Annual Report 2011 - CSCS

22
Molecular modelling of functional anion-π complexes, Jiri
Mareda (Chemistry, 0.4 Mio CPU h)
University of Basel
Structure, dynamics, and function of membrane transport
proteins, Simon Bernèche (Biological Sciences, 2.4 Mio CPU h)
The aftermath of neutron star mergers and the neutrino
driven wind, Ruben Cabezon (Astrophysics, 0.8 Mio CPU h)
Structure prediction of clusters, solids and surfaces, Stefan
Goedecker (Nanoscience, 2.0 Mio CPU h)
Sensitivity of multi-dimensional supernova models with respect
to nuclear input physics, Matthias Liebendörfer (Astrophysics,
1.8 Mio CPU h)
The role of dimerization in protein activation and signalling,
Markus Meuwly (Chemistry, 0.2 Mio CPU h)
Maximum likelihood-based classification reconstruction in
three dimensional cryo-electron microscopy, Henning Stahlberg
(Biological Sciences, 2.5 Mio CPU h)
3D models for supernovae dynamics and stellar jet formation,
Nicolas Vasset (Astrophysics, 1.0 Mio CPU h)
University of Bern
Chemical climate change during the past 400 years (ccc400),
Stefan Brönnimann (Climate, 1.0 Mio CPU h)
CARBOFEED (Modelling CARBOn Cycle Climate FEEDbacks),
Fortunat Joos (Climate, 0.4 Mio CPU h)
Achievements of MONALISA III, Christoph Raible (Climate, 1.2
Mio CPU h)
Coupled atmosphere-ocean carbon cycle simulation from 850
to 2100 A.D. - A Swiss PMIP III contribution, Christoph Raible
(Climate, 4.7 Mio CPU h)
University of Cambridge
Full CI quantum Monte Carlo studies of molecular dissociation
energies, Ali Alavi (Chemistry, 2.0 Mio CPU h)
University of Zurich
Numerical simulation of nonoptimal dynamic equilibrium
models, Zhigang Feng (Economics, 0.1 Mio CPU h)
Boron nitride nanomesh for guided self-assembly of molecular
arrays in solution, Jürg Hutter (Chemistry, 6.0 Mio CPU h)
CP2K program development, Jürg Hutter (Chemistry, 0.6 Mio
CPU h)
Connecting mergers of supermassive black holes and their
formation in hierarchical galaxy assembly - II: Cosmological
simulations with realistic host galaxies, Lucio Mayer (Astrophysics,
2.2 Mio CPU h)
BATS: The first simulation of all luminous structures in the
universe, Darren Reed (Astrophysics, 2.5 Mio CPU h)
The Hecto Lactea simulation: 100 high-resolution Milky Way
analog halos, Darren Reed (Astrophysics, 2.0 Mio CPU h)
Galaxy formation and fault tolerant computing, Romain
Teyssier (Astrophysics, 4.2 Mio CPU h)
Applications of novel AIMD methods, Joost VandeVondele
(Chemistry, 5.0 Mio CPU h)
Predicting accurate energies beyond DFT: From molecular
nanojunctions to OLEDs applications, Laura Zoppi (Materials
Science, 0.7 Mio CPU h)
Università della Svizzera italiana
Metadynamics study of the conformational behaviour of
NK1 fragment of the hepatocyte growth factor, Alessandro
Barducci (Biological Sciences, 0.5 Mio CPU h)
Neural Network interatomic potentials for phase change materials,
Sebastiano Caravati (Materials Science, 2.4 Mio CPU h)
Elucidating mechanisms of DNA repair using well-tempered
metadynamics, Ali Hassanali (Biological Sciences, 1.0 Mio CPU h)
Simulation of the docking/undocking process of a series of
inhibitors in the two isoforms of COX enzyme, Vittorio Limongelli
(Biological Sciences, 0.6 Mio CPU h)