Donald G. Truhlar
Donald "Don" Gene Truhlar (born February 27, 1944 in Chicago ) is an American chemist ( theoretical chemistry , quantum chemistry , physical chemistry ).
Truhlar studied at St. Mary's College in Minnesota with a bachelor's degree (BA) in 1965 and received his doctorate in 1970 at Caltech under Aron Kuppermann (Quantum mechanical calculations for rearrangement collisions of electrons, atoms, and molecules). From 1969 he was Assistant Professor and from 1976 Professor of Chemistry at the University of Minnesota .
Among other things, he is known for scientific computing in the field of quantum chemistry - he was temporarily director of the Minnesota Supercomputer Institute - and developed the Minnesota Functionals in density functional theory with his group . He investigated chemical reaction dynamics with quantum mechanical, semi-classical and classical methods, energy transfer processes and new methods for modeling molecules. For example, he and his group developed a variation theory of transition states and multidimensional tunneling methods for the calculation of reaction rates, algebraic variation methods for the quantum mechanical calculation of rearrangement scattering and semiclassical methods for photochemical processes taking coherence and decoherence into account. Furthermore, he calculated potential surfaces and couplings for electronic structure calculations both in the Born-Oppenheimer approximation and non-adiabatically in the context of wave mechanics and density functional theory and he developed efficient connections from electronic structure calculations to direct dynamics. Truhlar applied these methods to processes in the gas phase, in clusters, on metal surfaces, in solution and in enzymes, and to problems in thermochemistry, combustion, photochemistry, atmospheric chemistry and aqueous solutions, in catalysis, in biochemistry, medical Chemistry, neuroscience, and nanoparticles.
Truhlar is a Fellow of the American Association for the Advancement of Science and the American Physical Society , Member of the National Academy of Sciences (2009) and received the ACS Award for Computers in Chemical and Pharmaceutical Research in 2000 , the Minnesota Award in 2003 and the Peter Debye Award in 2006 . From 1973 to 1977 he was a Sloan Research Fellow and 1973 Visiting Fellow of the Batelle Memorial Institute in Columbus. In 2004 Truhlar received the NAS Award for Scientific Reviewing . In 2015 he was elected to the American Academy of Arts and Sciences . For 2016 he was awarded the Earle K. Plyler Prize , for 2019 the American Chemical Society Award in Theoretical Chemistry .
From 1984 he was co-editor of the Journal of the American Chemical Society , 1985 to 1998 editor of Theoretica Chimica Acta and from 1986 of Computer Physics Communications.
He has been married since 1965 and has two daughters.
Fonts
- with R. Schinke: Photodissociation dynamics: spectroscopy and fragmentation of small polyatomic molecules, Cambridge University Press 1995
- with Barry Simon : Multiparticle quantum scattering with applications to nuclear, atomic, and molecular physics, Springer Verlag 1997
- with Y. Zhao: The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theoretical Chemistry Accounts, Volume 120, 2008, pp. 215-241
- with Y. Zhao: Density functionals with broad applicability in chemistry, Accounts of Chemical Research, Volume 41, 1989, pp. 157-167
- with Christopher J. Cramer: Implicit solvation models: equilibria, structure, spectra, and dynamics, Chemical Reviews, Volume 99, 1999, pp. 2161-2200
- with Y. Zhao, NE Schultz: Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions, Journal of Chemical Theory and Computation, Volume 2, 2006, pp. 364-382
- with Y. Zhao: Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions, The Journal of Physical Chemistry A 108, 2004, p. 6908-6918
- with AD Isaacson, BC Garrett: Generalized transition state theory, Theory of chemical reaction dynamics, Volume 4, 1985, pp. 65-137
- with BC Garrett: Variational transition-state theory, Accounts of Chemical Research, Volume 13, 1980, pp. 440-448
- with BC Garrett: Variational transition state theory, Annual Review of Physical Chemistry, Volume 35, 1984, pp. 159-189
- with M. Garcia-Viloca, J. Gao, Martin Karplus : How enzymes work: analysis by modern rate theory and computer simulations, Science, Volume 303, 2004, pp. 186-195
- with CJ Horowitz: Functional representation of Liu and Siegbahn's accurate abinitio potential energy calculations for H + H2, The Journal of Chemical Physics, Volume 68, 2008, pp. 2466-2476
- with J. Gao: Quantum mechanical methods for enzyme kinetics, Annual Review of Physical Chemistry, Volume 53, 2002, pp. 467-505
Web links
Individual evidence
- ^ Biographical data, publications and academic family tree of Donald G. Truhlar at academictree.org, accessed on January 1, 2018.
- ↑ Description of his fields of work according to his own information in his biographical entry at the National Academy of Sciences, biography at the NAS
| personal data | |
|---|---|
| SURNAME | Truhlar, Donald G. |
| ALTERNATIVE NAMES | Truhlar, Donald Gene; Truhlar, Don |
| BRIEF DESCRIPTION | American chemist |
| DATE OF BIRTH | February 27, 1944 |
| PLACE OF BIRTH | Chicago |