Workshop IV: Physical Frameworks for Sampling Chemical Compound Space

May 16 - 20, 2011

Schedule


Monday, May 16, 2011

9:00 - 9:50
10:15 - 11:05
Dario Alfe (University College London)

Composition of the Earth's core from ab-initio calculation of chemical potentials
Presentation (PowerPoint File)

11:30 - 12:20

To Be Announced

2:30 - 3:20
4:00 - 4:50

Tuesday, May 17, 2011

9:00 - 9:50
10:15 - 11:05
11:30 - 12:20
2:00 - 2:50
Alejandro Toro-Labbe (Pontificia Universidad Catolica de Chile)

Toward a Complete Characterization of the Mechanism of Chemical Reactions

3:15 - 4:05
Ping Liu (Brookhaven National Laboratory)

Theoretical insight into heterogeneous catalysis

4:30 - 5:20

Wednesday, May 18, 2011

9:00 - 9:50
Herschel Rabitz (Princeton University)

Why is Chemical Synthesis and Property Optimization Easier than Expected?

10:15 - 11:05
11:30 - 12:20
Peter Wipf (University of Pittsburgh)

Synthetic Explorations of Heterocyclic Diversity
PDF Presentation

2:00 - 2:50
Clemence Corminboeuf (École Polytechnique Fédérale de Lausanne (EPFL))

Computational Design of Molecular Properties: Spotlight on Accuracy and Electronic Tuning

3:15 - 4:05
Ivano Tavernelli (École Polytechnique Fédérale de Lausanne (EPFL))

Ab-initio methods for molecular design

4:30 - 5:20

Thursday, May 19, 2011

9:00 - 9:50
10:15 - 11:05
11:30 - 12:20
2:30 - 3:20
Marialore Sulpizi (Johannes Gutenberg-Universität Mainz)

Structure and reactivity of interfaces from Density-Functional Theory simulations

4:00 - 4:50
Markus Reiher (Swiss Federal Institute of Technology of Zurich)

The Inverse Quantum Chemical Approach to Molecular Vibrational Properties
PDF Presentation


Friday, May 20, 2011

9:00 - 9:50
10:15 - 11:05
Michael Deem (Rice University)

A Database of New Zeolite-Like Materials
Presentation (PowerPoint File)

11:30 - 12:20
Olivier Michielin (Swiss Institute of Bioinformatics)

Exploring the chemical space of small molecule cancer therapies using a fragment based approach

2:30 - 3:20
Sameer Varma (Illinois Institute of Technology)

Biological mechanisms for exploiting chemical diversity
PDF Presentation

4:00 - 4:50