Peer-reviewed Publications

1. Andrea Grotzky, Yuichi Manaka, Sara Fornera, Martin Willeke and Peter Walde, "Quantification of alpha-polylysine: a comparison of four UV/Vis spectrophotometric methods", Anal. Methods, 2: 1448 - 1455 (2010).*
2. Zengwei Guo, Heinz Rüegger, Reinhard Kissner, Takashi Ishikawa, Martin Willeke and Peter Walde, "Vesicles as Soft Templates for the Enzymatic Polymerization of  Aniline", Langmuir, 25: 11390-11405  (2009).*
3. Martin Willeke, "Alkohol", Leitprogramm für den Unterricht an Gymnasien, EducETH: 1-75 (2008).
4. Veronika Horka, Martin Quack, Martin Willeke, "Analysis of the CH-chromophore spectra and dynamics in dideutero-methyliodide CHD₂I", Mol. Phys., 106: 1303-1316 (2008).
5. Carine Manca, Martin Quack, Martin Willeke, "Vibrational predissociation in hydrogen bonded dimers: The case of (HF)₂ and its isotopomers", Chimia, 62: 235-239  (2008).
6. Jürgen Stohner, Martin Quack, Martin Willeke, "High-resolution spectroscopic studies and theory of parity violation in chiral molecules", ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 59: 741-769 (2008).
7. O. Anatole von Lilienfeld, Celine Leonard, Nicholas C. Handy, Stuart Carter, Martin Willeke, Martin Quack,"Spectroscopic properties of trichlorofluoromethane CCl₃F calculated by density functional theory",Phys. Chem. Chem. Phys, 9:  5027-5035 (2007).
8. Sieghard Albert, Hans Hollenstein, Martin Quack and Martin Willeke. “Rovibrational Analysis of the v₄,2v₆ Fermi Resonance Band of CHClF₂ by means of a Polyad Hamiltonian involving the Vibrational Levels v₄, 2v₆,v₆+v₉ and Comparison with ab initio calculations.” Mol. Phys., 104: 2719-2735 (2006).
9. Martin Quack and Martin Willeke. “Stereomutation tunneling switching in Chlorineperoxide ClOOCl.” J. Phys. Chem. A, 110: 3338-3348 (2006).
10. Martin Willeke. “Translation-Rotation Coupling in the Self-Diffusion of Fluids: Molecular Dynamic Investigation and a Generalized Exponential Approach.” Mol. Phys., 103:  1353-1360 (2005).
11. Robert Berger, Guido Laubender, Martin Quack, Achim Sieben, Jürgen Stohner and Martin Willeke. "Isotopeneffekte durch Paritätsverletzung in chiralen Molekülen." Angew. Chem., 117:  3689-3693 (2005).
12. Robert Berger, Guido Laubender, Martin Quack, Achim Sieben, Jürgen Stohner and Martin Willeke. "Isotopic Chirality and Molecular Parity Violation." Angew. Chem. Int. Ed. (English), 44: 3623-3626 (2005).
13. Michael Gottselig, Martin Quack, Jürgen Stohner and Martin Willeke. “Mode-selective stereomutation tunneling and parity violation in HClOH⁺ and H₂Te₂ isotopomers.” Int. J. Mass Spectrometry, 233: 373-384 (2004).
14. Fabio Mariotti, Martin Quack, Jürgen Stohner and Martin Willeke. “Theoretical Chemistry: Molecular Spectroscopy and Dynamics.” Chimia, 5: 263-275 (2004).
15. Sieghard Albert, Hans Hollenstein, Martin Quack and Martin Willeke. “Doppler-limited FTIR spectrum of the ν₃(a')/ν₈(a'') Coriolis resonance dyad of CHClF₂ obtained with a new Bruker IFS 120vHR Spectrometer, and comparison with ab initio calculations.” Mol. Phys., 102: 1671-1686 (2004).
16. Benjamin Fehrensen, David Luckhaus, Martin Quack, Martin Willeke and Thomas R. Rizzo. “Ab initio calculations of mode selective tunneling dynamics in ¹²CH₃OH and ¹³CH₃OH.” J. Chem. Phys. 119: 5534-5544 (2003).
17. Robert. Berger, Martin Quack, Achim Sieben, and Martin Willeke.  “Parity violating potentials for the torsional motion of methanol and its isotopomers (CH₃OH, CD₃OH, ¹³CD3OH, CH₃OD, CH₃OT, CHD₂OH and CHDTOH).” Helv. Chim. Acta, 86: 4048–4060 (2003).
18. Michael Gottselig, Martin Quack and Martin Willeke.  “Mode-selective stereomutation tunneling as compared to parity violation in hydrogen diselenide isotopomers 1,2,3H₂⁸⁰Se₂.” Isr. J. Chem., 43: 353-362  (2003).
19. Martin Willeke. “Limits of the validity of the mass ratio independence of the Stokes-Einstein relation: molecular dynamics calculations and comparison with the Enskog theory.” Mol. Phys. 101: 1123-1130 (2003).
20. Martin Quack and Martin Willeke. “Mode Selective Stereomutation and Parity Violation in HSOH Isotopomers.” Helv. Chim. Acta. 86: 1641-1652 (2003).
21. K. Albert Keppler, S. Albert, M. Gottselig, M. Hippler, H. Hollenstein, L. Oeltjen, M. Quack, G. Seyfang, A. Sieben, J. Stohner, and M. Willeke.  Meeting Report “Spring meeting 2003 of the Swiss Chemical Society: Physical Methods for Molecular and Biomolecular Structure and Dynamics”, Chimia, 57: 659-666 (2003).
22. S. Albert, M. Gottselig, M. Hippler, H. Hollenstein, R. Marquardt, L.   Oeltjen, M. Quack, H. Schmid, G. Seyfang, A. Sieben, J. Stohner, and M. Willeke. “From Molecules in Motion to Quantum Chemical Kinetics, Laser Chemistry and Molecular Parity Violation”, in: Annual Report: [C⁴] Competence Center for Computational Chemistry, July 2001 to July 2002: 33-46 (2002).
23. Hans Hollenstein, Martin Quack and Martin Willeke. “ High resolution analyses of the CH-bending fundamental and of the Fermi resonance band system in the CH-stretching region of formamide (HCONH₂). ” Chimia, 55: 651 (2001) and in preparation.
24. Michael Hippler, Martin Quack and Martin Willeke. “ Vibrational Spectroscopy and ab initio calculations for the CH-chromophore Fermi resonance in formamide. ” Chimia, 55: 651 (2001) and in preparation.
25. Robert Berger, Michael Gottselig, Martin Quack and Martin Willeke. “Paritaetsverletzung dominiert die Dynamik der Chiralitaet im Dischwefeldichlorid.” Angew. Chem. 113: 4342-4345 (2001).
26. Robert Berger, Michael Gottselig, Martin Quack and Martin Willeke. “Parity Violation Dominates the Dynamics of Chirality in Dichlorodisulfane.“ Angew. Chem. Int. Ed. (English), 40: 4195-4198 (2001).
27. Michael Gottselig, David Luckhaus, Martin Quack, Jürgen Stohner and Martin Willeke. “Mode Selective Stereomutation and Parity Violation in Disulfane Isotopomers H₂S₂, D₂S₂, T₂S₂.” Helv. Chim. Acta., 84: 1846-1861 (2001).
28. Klaus Kerl and Martin Willeke. “Investigation of the mass dependence of self-diffusion coefficients by molecular dynamics calculations: comparison with the Enskog theory. ” Mol. Phys. 99: 471-480 (2001).
29. Jörg Pochert, Martin Quack, Jürgen Stohner and Martin Willeke. “Ab initio Calculation and spectroscopic analysis of the intramolecular vibrational redistribution in 1,1,1,2- tetrafluoroiodoethane CF₃CHFI.” J. Chem. Phys. 113: 2719-2735 (2000).
30. David Luckhaus, Martin Quack, and Martin Willeke. “Coupling Across Bonds: Ab initio Calculations for the Anharmonic Resonance Dynamics of the Coupled OH and CH Chromophores in Trans Formic Acid HCOOH.” Z. Physik. Chem. 214: 1087-1114 (2000).
31. Martin Quack and Martin Willeke. “Ab initio calculations for the anharmonic vibrational resonance dynamics in the overtone spectra of the coupled OH and CH chromophores in CD₂H-OH.” J. Chem. Phys. 110: 11958-11970 (1999).
32. Klaus Kerl and Martin Willeke. “Investigation of the mass dependence of self-diffusion coefficients by molecular dynamics calculations: binary non-isotopic mixtures of atoms.“ Mol. Phys. 97: 1255-1262 (1999).
33. Klaus Kerl and Martin Willeke. “Investigation of the mass dependence of self-diffusion coefficients by molecular dynamics calculations: binary and ternary isotopic mixtures of atoms.“ Mol. Phys. 96: 1169-1183 (1999).

Authors in alphabetical order. Exceptions marked with *

Academic Theses

"Moleküldynamik-Computersimulationen für kleine Moleküle",  Diploma thesis (Chemistry), Technische Universität Braunschweig, September 1992.

"Moleküldynamik-Rechnungen zur Massenabhängigkeit von Selbstdiffusionskoeffizienten in fluiden Multikomponenten Mischungen", PhD thesis, Technische Universität Braunschweig, March 1995.