Sigrid Doris Peyerimhoff (born 12 January 1937, in Rottweil) is a theoretical chemist and Emeritus Professor at the Institute of Physical and Theoretical Chemistry, University of Bonn, Germany.
Sigrid D. Peyerimhoff | |
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Alma mater | University of Gießen |
Awards | 1977 Medal of the International Academy of Quantum Molecular Science 1988 Gottfried Wilhelm Leibniz-Prize 1994 Cross of Merit of the Federal Republic of Germany 2007 Cothenius-Medaille of the Academy of Sciences Leopoldina 2008 Grand Cross of Merit of the Federal Republic of Germany 2011 Honorary doctor of the University of Ulm |
Scientific career | |
Institutions | University of Gießen, University of Chicago, University of Washington, Princeton University, University of Mainz, University of Bonn |
Doctoral advisor | Bernhard Kockel |
Doctoral students | Christel Marian, Stefan Grimme, Matthias Ernzerhof |
After completing her abitur , Peyerimhoff studied physics at the University of Gießen, completing her degree in 1961 and receiving her doctorate under supervision of Bernhard Kockel in 1963. [1] After researching at the University of Chicago, the University of Washington, and Princeton University, she returned to Germany and gained her habilitation at the University of Gießen in 1967. She became professor for theoretical chemistry at the University of Mainz in 1970, and at the University of Bonn in 1972.
Her contributions have been to the development of ab initio quantum chemical methods, in particular, multireference configuration interaction, and to their application in many fields of physics and chemistry. Particular emphasis has been given to electronically excited states, molecular spectra and photochemistry. Many studies are on atmospheric molecules and ions, their lifetimes in excited states and decomposition due to radiative and non-radiative processes, and on stability and spectra of clusters.
Some of her students became well known for their contribution to quantum chemistry, including Bernd Engels, Stefan Grimme, Bernd A. Hess, Christel Marian, Matthias Ernzerhoff and Bernd M. Nestmann.
During her career, she received several awards and memberships:
She is also a member of the International Academy of Quantum Molecular Science
She is the author of over 400 original articles in various international journals [5] and coauthor of Umweltstandards: Fakten und Bewertungsprobleme am Beispiel des Strahlenrisikos. Her history of computational chemistry in Germany is of particular note. [6] She edited Interactions in Molecules. [7]
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Spectroscopy is the field of study that measures and interprets electromagnetic spectra. In narrower contexts, spectroscopy is the precise study of color as generalized from visible light to all bands of the electromagnetic spectrum.
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Werner Kutzelnigg was a prominent Austrian-born theoretical chemist and professor in the Chemistry Faculty, Ruhr-Universität Bochum, Germany. Kutzelnigg was born in Vienna. His most significant contributions were in the following fields: relativistic quantum chemistry, coupled cluster methods, theoretical calculation of NMR chemical shifts, explicitly correlated wavefunctions. He was a member of the International Academy of Quantum Molecular Science.
The Gottfried Wilhelm Leibniz Prize, or Leibniz Prize, is awarded by the German Research Foundation to "exceptional scientists and academics for their outstanding achievements in the field of research". Since 1986, up to ten prizes have been awarded annually to individuals or research groups working at a research institution in Germany or at a German research institution abroad. It is considered the most important research award in Germany.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem.
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Hermann Hartmann was a German chemist and professor and researcher in physical and theoretical chemistry at the University of Frankfurt am Main. He contributed to all fields of physical chemistry and was instrumental in establishing theoretical chemistry by developing Ligand field theory (1947) and other quantum chemical models including the Hartmann Potential (1971). He also formulated a new perturbation theory (1970–1977) as part of his pioneering research towards a unified field theory of chemical bonding based on a non-linear Schrödinger equation (1980).
Walter Thiel was a German theoretical chemist. He was the president of the World Association of Theoretical and Computational Chemists (WATOC) from 2011.
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Bernd Michael Rode was an Austrian professor of chemistry at the University of Innsbruck and founder of the Austrian-South-East-Asian Academic University Network (ASEA-UNINET). Prof. Rode retired in 2011 but remained actively involved in teaching and research as well as in the thesis supervision.
Christel Maria Marian is a German chemist. She is a full professor and the director of the institute of theoretical and computational chemistry at the University of Düsseldorf.
Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.