Publications
[1] A. KOHLMEYER, W. WITSCHEL, E. SPOHR.Molecular dynamics simulations of water/metal and
water/vacuum interfaces with a polarizable water model.
Chem. Phys., 213, 211-216, (1996).
PDF version (english)
[2] A. KOHLMEYER, W. WITSCHEL, E. SPOHR.
Long-range structures in bulk water.
A molecular dynamics study.
Z. Naturforsch., 52a, 432-434, (1997).
PDF version (english)
[3] A. KOHLMEYER, C. HARTNIG, E. SPOHR.
Orientational correlations near interfaces.
Computer simulations of water and electrolyte
solutions in confined environments.
J. Mol. Liquids, 78, 233-253, (1998).
PDF version (english)
[4] P. A. BOPP, A. KOHLMEYER, E. SPOHR.
Computer simulations of electrochemical systems.
Electrochim. Acta, 43(19-20), 2911-2918, (1998).
PDF version (english)
[5] E. SCHREINER, CH. NICOLINI, B. LUDOLPH, R. RAVINDRA,
N. OTTE, A. KOHLMEYER, R. ROUSSEAU, R. WINTER, D. MARX
Folding and Unfolding of an Elastin-Like Oligopeptide:
"Inverse Temperature Transition", Re-entrance,
and Hydrogen-Bond Dynamics.
Phys. Rev. Lett., 92 (14), 148101, (2004)
[6] R. ROUSSEAU, E. SCHREINER, A. KOHLMEYER, D. MARX
Temperature Dependent Conformational Transitions and Hydrogen
Bond Dynamics of the Elastin-Like Octapeptide GVG(VPGVG):
a Molecular Dynamics Study
Biophys. J,. 86,
1393-1407, (2004)
[7] S.D. SENANAYAKE, A. SOON, A. KOHLMEYER, T. SÖHNEL, H. IDRISS
Carbon monoxide reaction with UO2(111) single crystal surfaces:
A theoretical and experimental study
J. Vac. Sci. Technol. A23,
1078-1084, (2005)
[8] M. BAER, E. SCHREINER, A. KOHLMEYER, R. ROUSSEAU, D. MARX
``Inverse Temperature Transition'' of a Biomimetic Elastin Model:
Reactive Flux Analysis of Folding/Unfolding and its Coupling to
Solvent Dielectric Relaxation
J. Phys. Chem. B (submitted).
[9] S. COZZINI, A. KOHLMEYER, R. ROUSSEAU
Benchmark Analysis of 64-bit Servers for Linux Clusters
for Application in Molecular Modeling and
Atomistic Simulations.
(in preparation)
[A] Diplom thesis:
Computersimulationen von Wasserensembles unter
Berücksichtigung der Polarisierbarkeit
PDF version (german)
[B] PhD thesis:
Randbedingungen und Parameter für
Computersimulationen großer Wassersysteme
PDF version (german)
Invited Talks / Workshops
- ICTP/Democritos Joint Workshop on Tools for Computational Physics- The KISS Approach to Linux Clustering and other lectures on High-Performance Computing
as part of the ICTP School on Linux Clusters for High Performance Computing (PDF)
at KNUST, Kumasi and at the Ghana-India Kofi Annan Centre of Excellence in ICT, Accra
in Ghana, January 17-28th, 2005.
- Preparation and Presentation of the Practical Exercises
as part of a CPMD for biological problems tutorial:
Aplicaciones de la dinámica molecular de Car-Parrinello al estudio de problemas biológicos
Barcelona, Spain, November 23-26th, 2004.
- High-Performance Computing in Theoretical Chemistry: Today and Tomorrow
as part of the workshop:
"Capability Computing with Blue Gene/L"
Jülich, Germany, September 7-8th, 2004.
PDF version (english)
- Applications and Limitations of Molecular Dynamics
Simulations of Aqueous Systems
Inorganic and Physical Chemistry Colloquium,
Universität Münster, Germany, April 2004.
- 32-bit vs. 64-bit CPUs in Scientific Computing
SISSA Trieste, Italy, March 2004.
PDF version (english)
- Effects of System Size and Time Scales in Molecular Dynamics
Simulations of Bulk Water
ICTP Trieste, Italy, March 2004.
PDF version (english)
- Bochum Linux Blues
ICTP Trieste, Italy, May 2003.
PDF version (english)
Awards
Wolfgang Hande Preis for e-Learning 2001 (together with Dr. Karin Fink) for the concept and design of the lab-courses in theoretical chemistry and biochemistry in Bochum.- Press release of the Ruhr-Uni Bochum (german).
- Article in university newspaper 'Rubens' (german)
PDF version (german)
Notable Events
Fall 2002:The largest in-house compute resource of the Lehrstuhl für Theoretische Chemie, a 76-node dual AMD-Athlon Cluster with a SCI 2D-torus high-speed interconnect, enters the Top500 list of the fastest supercomputers worldwide with a ranking of 302 using the largest availble network of 64-nodes.
- Press release of the Ruhr-Uni Bochum (german).
- Article in regional newspaper Westdeutsche Allgemeine Zeitung (WAZ)
PDF version (german)- Article in university newspaper add-on RUBbits (german)
PDF version (german)- Article in Heise News-Ticker (german)
- Benchmark results (High-Performance Linpack), that led to the Top500 ranking:
Disclaimer / Author of this page: Axel.Kohlmeyer@theochem.ruhr-uni-bochum.de
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