Publications of Walter Thiel
All genres
Journal Article (627)
1974
Journal Article
27 (1), pp. 265 - 268 (1974)
Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds. Molecular Physics 1973
Journal Article
21 (3), pp. 541 - 543 (1973)
PHOTOIONIZATION CROSS SECTIONS: He I AND He II PHOTOELECTRON SPECTRA OF SATURATED THREE-MEMBERED RINGS. Chemical Physics Letters
Journal Article
12 (4), pp. 308 - 309 (1973)
Photoionization Cross Sections: Differing Relative Band Intensities in He-I and He-II Photoelectron Spectra. Angewandte Chemie, International Edition in English
Journal Article
2 (2), pp. 199 - 200 (1973)
PHOTOIONIZATION CROSS SECTIONS: HE I AND HE II PHOTOELECTRON SPECTRA OF FLUORINE COMPOUNDS. Journal of Electron Spectroscopy and Related Phenomena 1972
Journal Article
16 (2), pp. 409 - 413 (1972)
PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. RELATIVE INTENSITIES IN THE HeI PHOTOELECTRON SPECTRA OF LINEAR MOLECULES. Chemical Physics Letters 1971
Journal Article
12 (1), pp. 49 - 52 (1971)
PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. I. LINEAR MOLECULES. Chemical Physics Letters
Journal Article
381 (1), pp. 57 - 70 (1971)
Tris(Methylquecksilber)amin und verwandte Verbindungen. Zeitschrift für anorganische und allgemeine Chemie Book (1)
2011
Book
Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods. World Scientific Publishing, Singapore (2011), 463-496 pp.
Book Chapter (29)
2019
Book Chapter
ACS Symposium Series, 1317, pp. 57 - 69 (Ed. Zhou, M.). American Chemical Society, Washington (2019)
Computational Investigations into the Mechanisms of Trans-Selective Hydrogenation and Hydrometalation of Alkynes. In: Catalysis by Metal Complexes & Nanomaterials - Fundamentals & Applications, Vol. 2016
Book Chapter
368, pp. 445 - 476 (Eds. Ferré, N.; Filatov, M.; Huix-Rotllant, M.). Springer-Verlag, Berlin (2016)
Description of Conical Intersections with Density Functional Methods. In: Topics in Current Chemistry, Vol.
Book Chapter
Semiempirical Quantum Chemistry. In: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, pp. 239 - 257 (Eds. Walker, R. C.; Goetz, A. W.). John Wiley & Sons, Chichester (2016)
2015
Book Chapter
Computational Modeling of Photoexcitation in DNA Single and Double Strands. In: Photoinduced Phenomena in Nucleic Acids II, pp. 89 - 122 (Eds. Barbatti, M.; Borin, A. C.; Ullrich, S.). Springer-Verlag, Berlin (2015)
2014
Book Chapter
63, pp. 133 - 177 (Ed. Kirchmair, J.). Wiley-VCH, Weinheim (2014)
QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications. In: Drug Metabolism Prediction: Methods and Principles in Medicinal Chemistry, Vol. 2009
Book Chapter
QM/MM Methodology: Fundamentals, Scope, and Limitations. In: Multiscale Simulation Methods in Molecular Sciences, pp. 203 - 214 (Eds. Grotendorst, H.; NIC). NIC, Jülich (2009)
2007
Book Chapter
QM/MM methods for biological systems. In: Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations, pp. 173 - 290 (Ed. Reiher, M.). Springer-Verlag, Berlin (2007)
Book Chapter
Fast semiempirical calculations. In: Molecular Quantum Mechanics: Analytic Gradients and Beyond, pp. 119 - 121 (Eds. Csaszar, A.G.; Fogarasi, G.; Schaefer, H. F.; Szalay, P. G.). ELTE Institute of Chemistry, Budapest (2007)
2006
Book Chapter
Theoretical quantitative spectroscopy: Computer simulation of molecular spectra. In: Remote Sensing of the Atmosphere for Environmental Security, pp. 171 - 183 (Ed. Perrin, A.). Springer, Dordrecht (2006)
2005
Book Chapter
Semiempirical Quantum-Chemical Methods in Computational Chemistry. In: Theory and Applications of Computational Chemistry, pp. 559 - 580 (Eds. Dykstra, C. E.; Kim, K. S.; Frenking, G.; Scuseria, G. E.). Elsevier, Amsterdam (2005)
Book Chapter
Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: The calculation of intensities with application to NH₃. In: ADVANCES IN QUANTUM CHEMISTRY, pp. 209 - 238. ELSEVIER ACADEMIC PRESS INC, SAN DIEGO (2005)
2003
Book Chapter
Semiempirical Theories. In: Handbook of Molecular Physics and Quantum Chemistry, pp. 487 - 502 (Ed. Wilson, S.). Wiley, Chichester (2003)