Hagen Neugebauer

ScholarGPS® ID: 75723573723807

Affiliation

University of Bonn, Bonn, Germany

Affiliation History

Field

Physical Sciences and Mathematics

Discipline

Chemistry

Top Specialties

Hydrogen Atom | Tight Binding

Metrics Summary

Publication Count

Predicted Citations

1,356

Predicted h-index

Ranking

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

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Dispersion-corrected r2SCAN based double-hybrid functionals (journal article) Wittmann, Lukas \| Neugebauer, Hagen \| Grimme, Stefan \| Bursch, Markus The Journal of Chemical Physics, volume 159, issue 22 (2023). 10.1063/5.0174988 Cited by (5) \| Cite \| Source
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT (journal article) Neugebauer, Hagen \| Pinski, Peter \| Grimme, Stefan \| Neese, Frank \| Bursch, Markus Journal of Chemical Theory and Computation, volume 19, issue 21, pages 7695-7703 (2023). 10.1021/acs.jctc.3c00896 Cited by (4) \| Cite \| Source
Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(CpN3 ) Complexes (journal article) Goel, Bhumika \| Neugebauer, Hagen \| VanderWeide, Andrew I. \| Sánchez, Práxedes \| Lalancette, Roger A. \| Grimme, Stefan \| Hansen, Andreas \| Prokopchuk, Demyan E. ACS Catalysis, volume 13, issue 20, pages 13650-13662 (2023). 10.1021/acscatal.3c02911 Cited by (1) \| Cite \| Source
High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods (journal article) Neugebauer, Hagen \| Bädorf, Benedikt \| Ehlert, Sebastian \| Hansen, Andreas \| Grimme, Stefan Journal of Computational Chemistry, volume 44, issue 27, pages 2120-2129 (2023). 10.1002/jcc.27185 Cited by (5) \| Cite \| Source
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC (journal article) Neugebauer, Hagen \| Vuong, Hung T. \| Weber, John L. \| Friesner, Richard A. \| Shee, James \| Hansen, Andreas Journal of Chemical Theory and Computation, volume 19, issue 18, pages 6208-6225 (2023). 10.1021/acs.jctc.3c00617 Cited by (10) \| Cite \| Source
Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn0 Metalloradical and Bimetallic Mn–I /MnI Adduct (journal article) Tresp, David S. \| Neugebauer, Hagen \| Grimme, Stefan \| Hansen, Andreas \| Prokopchuk, Demyan E. Organometallics, volume 41, issue 21, pages 3055-3063 (2022). 10.1021/acs.organomet.2c00463 Cited by (5) \| Cite \| Source
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50 (journal article) Bursch, Markus \| Neugebauer, Hagen \| Ehlert, Sebastian \| Grimme, Stefan The Journal of Chemical Physics, volume 156, issue 13 (2022). 10.1063/5.0086040 Cited by (38) \| Cite \| Source
Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts (journal article) Sánchez, Práxedes \| Goel, Bhumika \| Neugebauer, Hagen \| Lalancette, Roger A. \| Grimme, Stefan \| Hansen, Andreas \| Prokopchuk, Demyan E. Inorganic Chemistry, volume 60, issue 22, pages 17407-17413 (2021). 10.1021/acs.inorgchem.1c03142 Cited by (7) \| Cite \| Source
Hydrogen atom transfer rates from Tp-containing metal-hydrides to trityl radicals (journal article) Vibbert, Hunter B. \| Neugebauer, Hagen \| Norton, Jack R. \| Hansen, Andreas \| Bursch, Markus \| Grimme, Stefan Canadian Journal of Chemistry, volume 99, issue 2, pages 216-220 (2021). 10.1139/cjc-2020-0392 Cited by (5) \| Cite \| Source
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods (journal article) Neugebauer, Hagen \| Bohle, Fabian \| Bursch, Markus \| Hansen, Andreas \| Grimme, Stefan The Journal of Physical Chemistry A, volume 124, issue 35, pages 7166-7176 (2020). 10.1021/acs.jpca.0c05052 Cited by (57) \| Cite \| Source
Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods (journal article) Bursch, Markus \| Neugebauer, Hagen \| Grimme, Stefan Angewandte Chemie, volume 131, issue 32, pages 11195-11204 (2019). 10.1002/ange.201904021 Cited by (21) \| Cite \| Source
Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods (journal article) Bursch, Markus \| Neugebauer, Hagen \| Grimme, Stefan Angewandte Chemie International Edition, volume 58, issue 32, pages 11078-11087 (2019). 10.1002/anie.201904021 Cited by (75) \| Cite \| Source
A generally applicable atomic-charge dependent London dispersion correction (journal article) Caldeweyher, Eike \| Ehlert, Sebastian \| Hansen, Andreas \| Neugebauer, Hagen \| Spicher, Sebastian \| Bannwarth, Christoph \| Grimme, Stefan The Journal of Chemical Physics, volume 150, issue 15 (2019). 10.1063/1.5090222 Cited by (823) \| Cite \| Source
TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5 Ph5 )Cr(CO)3 H and a Trityl Radical (journal article) Gunasekara, Thilina \| Abramo, Graham P. \| Hansen, Andreas \| Neugebauer, Hagen \| Bursch, Markus \| Grimme, Stefan \| Norton, Jack R. Journal of the American Chemical Society, volume 141, issue 5, pages 1882-1886 (2019). 10.1021/jacs.8b12892 Cited by (24) \| Cite \| Source
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes (journal article) Bursch, Markus \| Caldeweyher, Eike \| Hansen, Andreas \| Neugebauer, Hagen \| Ehlert, Sebastian \| Grimme, Stefan Accounts of Chemical Research, volume 52, issue 1, pages 258-266 (2019). 10.1021/acs.accounts.8b00505 Cited by (117) \| Cite \| Source