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Johannes Neugebauer

Johannes Neugebauer

D-Index & Metrics

Chemistry

D-Index
57
Citations
9777
World Ranking
11299
National Ranking
823

Overview

Johannes Neugebauer is affiliated with the University of Münster in Germany. Their research spans several fields within physics and chemistry, focusing particularly on atomic and molecular physics and optics, materials chemistry, physical and theoretical chemistry, organic chemistry, and surgery.

The main research topics covered by Neugebauer include:

  • Spectroscopy and Quantum Chemical Studies
  • Advanced Chemical Physics Studies
  • Photochemistry and Electron Transfer Studies
  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Molecular Junctions and Nanostructures
  • Catalysis and Oxidation Reactions

Neugebauer has contributed to several recent papers, notable examples being:

  • Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis, 2023, Nature
  • Design of Ru(II)-NHC-Diamine Precatalysts Directed by Ligand Cooperation: Applications and Mechanistic Investigations for Asymmetric Hydrogenation, 2020, Journal of the American Chemical Society
  • The Amsterdam Modeling Suite, 2025, The Journal of Chemical Physics
  • Subsystem density-functional theory (update), 2024, Wiley Interdisciplinary Reviews Computational Molecular Science
  • Analysis of environment response effects on excitation energies within subsystem-based time-dependent density-functional theory, 2020, International Journal of Quantum Chemistry

The frequent co-authors collaborating with Neugebauer include:

  • Johannes Tölle
  • Niklas Niemeyer
  • Christian Mück-Lichtenfeld
  • Anja Massolle
  • Patrick Eschenbach

Publications by Neugebauer are often found in the following venues:

  • The Cambridge Structural Database
  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • Journal of Clinical Medicine
  • Physical Chemistry Chemical Physics

Best Publications

  • Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene

    Johannes Neugebauer;Markus Reiher;Carsten Kind;Bernd A. Hess

  • Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

    Johannes Neugebauer;Bernd A. Hess

  • Subsystem density-functional theory

    Christoph R. Jacob;Johannes Neugebauer

  • Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

    Johannes Neugebauer

  • The merits of the frozen-density embedding scheme to model solvatochromic shifts

    Johannes Neugebauer;Manuel J. Louwerse;Evert J. Baerends;Tomasz Adam Wesolowski

  • Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds.

    Samuel Fux;Christoph R. Jacob;Johannes Neugebauer;Lucas Visscher

  • Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

    Johannes Neugebauer;Oleg Gritsenko;Evert Jan Baerends

  • A flexible implementation of frozen-density embedding for use in multilevel simulations.

    Christoph R. Jacob;Johannes Neugebauer;Lucas Visscher

  • Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

    Johannes Neugebauer

  • An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151.

    Johannes Neugebauer;Christoph R. Jacob;Tomasz Adam Wesolowski;Evert Jan Baerends

  • A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

    Markus Reiher;Johannes Neugebauer

  • Photocatalytic E → Z Isomerization of Polarized Alkenes Inspired by the Visual Cycle: Mechanistic Dichotomy and Origin of Selectivity

    Jan B. Metternich;Denis G. Artiukhin;Mareike C. Holland;Maximilian von Bremen-Kühne

  • Decarboxylative Polymerization of 2,6-Naphthalenedicarboxylic Acid at Surfaces

    Hong-Ying Gao;Philipp Alexander Held;Marek Knor;Christian Mück-Lichtenfeld

  • Quantum Chemical Description of Absorption Properties and Excited‐State Processes in Photosynthetic Systems

    Carolin König;Johannes Neugebauer

  • Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

    Johannes Neugebauer

  • Subsystem-based theoretical spectroscopy of biomolecules and biomolecular assemblies.

    Johannes Neugebauer

  • Properties of WAu12

    Jochen Autschbach;Bernd A. Hess;Mikael P. Johansson;Johannes Neugebauer

  • A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

    Johannes Neugebauer;Carles Curutchet;Aurora Muñoz-Losa;Benedetta Mennucci

  • Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2

    Johannes Neugebauer;Evert Jan Baerends;Marcel Nooijen

  • Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins.

    Maria Schlangen;Johannes Neugebauer;Markus Reiher;Detlef Schröder

  • Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory.

    Johannes Neugebauer;Bernd A. Hess

Frequent Co-Authors

Markus Reiher
Markus Reiher ETH Zurich
Armido Studer
Armido Studer University of Münster
Christoph R. Jacob
Christoph R. Jacob Technische Universität Braunschweig
Hellmut Eckert
Hellmut Eckert Universidade de São Paulo
Lucas Visscher
Lucas Visscher Vrije Universiteit Amsterdam
Evert Jan Baerends
Evert Jan Baerends Vrije Universiteit Amsterdam
Constantin G. Daniliuc
Constantin G. Daniliuc University of Münster
Harald Fuchs
Harald Fuchs University of Münster
Christian Mück-Lichtenfeld
Christian Mück-Lichtenfeld University of Münster
Rainer Pöttgen
Rainer Pöttgen University of Münster

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