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Christof Hättig

Christof Hättig

D-Index & Metrics

Chemistry

D-Index
69
Citations
23972
World Ranking
6083
National Ranking
443

Overview

Christof Hättig is affiliated with Ruhr University Bochum in Germany. Their research spans the fields of Chemistry and Physics and Astronomy, with a substantial publication record covering various subfields within these disciplines.

The primary areas of study for Christof Hättig include Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Materials Chemistry, Organic Chemistry, and Catalysis.

Their main research topics comprise Photochemistry and Electron Transfer Studies, Spectroscopy and Quantum Chemical Studies, Advanced Chemical Physics Studies, Free Radicals and Antioxidants, Catalytic Processes in Materials Science, Catalysis and Oxidation Reactions, and Molecular Junctions and Nanostructures.

Christof Hättig has published extensively in several scientific journals and platforms, with notable frequent venues including:

  • Zenodo (CERN European Organization for Nuclear Research)
  • Physical Chemistry Chemical Physics
  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry A
  • The Journal of Chemical Physics

Recent significant papers authored or co-authored by Christof Hättig are:

  • "TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations" (2020), The Journal of Chemical Physics
  • "TURBOMOLE: Today and Tomorrow" (2023), Journal of Chemical Theory and Computation
  • "Formic Acid-Assisted Selective Hydrogenolysis of 5-Hydroxymethylfurfural to 2,5-Dimethylfuran over Bifunctional Pd Nanoparticles Supported on N-Doped Mesoporous Carbon" (2020), Angewandte Chemie International Edition
  • "Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials" (2020), Journal of Chemical Theory and Computation
  • "How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT" (2021), The Journal of Physical Chemistry C

The scientist frequently collaborates with other researchers, including:

  • Niklas Sülzner
  • Sonia Coriani
  • Gunnar Alexander Schmitz
  • Rochus Schmid
  • Julia Haberhauer

Best Publications

  • Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

    Florian Weigend;Andreas Köhn;Christof Hättig

  • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

    Christof Hättig;Florian Weigend

  • The Dalton quantum chemistry program system

    Kestutis Aidas;Celestino Angeli;Keld L. Bak;Vebjørn Bakken

  • Turbomole

    Filipp Furche;Reinhart Ahlrichs;Christof Hättig;Wim Klopper

  • TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

    Sree Ganesh Balasubramani;Guo P. Chen;Sonia Coriani;Michael Diedenhofen

  • Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

    Arnim Hellweg;Christof Hättig;Sebastian Höfener;Wim Klopper

  • Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr

    Christof Hättig

  • Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy

    Ove Christiansen;Poul Jørgensen;Christof Hättig

  • Explicitly correlated electrons in molecules.

    Christof Hättig;Wim Klopper;Andreas Köhn;David P. Tew

  • Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation

    Christof Hättig

  • Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)

    Christof Hättig

  • Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation

    Christof Hättig;Andreas Köhn

  • Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation

    Andreas Köhn;Christof Hättig

  • Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

    Arnim Hellweg;Sarah A. Grün;Christof Hättig

  • Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

    Christof Hättig;David P. Tew;Andreas Köhn

  • Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes.

    Andrzej L. Sobolewski;Wolfgang Domcke;C. Hättig

  • Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets

    David P. Tew;Wim Klopper;Christian Neiss;Christof Hättig

  • Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation

    Christof Hättig;Arnim Hellweg;Andreas Köhn

  • Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

    Heike Fliegl;Andreas Köhn;Christof Hättig;Reinhart Ahlrichs

  • Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

    Nina O. C. Winter;Nora K. Graf;Samuel Leutwyler;Christof Hättig

Frequent Co-Authors

Poul Jørgensen
Poul Jørgensen Aarhus University
Sonia Coriani
Sonia Coriani Technical University of Denmark
Wim Klopper
Wim Klopper Karlsruhe Institute of Technology
Ove Christiansen
Ove Christiansen Aarhus University
David P. Tew
David P. Tew University of Oxford
Poul Jo
Poul Jo Aarhus University
Henrik Koch
Henrik Koch Scuola Normale Superiore di Pisa
János G. Ángyán
János G. Ángyán University of Lorraine
Martin Muhler
Martin Muhler Ruhr University Bochum
Georg Jansen
Georg Jansen University of Duisburg-Essen

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