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 1973, 21, 541–543.
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 1973, 12, 308–309.
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 1973, 2, 199–200.
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 1972, 16, 409–413.
1971
Zeitschriftenartikel
Thiel, W.; Schweig, A. PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. I. LINEAR MOLECULES. Chemical Physics Letters 1971, 12, 49–52.
Zeitschriftenartikel
Thiel, W.; Weller, F.; Lorberth, J.; Dehnicke, K. Tris(Methylquecksilber)amin und verwandte Verbindungen. Zeitschrift für anorganische und allgemeine Chemie 1971, 381, 57–70.

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.

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; Zhou, M., Hrsg.; Zhou, M., Hrsg.; American Chemical Society: Washington, 2019; Bd. ACS Symposium Series, 1317, S 57–69.
2016
Buchkapitel
Huix-Rotllant, M.; Nikiforov, A.; Thiel, W.; Filatov, M. Description of Conical Intersections with Density Functional Methods; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2016; Bd. 368, S 445–476.
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; Walker, R. C., Goetz, A. W., Hrsg.; Walker, R. C., Goetz, A. W., Hrsg.; John Wiley & Sons: Chichester, 2016; S 239–257.
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; Barbatti, M., Borin, A. C., Ullrich, S., Hrsg.; Barbatti, M., Borin, A. C., Ullrich, S., Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2015; S 89–122.
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; Kirchmair, J., Hrsg.; Kirchmair, J., Hrsg.; Wiley-VCH: Weinheim, 2014; Bd. 63, S 133–177.
2009
Buchkapitel
Thiel, W. QM/MM Methodology: Fundamentals, Scope, and Limitations. In Multiscale Simulation Methods in Molecular Sciences; Grotendorst, H., NIC, Hrsg.; Grotendorst, H., NIC, Hrsg.; NIC Series; NIC: Jülich, 2009; S 203–214.
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; Reiher, M., Hrsg.; Reiher, M., Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; S 173–290.
Buchkapitel
Thiel, W. Fast semiempirical calculations. In Molecular Quantum Mechanics: Analytic Gradients and Beyond; Csaszar, A. G., Fogarasi, G., Schaefer, H. F., Szalay, P. G., Hrsg.; Csaszar, A. G., Fogarasi, G., Schaefer, H. F., Szalay, P. G., Hrsg.; ELTE Institute of Chemistry: Budapest, 2007; S 119–121.
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; Perrin, A., Hrsg.; Perrin, A., Hrsg.; Springer: Dordrecht, 2006; S 171–183.
2005
Buchkapitel
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., Hrsg.; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Hrsg.; Elsevier: Amsterdam, 2005; S 559–580.
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; Advances in Quantum Chemistry; ELSEVIER ACADEMIC PRESS INC: SAN DIEGO, 2005; S 209–238.
2003
Buchkapitel
Thiel, W. Semiempirical Theories. In Handbook of Molecular Physics and Quantum Chemistry; Wilson, S., Hrsg.; Wilson, S., Hrsg.; Handbook of Molecular Physics and Qunatum Chemistry; Wiley: Chichester, 2003; S 487–502.
2002
Buchkapitel
Thiel, W. Untersuchungen zur übergangsmetallkatalysierten Olefinpolymerisation und zur Modellierung enzymatischer Reaktionen. In Jahrbuch der Max-Planck-Gesellschaft; Vandenhoeck & Ruprecht: Göttingen, 2002; S 509–516.
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