Publikationen
Zeitschriftenartikel (9)
2000
Zeitschriftenartikel
Thiel, W.; Molecular-dynamics simulation of the β domain of metallothionein with a semi-empirical treatment of the metal core. Proteins: Structure, Function, and Genetics 2000, 41, 299–315.
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Zeitschriftenartikel
Thiel, W.; Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -iridium(III) Undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2 and [Ir(CO)5Cl][Sb2F11]2: An Experimental and Density Functional Study. Inorganic Chemistry 2000, 39, 1933–1942.
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Zeitschriftenartikel
Thiel, W. Orthogonalization corrections for semiempirical methods. Theoretical Chemistry Accounts 2000, 103, 495–506.
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Zeitschriftenartikel
Breidung, J.; Thiel, W. Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study. Zeitschrift für anorganische und allgemeine Chemie 2000, 626, 362–367.
Zeitschriftenartikel
Thiel, W. Nucleus-Independent Chemical Shifts from Semiempirical Calculations. Journal of Molecular Modeling 2000, 6, 67–75.
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Zeitschriftenartikel
Thiel, W.; The Tetrakis(carbonyl)dioxoosmium(VI) Cation: trans-[OsO2(CO)4]2+. Angewandte Chemie International Edition 2000, 39, 168–171.
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Zeitschriftenartikel
Breidung, J.; ; ; ; Thiel, W.; FP=S in the gas-phase: Detection by rotationally resolved infrared and millimetre-wave spectra assisted by ab-initio calculations. Physical Chemistry Chemical Physics 2000, 2, 2467–2469.
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Zeitschriftenartikel
Thiel, W. Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates. Physical Chemistry Chemical Physics 2000, 2, 2177–2186.
; ; Buchkapitel (1)
2000
Buchkapitel
Thiel, W. Semiempirical methods. In Modern Methods and Algorithms of Quantum Chemistry; , Hrsg.; , Hrsg.; NIC Series; John von Neumann Institute for Computing: Jülich, 2000.