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Scientific, Technical & HPC life sciences
| The expertise at ZRL in computational physics
and chemistry with applications in materials science and biochemistry is
recognized throughout the world. This activity involves diverse technical
steps: |
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development of new algorithms, |
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code optimization, particularly for massive parallel
computing, |
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data analysis, |
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selected applications aimed at unraveling the physics and chemistry of
the systems under investigation, |
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virtual design of novel materials for advanced technologies, |
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development of interfaces for Grid computing. |
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The basic computer code used for our calculations is CPMD*. The code
has been optimized for all IBM platforms, particularly Power4, power Linux
and Blue Gene/L (see parallel computing).
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| *Car-Parrinello molecular dynamics,
© IBM Corp. 1990-2004 and MPI für Festkörperforschung,
Stuttgart, Germany, 1997-2001. |
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During the past 10 years we have established scientific collaborations
in the form of either joint research projects or consultancy agreements
with researchers at a number of industrial labs. In particular,
they include Hoechst AG, now Aventis (Germany), Ford Research, Michigan
(USA), Organon — Akzo Nobel Pharma, (The Netherlands), Nestlé
Research, (Switzerland), Mitsubishi Chemical (Japan), Merck Research,
New Jersey (USA).
For joint publications, see:
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L. J. Munro, A. Curioni, W. Andreoni, Ch. Yeretzian, and H. Watzke
"The Elusiveness of Coffee Aroma: New Insights from a Non-Empirical
Approach"
J. Agricultural and Food Chem. 51, 3092-3096 (2003). |
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T. Mordasini, A. Curioni, R. Bursi, and W. Andreoni
"The Binding Mode of Progesterone to its Receptor from Molecular
Dynamics Simulations"
ChemBioChem 4, 155-161 (2003). |
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K.C. Hass, W.F. Schneider, A. Curioni, and W. Andreoni
"Molecular Dynamics Simulations of H2O
on a-Al2O3
(0001)"
J. Phys. Chem. B 104, 5527-5540 (2000). |
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K.C. Hass, W.F. Schneider, A. Curioni, and W. Andreoni
"The Chemistry of Water on Alumina Surfaces: Reaction Dynamics
from First Principles"
Science 282(5387), 265-268 (1998). |
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A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M.
Parrinello
"Density Functional Theory-Based Molecular Dynamics Simulation
of Acid-Catalyzed Chemical Reactions in Liquid Trioxane"
J. Am. Chem. Soc. 119(31), 7218-7229 (1997). |
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A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, M. Parrinello
"Density-Functional-Theory-Based Molecular Dynamics Study of
1,3,5-Trioxane and 1,3-Dioxolane Protolysis"
J. Amer. Chem. Soc. 116 (1994) 11251-11255. |
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