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Hans-Joachim Werner

Hans-Joachim Werner

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Chemistry
Germany
2026

D-Index & Metrics

Chemistry

D-Index
118
Citations
72194
World Ranking
528
National Ranking
39

Physics

D-Index
118
Citations
72112
World Ranking
864
National Ranking
76

Research.com Recognitions

  • 2026 - Research.com Chemistry in Germany Leader Award
  • 2025 - Research.com Chemistry in Germany Leader Award
  • 2022 - Research.com Chemistry in Germany Leader Award

Overview

Hans-Joachim Werner is affiliated with the University of Stuttgart in Germany. Their research primarily spans the fields of Chemistry and Physics and Astronomy, with a notable emphasis on Atomic and Molecular Physics, and Optics. Their work also covers areas such as Spectroscopy, Materials Chemistry, Organic Chemistry, and Inorganic Chemistry.

The scientist's research topics include:

  • Advanced Chemical Physics Studies
  • Machine Learning in Materials Science
  • Spectroscopy and Quantum Chemical Studies
  • Spectroscopy and Laser Applications
  • Molecular Spectroscopy and Chirality
  • Synthesis and Properties of Aromatic Compounds
  • Advanced NMR Techniques and Applications

Hans-Joachim Werner has contributed to a range of recent publications, including:

  • "Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA," 2023, Journal of Chemical Theory and Computation
  • "Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12," 2021, Journal of Chemical Theory and Computation
  • "MCSCF Optimization Revisited. II. Combined First- and Second-Order Orbital Optimization for Large Molecules," 2020, The Journal of Chemical Physics
  • "Atoms and Molecules in Soft Confinement Potentials," 2020, Molecular Physics
  • "Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD," 2020, Journal of Chemical Theory and Computation

Their frequent co-authors are:

  • Peter J. Knowles
  • Qianli Ma
  • Andreas Hansen
  • David A. Kreplin
  • Andreas Heßelmann

Hans-Joachim Werner regularly publishes in a set of scientific journals, including:

  • The Journal of Chemical Physics
  • Journal of Chemical Theory and Computation
  • Molecular Physics
  • Physical Chemistry Chemical Physics
  • The Journal of Physical Chemistry A

Best Publications

  • An efficient internally contracted multiconfiguration–reference configuration interaction method

    Hans‐Joachim Werner;Peter J. Knowles

  • Molpro: a general-purpose quantum chemistry program package

    Hans-Joachim Werner;Peter James Knowles;Gerald Knizia;Frederick R. Manby

  • A second order multiconfiguration SCF procedure with optimum convergence

    Hans‐Joachim Werner;Peter J. Knowles

  • An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

    Peter J. Knowles;Hans-Joachim Werner

  • An efficient second-order MC SCF method for long configuration expansions

    Peter J. Knowles;Hans-Joachim Werner

  • Coupled cluster theory for high spin, open shell reference wave functions

    Peter J. Knowles;Claudia Hampel;Hans‐Joachim Werner

  • A simple and efficient CCSD(T)-F12 approximation.

    Thomas B. Adler;Gerald Knizia;Hans Joachim Werner

  • Simplified CCSD(T)-F12 methods: Theory and benchmarks

    Gerald Knizia;Thomas B. Adler;Hans Joachim Werner

  • A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods

    Claudia Hampel;Kirk A. Peterson;Hans-Joachim Werner

  • Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

    Kirk A. Peterson;Thomas B. Adler;Hans-Joachim Werner

  • Multireference perturbation theory for large restricted and selected active space reference wave functions

    Paolo Celani;Hans-Joachim Werner

  • Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions

    Andreas Berning;Marcus Schweizer;Hans-Joachim Werner;Peter J. Knowles

  • Local treatment of electron correlation in coupled cluster theory

    Claudia Hampel;Hans‐Joachim Werner

  • Combining long-range configuration interaction with short-range density functionals

    Thierry Leininger;Hermann Stoll;Hans-Joachim Werner;Andreas Savin

  • The Molpro quantum chemistry package.

    Hans-Joachim Werner;Peter J. Knowles;Frederick R. Manby;Joshua A. Black

  • Third-order multireference perturbation theory The CASPT3 method

    Hans-Joachim Werner

  • Low-order scaling local electron correlation methods. I. Linear scaling local MP2

    Martin Schütz;Georg Hetzer;Hans-Joachim Werner

  • Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

    Hans-Joachim Werner;Frederick R. Manby;Peter James Knowles

  • PNO-CI and PNO-CEPA studies of electron correlation effects

    Hans-Joachim Werner;Wilfried Meyer

  • Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)

    Martin Schütz;Hans-Joachim Werner

Frequent Co-Authors

Pavel Rosmus
Pavel Rosmus Gustave Eiffel University
Peter J. Knowles
Peter J. Knowles Cardiff University
Millard H. Alexander
Millard H. Alexander University of Maryland, College Park
Hermann Stoll
Hermann Stoll University of Stuttgart
Guntram Rauhut
Guntram Rauhut University of Stuttgart
Martin Schütz
Martin Schütz University of Erlangen-Nuremberg
Kirk A. Peterson
Kirk A. Peterson Washington State University
Luis Bañares
Luis Bañares Complutense University of Madrid
Peter Botschwina
Peter Botschwina University of Göttingen
Nadia Balucani
Nadia Balucani University of Perugia

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