Walter Thiel (chemist)
Encyclopedia
Germans
The Germans are a Germanic ethnic group native to Central Europe. The English term Germans has referred to the German-speaking population of the Holy Roman Empire since the Late Middle Ages....
theoretical chemist
Chemist
A chemist is a scientist trained in the study of chemistry. Chemists study the composition of matter and its properties such as density and acidity. Chemists carefully describe the properties they study in terms of quantities, with detail on the level of molecules and their component atoms...
.
Academic career
Walter Thiel studied chemistryChemistry
Chemistry is the science of matter, especially its chemical reactions, but also its composition, structure and properties. Chemistry is concerned with atoms and their interactions with other atoms, and particularly with the properties of chemical bonds....
at the University of Marburg (West Germany) from 1966 to 1971, where he subsequently obtained his doctorate with A. Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin
University of Texas at Austin
The University of Texas at Austin is a state research university located in Austin, Texas, USA, and is the flagship institution of the The University of Texas System. Founded in 1883, its campus is located approximately from the Texas State Capitol in Austin...
with M. J. S. Dewar (1973–1975), he obtained his habilitation
Habilitation
Habilitation is the highest academic qualification a scholar can achieve by his or her own pursuit in several European and Asian countries. Earned after obtaining a research doctorate, such as a PhD, habilitation requires the candidate to write a professorial thesis based on independent...
from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal
University of Wuppertal
The University of Wuppertal is a German scientific institution, located in Wuppertal, North Rhine-Westphalia.The university, the full German name of which is Bergische Universität Wuppertal , was formed in 1972 and is located in the city of Wuppertal, within the state of North Rhine-Westphalia,...
(West Germany) in 1983 and Professor of Chemistry at the University of Zurich
University of Zurich
The University of Zurich , located in the city of Zurich, is the largest university in Switzerland, with over 25,000 students. It was founded in 1833 from the existing colleges of theology, law, medicine and a new faculty of philosophy....
(Switzerland
Switzerland
Switzerland name of one of the Swiss cantons. ; ; ; or ), in its full name the Swiss Confederation , is a federal republic consisting of 26 cantons, with Bern as the seat of the federal authorities. The country is situated in Western Europe,Or Central Europe depending on the definition....
) in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research
Max Planck Institute for Coal Research
The Max Planck Institute für Kohlenforschung is a chemical research institute located in Mülheim an der Ruhr, Germany. The institute is part of the Max-Planck-Gesellschaft, a network of scientific research institutes mainly located in Germany...
in Mülheim an der Ruhr (Germany) and an honorary professor at the neighbouring University of Düsseldorf (Germany) since 2001.
Fellowships and awards
- 1975 Liebig Fellowship of the Fonds der Chemischen Industrie
- 1982 Heisenberg Fellowship of the Deutsche ForschungsgemeinschaftDeutsche ForschungsgemeinschaftThe Deutsche Forschungsgemeinschaft is an important German research funding organization and the largest such organization in Europe.-Function:...
- 1988 Award of the Alfried Krupp von Bohlen und HalbachAlfried Krupp von Bohlen und HalbachAlfried Felix Alwyn Krupp von Bohlen und Halbach , often referred to as Alfried Krupp, was a convicted war criminal, an industrialist, a competitor in Olympic yacht races and a member of the Krupp family, which has been prominent in Germany since the early 19th century.The family company, known...
Foundation - 2002 Schrödinger medal of the World Association of Theoretically Oriented Chemists (WATOC)
- 2007 Member of the Deutsche Akademie der Naturforscher Leopoldina
- 2007 Member of the International Academy of Quantum Molecular ScienceInternational Academy of Quantum Molecular ScienceThe International Academy of Quantum Molecular Science is an international scientific learned society covering all applications of quantum theory to chemistry and chemical physics. It was created in Menton in 1967. The founding members were Raymond Daudel, Per-Olov Löwdin, Robert G. Parr, John...
Research
Walter Thiel's research interests include the broad areas of theoretical chemistryTheoretical chemistry
Theoretical chemistry seeks to provide theories that explain chemical observations. Often, it uses mathematical and computational methods that, at times, require advanced knowledge. Quantum chemistry, the application of quantum mechanics to the understanding of valency, is a major component of...
, in particular quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
, and computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
, with a focus on large molecules, spectroscopy
Spectroscopy
Spectroscopy is the study of the interaction between matter and radiated energy. Historically, spectroscopy originated through the study of visible light dispersed according to its wavelength, e.g., by a prism. Later the concept was expanded greatly to comprise any interaction with radiative...
, and catalysis
Catalysis
Catalysis is the change in rate of a chemical reaction due to the participation of a substance called a catalyst. Unlike other reagents that participate in the chemical reaction, a catalyst is not consumed by the reaction itself. A catalyst may participate in multiple chemical transformations....
. His group has been involved in the development of new theoretical methods, in particular for the treatment of large molecules, and applies theoretical calculations to concrete chemical problems, usually in close collaboration with experimentalists.
Selected methodological contributions
- Development and implementation of semi-empirical quantum-chemical methods: Development of MNDOMNDOMNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier...
-type approaches (orthogonalization-corrected OMx methods, MNDO/d for transition metals); computation of NMRNMRNMR may refer to:Applications of Nuclear Magnetic Resonance:* Nuclear magnetic resonance* NMR spectroscopy* Solid-state nuclear magnetic resonance* Protein nuclear magnetic resonance spectroscopy* Proton NMR* Carbon-13 NMR...
-chemical shifts; semi-empirical multireference configuration interactionMultireference configuration interactionIn quantum chemistry, the multireference configuration interaction method consists in a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but...
(MRCI) methods. Semi-empirical method developments are implemented in the MNDO program. - Development of combined quantum mechanicsQuantum mechanicsQuantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...
/molecular mechanicsMolecular mechanicsMolecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
(QM/MMQM/MMThe hybrid QM/MM approach is a molecular simulation method that combines the strength of both QM and MM calculations, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt .An important advantage...
) methods: Coupling approaches, boundary method, QM/MM structure optimization. Developments in this area are implemented within the ChemShell package.
Selected application areas
- Highly accurate correlated QM calculations for smaller molecules; theoretical rovibrational spectroscopy.
- Transition-metalTransition metalThe term transition metal has two possible meanings:*The IUPAC definition states that a transition metal is "an element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." Group 12 elements are not transition metals in this definition.*Some...
chemistry, homogenous catalysis (typically applying density-functional theory methods). - Mechanisms of enzymatic reactions (using QM/MM methods).