working Paper

Dispersion-corrected r²SCAN based double-hybrid functionals

Lukas Wittmann, Hagen Neugebauer, Stefan Grimme, Markus Bursch

Version 1 posted 05 September 2023

312

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Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,152

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Citations

Catalysis

Working Paper

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Bhumika Goel, Hagen Neugebauer, Andrew VanderWeide, Práxedes Sánchez, Roger Lalancette, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version 2 posted 28 June 2023

156

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Theoretical and Computational Chemistry

Working Paper

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Version 2 posted 17 August 2023

598

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7 results in Hagen Neugebauer in Authors: Hagen Neugebauer

Electronic Effects of Aminoindenyl ligands Coordinated to Manganese: Structures and Properties of a Mn(0) Metalloradical and Bimetallic Mn(-I)/Mn(I) Adduct

Dispersion Corrected r2SCAN Based Global Hybrid Functionals: r2SCANh, r2SCAN0, and r2SCAN50

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

Dispersion-corrected r²SCAN based double-hybrid functionals

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

7 results in Authors: Hagen Neugebauer