Scientific Program

DAY

2

Sept. 19

DAY

3

Sept. 20

 

Wednesday, September 19

Erich Wimmer, Introductory Remarks

9:00 - 9:10 am

Joachim Sauer, Humboldt University, Berlin, Germany

Computational Catalysis: The Standard Model and Beyond

9:10 - 9:50 am

Georg Kresse and Martijn Marsman, University of Vienna, Austria

New Developments of VASP

9:50 - 10:30 am

Coffee break

10:30 - 10:50 am

Kenneth Jordan, University of Pittsburgh, Pennsylvania, USA

Quantum Monte Carlo Methods for Accurate Interaction Energies 

10:50 - 11:30 am

James Kaduk, Poly Crystallography, Inc., Chicago, IL, USA

Crystal Structures of Large-Volume Pharmaceuticals

11:30 - 12:10 pm

Lunch

12:10 - 1:30 pm

Gregor Vonbun-Feldbauer, Hamburg University of Technology, Germany

Cluster Expansion - A Versatile Method in Computational Materials Science

1:30 - 2:10 pm

Gus Hart, Brigham-Young University, Salt Lake City, Utah, USA

Machine Learning and Materials Discovery

2:10 - 2:50 pm

Coffee Break

2:50 - 3:10 pm

Clint Geller, Bettis Atomic Power Laboratory, Pittsburgh, PA, USA

Multi-scale Multi-physics Materials Modeling in an Engineering Context

3:10 - 3:50 pm

Erik Mader, Electric Power Research Institute (EPRI), Palo Alto, CA, USA

EPRI’s Goal of Accelerating the Development of Advanced Reactor Materials Using Modeling & Simulation

3:50 - 4:30 pm

Leonardo Spanu, Shell Technology Center, Houston, TX, USA

Beyond the Hype: What Can Simulations Still Teach Us about Catalysts

4:30 - 5:10 pm

 

Thursday, September 20

Marianna Yiannourakou, Materials Design, Inc.

Property Prediction for Industrial Fluids Using Molecular Modeling: From Gases to Glasses

9:00 - 9:40 am

Adri van Duin, Pennsylvania State University, USA

Applications of the ReaxFF Force Field for Identifying Reactive Properties for Complex Materials and Interfaces

9:40 - 10:20 am

Coffee break

10:20 - 10:40

Berend Smit, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland and University of California at Berkeley, CA, USA

The Nanoporous Materials Genome in Action

10:40 - 11:20 am

Discussion and Conclusions

11:20 - 12:30 am

Lunch 

12:30 - 2:00 pm

Informal Discussions between MD and Customers

2:00 - 4:00 pm

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