"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.

Peer-reviewed Publications  

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).

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).

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).

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).

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).

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).

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).

 

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).

 

Robert Berger, Michael Gottselig, Martin Quack and Martin Willeke. “Paritaetsverletzung dominiert die Dynamik der Chiralitaet im Dischwefeldichlorid.” Angew. Chem. 113: 4342-4345 (2001).

 

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.

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.

 

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).

 

Martin Quack and Martin Willeke. “Mode Selective Stereomutation and Parity Violation in HSOH Isotopomers.” Helv. Chim. Acta. 86: 1641-1652 (2003).

 

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).

 

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).

 

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).
 

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).
 

Fabio Mariotti, Martin Quack, Jürgen Stohner and Martin Willeke. “Theoretical Chemistry: Molecular Spectroscopy and Dynamics.” Chimia, 5: 263-275 (2004).

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).
 

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).

 

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).

 

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).

 

Martin Quack and Martin Willeke. “Stereomutation tunneling switching in Chlorineperoxide ClOOCl.” J. Phys. Chem. A: 110 (2006) 3338.

 

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 (2006).
 

Other Publications