Short CV/Education and training

  • 1956 – 1963
    Studied physics at the University of Giessen, Germany

  • 1961
    Diplom degree in physics (experimental physics)

  • 1963
    Doctor of Natural Science (Dr. rer. nat.) in theoretical physics

  • 1963 – 1966
    Research associate at the University of Chicago, the University of Washington (Seattle) and Princeton University, USA

  • 1967
    Habilitation (postdoctoral qualification) in theoretical physics at the University of Giessen

  • 1967 – 1969
    Lecturer in Giessen

  • 1970 – 1972
    Academic councillor and professor (theoretical chemistry ) at the University of Mainz, Germany

  • Since 1972
    Full professor of theoretical chemistry, University of Bonn, Germany

  • Since 1972
    Numerous longer research stays abroad (University of Nebraska, USA, University of California/Berkeley, USA, Inst. Molecular Science/Okazaki, Japan, University of New Brunswick/Fredericton, Canada)

  • Since 2002
    Professor emeritus, University of Bonn

Selected publications

  • Peyerimhoff, S.D.: Interaction in Molecules: Electronic and Steric Effects. Weinheim: Wiley-VCH Verlag GmbH&Co 2003.

  • Löb, H., Peyerimhoff, S.D.: Winkelverteilung der Wasserstoff- und Argon-Ionen aus einer Hochfrequenzionenquelle. In: Z. Naturforschung 16a, 1961. S. 621-624.

  • Peyerimhoff, S.D.: Hartree-Fock-Roothaan wavefunctions, potential curves, and charge-density contours for the HeH+ (X1Σ+) and NeH+ (X1Σ+) molecule ions. In: J. Chem. Phys. 43, 1965. S. 998-1010.

  • Buenker, R.J., Peyerimhoff, S.D.: Molecular geometry and the Mulliken-Walsh MO model; an ab initio study. In: Chem. Rev. 74, 1974. S. 127-188.

  • Buenker, R.J., Peyerimhoff, S.D., Butscher, W.: Applicability of the multi-reference double-excitation (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques. In: Mol. Phys. 35, 1978. S. 771-791.

  • Böhmer, H.-U., Peyerimhoff, S.D.: Stability and structure of singly-charged xenon-argon clusters [Xe1Arn-1]+, n=3-27. A Monte-Carlo-simulation. In: Z. Phys. D – Atoms, Molecules and Clusters 8, 1988. S. 91-101.

  • Peyerimhoff, S.D.: Spectroscopy: Computational Methods. In: Schleyer, P. et al.: The Encyclopedia of Computational Chemistry, John Wiley & Sons, Chichester Vol. 4, 1998. S. 2646-2664.

  • Grimme, S., Peyerimhoff, S.D.: Theoretical study of circular dichroism spectra in the vacuum ultrviolet. Contribution to the volume on "The Role of Rydberg States in Spectroscopy and Photochemistry. Low and High Rydberg States" (ed. C. Sándorfy) of the book series "Understanding Chemical Reactivity" (ed. P. G. Mezey) Vol. 20 (1999), S. 93-119, Kluver Academic Publishers.

  • Peyerimhoff, S.D.: The development of computaional chemistry in Germany. In: Reviews in Computational Chemistry Vol. 18, 2002. S. 257-291 (eds. K. B. Lipkowitz and D. B. Boyd), Wiley-VCH.

  • Schnell, M., Mühlhäuser, M., Peyerimhoff, S.D.: Can the methoxyradical CH3O act as sink for Cl and ClO in the atmosphere? In: J. Phys. Chem. A 108, 2004. S. 1298-1304.

  • Schalley, C.A. et al.: Theory and experiment in concert: Templated sythesis of amide rotaxanes, catenanes and knots. In: Chem. Eur. J. 10, 2004. S. 4777-4798.

Selected projects

Main research areas:

  • Theoretical chemistry. Development and application of quantum chemical methods for the study of molecular properties and chemical reactions.

  • Close to 500 original publications in scientific journals.

Membership in scientific bodies/juries

Former and current work in various advisory boards and committees:

  • Scientific advisory board, Institute of Advanced Studies, Berlin

  • State Research Council, Baden-Württemberg

  • Scientific and Executive Board of the Society of German Scientists and Physicians (GDNÄ)

  • Steering Committee German Bunsen Society for Physical Chemistry

  • Scientific Advisory Board of the Max Planck Institute (MPI) for Quantum Optics

  • Scientific Advisory Board of the MPI for the Physics of Complex Systems

  • Refereeing Board NATO Advanced Study Institute

  • Computer Science Committee of the German Science Foundation

  • Molecular Physics Board of the European Physical Society

  • Selection committee of the Alexander von Humboldt Foundation

  • Selection committee for the Gottfried-Wilhelm Leibniz Program at the German Science Foundation (DFG)

  • Selection Committee of the Otto-Hahn Prize for Chemistry and Physics, City of Frankfurt

  • Student Advisor at the Cusanuswerk (Catholic organisation for the promotion of young talent)

  • Supervisory board of the Hahn Meitner Institute Berlin (HMI)

  • Advisory Board, Lise Meitner Minerva Centre for Computational Quantum Chemistry, Israel

  • Committee for Science and Culture of the German Bishop’s Conference

  • Scientific advisory board of the Gottlieb Daimler and Karl Benz Foundation

  • University Board (Universitätsrat), University of Ulm

  • Supervisory board of the Jülich Research Centre

  • Evaluation committee of the Consiglio Nazionale delle Ricerche, Italy

  • Former and current member of the editorial boards of numerous journals: Chemical Physics Letters, International Journal of Quantum Chemistry, J. Molecular Science (China), Molecular Physics, Advances in Quantum Chemistry, Zeitschrift für Physik, Physics Reports

  • President of the International Academy of Quantum Molecular Science, 2007 – 2009

  • Vice president of the International Academy of Quantum Molecular Science, 1997 – 2003

  • Vice president of the German Science Foundation, 1990 – 1996

  • Senate of the Faculty of Mathematics and Natural Sciences, University of Bonn, 1988 – 1990

  • Chair of the advisory board for Molecular Physics of the German Physical Society, 1979 – 1982

  • Chair of the Senate Commission for Computer Science, University of Bonn, 1977 – 1984

  • Dean of the Faculty of Mathematics and Natural Sciences, University of Bonn, 1975 – 1976

  • Chair of the Cheminstry Department, University of Bonn, 1973 – 1974 and 1989/1990

Soft Skills/Other activities and achievements

Additional interests

  • Music, sailing, skiing


You can only see the contact information of the academics in the database if you are a registered user of AcademiaNet.
Please register here


  1. Read what our members say about AcademiaNet.

Follow us

No more excuses!

  1. Please download the brochure "No more excuses" and read more about female experts in Europe, and about AcademiaNet.

Similar profiles

  1. Dr. Chantal Abergel

    Biological and related sciences, Physical sciences, Environmental virology, Molecular and structural biology, biochemistry

  2. Prof. Dr. Monika Aidelsburger

    Physical sciences, Quantum simulation, Ultracold atoms

  3. Dr. Libertat Abad Muñoz

    Physical sciences, Physical Sciences and Technology

  4. Prof. Ana Akrap

    Physical sciences, Experimental condensed matter physics

Academia Net