Workshop III: Materials Design in Chemical Compound Space - IPAM

Workshop III: Materials Design in Chemical Compound Space

Part of the Long Program Navigating Chemical Compound Space for Materials and Bio Design
May 2 - 6, 2011

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, May 2, 2011

Morning Session

08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
09:00-09:50
Gerbrand Ceder (University of California, Berkeley (UC Berkeley))
Title not available
10:00-10:15
Break
10:15-11:05
Chris Wolverton (Northwestern University)
Title not available
11:15-11:30
Break
11:30-12:20
Stefano Curtarolo (Duke University)
Title not available

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Alex Zunger (National Renewable Energy Laboratory)
The Inverse Problem: Finding structures with Target Electronic Properties
15:30-16:00
Break
16:00-16:50
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Screening the Chemical Compound Space from First Principles: Accessing the Accuracy and Reliability of the Base of Multi-Scale Modeling
17:00-19:00
Reception and Poster Session (Hosted by IPAM)

Tuesday, May 3, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Tamar Seideman (Northwestern University)
Toward Coherent Control in the Nanoscale
10:00-10:15
Break
10:15-11:05
Bjork Hammer (Aarhus University)
A genetic algorithmic approach to structural optimization of supported metal particles.
11:15-11:30
Break
11:30-12:20
Joachim Sauer (Humboldt-Universität)
The support effect and the chemical composition and structure space of solid oxide catalysts

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Suljo Linic (University of Michigan)
Using electronic structure descriptors to identify new catalysts
15:30-16:00
Break
16:00-16:50
Kristin Persson (University of California, Berkeley (UC Berkeley))
Title not available

Wednesday, May 4, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Vincent Crespi (Pennsylvania State University)
Materials Design: Lessons from Photonics, Entropy and Good Old-fashioned Experience
10:00-10:15
Break
10:15-11:05
Ralf Drautz (Ruhr-Universität Bochum)
Phase stability in complex alloys
11:15-11:30
Break
11:30-12:20
Adri van Duin (Pennsylvania State University)
The ReaxFF reactive force field method: concepts, development and applications

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Richard Hennig (University of Florida)
Predicting structure formation across length scales - from crystal structures to nanoscale assembly of hybrid materials.
15:30-16:00
Break
16:00-16:50
Volker Blum (Duke University)
Pushing all-electron DFT past some old limits: Large-scale surface structure, molecules, and some serial predictions

Thursday, May 5, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Kristen Fichthorn (Pennsylvania State University)
Multi-Scale Simulations of the Growth and Assembly of Colloidal Nanoscale Materials
10:00-10:15
Break
10:15-11:05
Denis Andrienko (Max Planck Institute for Polymer Research)
Title not available
11:15-11:30
Break
11:30-12:20
Vidvuds Ozolins (University of California, Los Angeles (UCLA))
Title not available

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Emily Carter (Princeton University)
Quantum Mechanical Evaluation of Energy Conversion Materials
15:30-16:00
Break
16:00-16:50
David Sholl (Georgia Institute of Technology)
Computationally-aided development of membranes for high performance gas separations

Friday, May 6, 2011

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Steven Lustig (DuPont Central Research and Development)
Title not available
10:00-10:15
Break
10:15-11:05
Jutta Rogal (Interdisciplinary Centre for Advanced Materials Simulation (ICAMS))
Analysing reaction coordinates within the reweighted path ensemble
11:15-11:30
Break
11:30-12:35
Graeme Henkelman (University of Texas at Austin)
Title not available

Afternoon Session

12:45-14:30
Lunch (on your own)
14:30-15:20
David Rogers (Sandia National Laboratories)
Organizing Desalination Membrane Design Using Thermodynamic Cycles
15:30-16:00
Break
16:00-16:50
Sidney Yip (Massachusetts Institute of Technology)
Toward Materials Ageing
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