Publications of Walter Thiel

Schweig, A.; Thiel, W. Photoionization Cross Sections: He I- and He II-Photoelectron Spectra of Homologous Oxygen and Sulphur Compounds. Molecular Physics 1974, 27, 265–268.

Schweig, A.; Thiel, W. PHOTOIONIZATION CROSS SECTIONS: He I AND He II PHOTOELECTRON SPECTRA OF SATURATED THREE-MEMBERED RINGS. Chemical Physics Letters 1973, 21, 541–543.

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 1973, 12, 308–309.

Schweig, A.; Thiel, W. PHOTOIONIZATION CROSS SECTIONS: HE I AND HE II PHOTOELECTRON SPECTRA OF FLUORINE COMPOUNDS. Journal of Electron Spectroscopy and Related Phenomena 1973, 2, 199–200.

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 1972, 16, 409–413.

Thiel, W.; Schweig, A. PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. I. LINEAR MOLECULES. Chemical Physics Letters 1971, 12, 49–52.

Thiel, W.; Weller, F.; Lorberth, J.; Dehnicke, K. Tris(Methylquecksilber)Amin und Verwandte Verbindungen. Zeitschrift für anorganische und allgemeine Chemie 1971, 381, 57–70.

Fabiano, E.; Lan, Z.; Lu, Y.; Thiel, W. Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods; World Scientific Publishing: Singapore, 2011.

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; Zhou, M., Ed.; Zhou, M., Series ed.; American Chemical Society: Washington, 2019; Vol. ACS Symposium Series, 1317, pp 57–69.

Huix-Rotllant, M.; Nikiforov, A.; Thiel, W.; Filatov, M. Description of Conical Intersections with Density Functional Methods; Ferré, N., Filatov, M., Huix-Rotllant, M., Eds.; Ferré, N., Filatov, M., Huix-Rotllant, M., Series Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2016; Vol. 368, pp 445–476.

Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemistry. In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics; Walker, R. C., Goetz, A. W., Eds.; Walker, R. C., Goetz, A. W., Series Eds.; John Wiley & Sons: Chichester, 2016; pp 239–257.

Lu , Y.; Lan, Z.; Thiel, W. Computational Modeling of Photoexcitation in DNA Single and Double Strands. In Photoinduced Phenomena in Nucleic Acids II; Barbatti, M., Borin, A. C., Ullrich, S., Eds.; Barbatti, M., Borin, A. C., Ullrich, S., Series Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2015; pp 89–122.

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; Kirchmair, J., Ed.; Kirchmair, J., Series ed.; Wiley-VCH: Weinheim, 2014; Vol. 63, pp 133–177.

Thiel, W. QM/MM Methodology: Fundamentals, Scope, and Limitations. In Multiscale Simulation Methods in Molecular Sciences; Grotendorst, H., NIC, Eds.; Grotendorst, H., NIC, Series Eds.; NIC Series; NIC: Jülich, 2009; pp 203–214.

Senn, H. M.; Thiel, W. QM/MM Methods for Biological Systems. In Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations; Reiher, M., Ed.; Reiher, M., Series ed.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; pp 173–290.

Thiel, W. Fast Semiempirical Calculations. In Molecular Quantum Mechanics: Analytic Gradients and Beyond; Csaszar, A. G., Fogarasi, G., Schaefer, H. F., Szalay, P. G., Eds.; Csaszar, A. G., Fogarasi, G., Schaefer, H. F., Szalay, P. G., Series Eds.; ELTE Institute of Chemistry: Budapest, 2007; pp 119–121.

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; Perrin, A., Ed.; Perrin, A., Series ed.; Springer: Dordrecht, 2006; pp 171–183.

Thiel, W. Semiempirical Quantum-Chemical Methods in Computational Chemistry. In Theory and Applications of Computational Chemistry; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Eds.; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Series Eds.; Elsevier: Amsterdam, 2005; pp 559–580.

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; Advances in Quantum Chemistry; ELSEVIER ACADEMIC PRESS INC: SAN DIEGO, 2005; pp 209–238.

Thiel, W. Semiempirical Theories. In Handbook of Molecular Physics and Quantum Chemistry; Wilson, S., Ed.; Wilson, S., Series ed.; Handbook of Molecular Physics and Qunatum Chemistry; Wiley: Chichester, 2003; pp 487–502.