World's Best Scientists 2026 revealed!
Award Badge
Chemistry
Germany
2026

D-Index & Metrics

Chemistry

D-Index
100
Citations
36420
World Ranking
1278
National Ranking
99

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

Jürgen Gauss is affiliated with Johannes Gutenberg University of Mainz in Germany. Their research is primarily focused on fields intersecting physics and chemistry, with an emphasis on atomic and molecular physics and advanced chemical physics studies.

Their work spans several subfields, including atomic and molecular physics and optics, spectroscopy, organic chemistry, inorganic chemistry, and catalysis. This reflects a broad scientific scope that incorporates both theoretical and applied aspects of chemistry and physics.

The main topics covered in their research include:

  • Advanced Chemical Physics Studies
  • Advanced NMR Techniques and Applications
  • Molecular Spectroscopy and Structure
  • Spectroscopy and Quantum Chemical Studies
  • Atomic and Molecular Physics
  • Atmospheric Ozone and Climate
  • Quantum, superfluid, helium dynamics

Jürgen Gauss has contributed to various high-impact scientific journals and repositories. Their frequent publication venues are:

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

A selection of their recent papers includes the following titles:

  • "Coupled-cluster techniques for computational chemistry: The CFOUR program package," 2020, The Journal of Chemical Physics
  • "The Ground State Electronic Energy of Benzene," 2020, The Journal of Physical Chemistry Letters
  • "The Grignard Reaction - Unraveling a Chemical Puzzle," 2020, Journal of the American Chemical Society
  • "Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles," 2020, Angewandte Chemie International Edition
  • "DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings," 2021, The Journal of Chemical Physics

Collaboration plays an important role in Jürgen Gauss's research. Their frequent coauthors include:

  • Filippo Lipparini
  • Tommaso Nottoli
  • Stella Stopkowicz
  • Thomas Salomon
  • Stephan Śchlemmer

Best Publications

  • Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

    John D. Watts;Jürgen Gauss;Rodney J. Bartlett

  • Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

    Jürgen Gauss

  • HEAT: High accuracy extrapolated ab initio thermochemistry.

    Attila Tajti;Péter G. Szalay;Péter G. Szalay;Attila G. Császár;Mihály Kállay

  • Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method

    John F. Stanton;Jürgen Gauss

  • The ACES II program system

    John F. Stanton;Jürgen Gauss;John D. Watts;Walter J. Lauderdale

  • Coupled-cluster techniques for computational chemistry: The CFOUR program package

    Devin A. Matthews;Lan Cheng;Michael E. Harding;Filippo Lipparini

  • Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

    Jürgen Gauss

  • W3 theory: robust computational thermochemistry in the kJ/mol accuracy range.

    A. Daniel Boese;Mikhal Oren;Onur Atasoylu;Jan M. L. Martin

  • High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

    Michael E. Harding;Juana Vázquez;Branko Ruscic;Angela K. Wilson

  • Coupled-cluster methods including noniterative corrections for quadruple excitations

    Yannick J. Bomble;John F. Stanton;Mihály Kállay;Jürgen Gauss

  • Approximate treatment of higher excitations in coupled-cluster theory.

    Mihály Kállay;Jürgen Gauss

  • Analytic CCSD(T) second derivatives

    Jürgen Gauss;John F. Stanton

  • Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants

    Jürgen Gauss;Jürgen Gauss;John F. Stanton

  • The prediction of molecular equilibrium structures by the standard electronic wave functions

    Trygve Helgaker;Jürgen Gauss;Poul Jørgensen;Jeppe Olsen

  • Calculation of spin-current densities using gauge-including atomic orbitals

    Stefan Taubert;Dage Sundholm;Jonas Jusélius

  • The accurate determination of molecular equilibrium structures

    Keld L. Bak;Jürgen Gauss;Poul Jørgensen;Jeppe Olsen

  • High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

    Yannick J. Bomble;Juana Vázquez;Mihály Kállay;Christine Michauk

  • Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.

    Mihály Kállay;Jürgen Gauss

  • Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

    John D. Watts;Jürgen Gauss;Rodney J. Bartlett

  • The equilibrium structure and fundamental vibrational frequencies of dioxirane

    John F. Stanton;Courtney L. Lopreore;Jürgen Gauss

Frequent Co-Authors

John F. Stanton
John F. Stanton University of Florida
Cristina Puzzarini
Cristina Puzzarini University of Bologna
Dieter Cremer
Dieter Cremer Southern Methodist University
Poul Jørgensen
Poul Jørgensen Aarhus University
Stephan Schlemmer
Stephan Schlemmer University of Cologne
Péter G. Szalay
Péter G. Szalay Eötvös Loránd University
Rodney J. Bartlett
Rodney J. Bartlett University of Florida
Ove Christiansen
Ove Christiansen Aarhus University
Trygve Helgaker
Trygve Helgaker University of Oslo
Michael C. McCarthy
Michael C. McCarthy Harvard University

If you think any of the details on this page are incorrect, let us know.

Report an issue

We appreciate your kind effort to assist us to improve this page, it would be helpful providing us with as much detail as possible in the text box below:

Related Online Degrees & Career Pathways

For students interested in Chemistry and its applications in justice and law enforcement, several specialized online programs offer excellent pathways. Exploring the best online colleges for forensic science can provide a strong foundation in applying chemical principles to crime scene investigation and evidence analysis.

Those looking to merge scientific knowledge with psychological insights might consider pursuing a masters in forensic psychology online. This degree bridges chemistry, biology, and behavioral science, opening doors to critical roles in criminal profiling and case consulting.

Diving into career options, forensic science careers are diverse and growing, ranging from toxicology labs to legal consultation. Professionals with a chemistry background often find themselves in demand for analytical and investigative positions.

Cost is a significant consideration when choosing online programs. Understanding criminal justice degree tuition and associated fees helps prospective students budget effectively and select affordable, accredited programs that fit their ambitions.

Best Scientists Citing Jürgen Gauss

Trending Scientists