Hagen Neugebauer - Publications, H-index & Citations

Hagen Neugebauer

faccts gmbh

11H指数

51论文数

2.4K被引数

收录论文 14

发表时间

ORCA Meets Python─The ORCA Python Interface OPI ORCA 逢 Python─ORCA Python 接口 OPI

Journal of Chemical Theory and Computation

IF5.5

2026-03-26

OAAI

Tim Tetenberg; Hagen Neugebauer; Christoph Plett; Nakul Santhosh; Markus Bursch; Christoph Riplinger

Antimony and Bismuth Complexes as Visible Light Photosensitizers in Catalytic Oxidation Reactions 锑和铋配合物作为催化氧化反应中的可见光光敏剂

Inorganic Chemistry

IF4.7

2025-07-24

PREAI

André Korzun; Morgan J. McKee; Hagen Neugebauer; Ori Green; Gregor Schnakenburg; Stefan Grimme; Nikolay Kornienko; Alessandro Bismuto

Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(-I) Dianion

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2024-07-08

PREAI

Karagiannis, Ageliki; Neugebauer, Hagen; Lalancette, Roger A.; Grimme, Stefan; Hansen, Andreas; Prokopchuk, Demyan E.

Dispersion-corrected r2SCAN based double-hybrid functionals

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-12-08

OAAI

Wittmann, Lukas; Neugebauer, Hagen; Grimme, Stefan; Bursch, Markus

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-10-20

OAAI

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

Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(CpN3) Complexes

ACS CATALYSIS

IF13.1

2023-10-09

OAAI

Goel, Bhumika; Neugebauer, Hagen; Vanderweide, Andrew I.; Sanchez, Praxedes; Lalancette, Roger A.; Grimme, Stefan; Hansen, Andreas; Prokopchuk, Demyan E.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-09-01

OAAI

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

High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods 用自旋极化扩展紧密结合方法高通量筛选过渡金属配合物的自旋态

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2023-07-04

OAAI

Neugebauer, Hagen; Badorf, Benedikt; Ehlert, Sebastian; Hansen, Andreas; Grimme, Stefan

Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-04-04

PREAI

Bursch, Markus; Neugebauer, Hagen; Ehlert, Sebastian; Grimme, Stefan

Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts

INORGANIC CHEMISTRY

IF4.7

2021-11-04

PREAI

Sanchez, Praxedes; Goel, Bhumika; Neugebauer, Hagen; Lalancette, Roger A.; Grimme, Stefan; Hansen, Andreas; Prokopchuk, Demyan E.

Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods 用扩展的紧密结合方法优化大型过渡金属配合物的结构

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2019-07-08

PREAI

Bursch, Markus; Neugebauer, Hagen; Grimme, Stefan

A generally applicable atomic-charge dependent London dispersion correction 一种普遍适用的原子电荷相关伦敦色散校正

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-04-19

1.0K

OAAI

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

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2019-01-22

PREAI

Gunasekara, Thilina; Abramo, Graham P.; Hansen, Andreas; Neugebauer, Hagen; Bursch, Markus; Grimme, Stefan; Norton, Jack R.

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

ACCOUNTS OF CHEMICAL RESEARCH

IF17.7

2018-12-26

124

PREAI

Bursch, Markus; Caldeweyher, Eike; Hansen, Andreas; Neugebauer, Hagen; Ehlert, Sebastian; Grimme, Stefan

研究方向