Walter Thiel (chemist)

Walter Thiel (born 7 March 1949 in Treysa ) is a German theoretical chemist.

Life

Walter Thiel studied from 1966 to 1971 chemistry at the University of Marburg, where he became a PhD in 1973, Armin Schweig was his PhD supervisor. After a postdoctoral stay (1973-1975) at the University of Texas at Austin with Michael JS Dewar, he habilitated in 1981 at the University of Marburg. Thiel in 1983 Professor of Theoretical Chemistry at the University of Wuppertal in 1992 and professor of chemistry at the University of Zurich. In 1987 he was Visiting Professor University of California, Berkeley. Since 1999 he is Director at the Max Planck Institute for Coal Research in Mülheim an der Ruhr and since 2001 honorary professor at the University of Dusseldorf.

Since 2008, Walter Thiel is a full member of the North Rhine- Westphalian Academy of Sciences and Arts.

Scholarships and Awards

Research priorities

Walter Thiel's research interests include many topics in theoretical chemistry, particularly quantum chemistry, and computational chemistry, with emphasis on large molecules, spectroscopy and catalysis. His research group focuses on the development of theoretical methods, mainly for the description of large molecules, and used theoretical calculations to contribute to the solution of specific chemical problems, usually in close collaboration with experimental partners.

Selected contributions to the development of methods:

  • Semi-empirical quantum chemical method: further development of the MNDO method ( orthogonalisierungskorrigierte OMx methods, MNDO / d for transition metals ), the calculation of NMR chemical shifts, semi- empirical multi - reference CI ( MRCI ) method. These ( and other ) developments are implemented in the MNDO program.
  • Combined quantum mechanical / molecular mechanical ( QM/MM- ) method ( coupling method, boundary atoms, structural optimization procedure). These developments are included in the QM / MM package ChemShell.

Selected areas of application:

  • High-precision calculations with correlated quantum chemical methods to smaller molecules; theoretical Rovibrationsspektroskopie.
  • Transition metal chemistry, homogeneous catalysis (usually with density functional theory).
  • Mechanisms of enzymatic reactions ( with QM / MM methods ).
Honorary title (academic) Deutsche Forschungsgemeinschaft Integrated Authority File
812273
de