Publikationen von Walter Thiel

Zeitschriftenartikel (626)

1973
Zeitschriftenartikel
Schweig, A.; Thiel, W.: PHOTOIONIZATION CROSS SECTIONS: He I AND He II PHOTOELECTRON SPECTRA OF SATURATED THREE-MEMBERED RINGS. Chemical Physics Letters 21 (3), S. 541 - 543 (1973)
Zeitschriftenartikel
Dechant, P.; Schweig, A.; Thiel, W.: Photoionization Cross Sections: Differing Relative Band Intensities in He-I and He-II Photoelectron Spectra. Angewandte Chemie, International Edition in English 12 (4), S. 308 - 309 (1973)
Zeitschriftenartikel
Schweig, A.; Thiel, W.: PHOTOIONIZATION CROSS SECTIONS: HE I AND HE II PHOTOELECTRON SPECTRA OF FLUORINE COMPOUNDS. Journal of Electron Spectroscopy and Related Phenomena 2 (2), S. 199 - 200 (1973)
1972
Zeitschriftenartikel
Thiel, W.; Schweig, A.: PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. RELATIVE INTENSITIES IN THE HeI PHOTOELECTRON SPECTRA OF LINEAR MOLECULES. Chemical Physics Letters 16 (2), S. 409 - 413 (1972)
1971
Zeitschriftenartikel
Thiel, W.; Schweig, A.: PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. I. LINEAR MOLECULES. Chemical Physics Letters 12 (1), S. 49 - 52 (1971)
Zeitschriftenartikel
Thiel, W.; Weller, F.; Lorberth, J.; Dehnicke, K.: Tris(Methylquecksilber)amin und verwandte Verbindungen. Zeitschrift für anorganische und allgemeine Chemie 381 (1), S. 57 - 70 (1971)

Buch (1)

2011
Buch
Fabiano, E.; Lan, Z.; Lu, Y.; Thiel, W.: Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods. World Scientific Publishing, Singapore (2011), 463-496 S.

Buchkapitel (29)

2019
Buchkapitel
Wolf, L. M.; Thiel, W.: Computational Investigations into the Mechanisms of Trans-Selective Hydrogenation and Hydrometalation of Alkynes. In: Catalysis by Metal Complexes & Nanomaterials - Fundamentals & Applications, Bd. ACS Symposium Series, 1317, S. 57 - 69 (Hg. Zhou, M.). American Chemical Society, Washington (2019)
2016
Buchkapitel
Huix-Rotllant, M.; Nikiforov, A.; Thiel, W.; Filatov, M.: Description of Conical Intersections with Density Functional Methods. In: Topics in Current Chemistry, Bd. 368, S. 445 - 476 (Hg. Ferré, N.; Filatov, M.; Huix-Rotllant, M.). Springer-Verlag, Berlin (2016)
Buchkapitel
Wu, X.; Koslowski, A.; Thiel, W.: Semiempirical Quantum Chemistry. In: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, S. 239 - 257 (Hg. Walker, R. C.; Goetz, A. W.). John Wiley & Sons, Chichester (2016)
2015
Buchkapitel
Lu , Y.; Lan, Z.; Thiel, W.: Computational Modeling of Photoexcitation in DNA Single and Double Strands. In: Photoinduced Phenomena in Nucleic Acids II, S. 89 - 122 (Hg. Barbatti, M.; Borin, A. C.; Ullrich, S.). Springer-Verlag, Berlin (2015)
2014
Buchkapitel
Shaik, S.; Chen, H.; Usharani, D.; Thiel, W.: 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, Bd. 63, S. 133 - 177 (Hg. Kirchmair, J.). Wiley-VCH, Weinheim (2014)
2009
Buchkapitel
Thiel, W.: QM/MM Methodology: Fundamentals, Scope, and Limitations. In: Multiscale Simulation Methods in Molecular Sciences, S. 203 - 214 (Hg. Grotendorst, H.; NIC). NIC, Jülich (2009)
2007
Buchkapitel
Senn, H. M.; Thiel, W.: QM/MM methods for biological systems. In: Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations, S. 173 - 290 (Hg. Reiher, M.). Springer-Verlag, Berlin (2007)
Buchkapitel
Thiel, W.: Fast semiempirical calculations. In: Molecular Quantum Mechanics: Analytic Gradients and Beyond, S. 119 - 121 (Hg. Csaszar, A.G.; Fogarasi, G.; Schaefer, H. F.; Szalay, P. G.). ELTE Institute of Chemistry, Budapest (2007)
2006
Buchkapitel
Yurchenko, S. N.; Zheng, J.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P.: Theoretical quantitative spectroscopy: Computer simulation of molecular spectra. In: Remote Sensing of the Atmosphere for Environmental Security, S. 171 - 183 (Hg. Perrin, A.). Springer, Dordrecht (2006)
2005
Buchkapitel
Thiel, W.: Semiempirical Quantum-Chemical Methods in Computational Chemistry. In: Theory and Applications of Computational Chemistry, S. 559 - 580 (Hg. Dykstra, C. E.; Kim, K. S.; Frenking, G.; Scuseria, G. E.). Elsevier, Amsterdam (2005)
Buchkapitel
Yurchenko, S. N.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P.: 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, S. 209 - 238. ELSEVIER ACADEMIC PRESS INC, SAN DIEGO (2005)
2003
Buchkapitel
Thiel, W.: Semiempirical Theories. In: Handbook of Molecular Physics and Quantum Chemistry, S. 487 - 502 (Hg. Wilson, S.). Wiley, Chichester (2003)
2002
Buchkapitel
Thiel, W.: Untersuchungen zur übergangsmetallkatalysierten Olefinpolymerisation und zur Modellierung enzymatischer Reaktionen. In: Jahrbuch der Max-Planck-Gesellschaft, S. 509 - 516. Vandenhoeck & Ruprecht, Göttingen (2002)
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