Scientific Program 2019

DAY

2

Oct. 16

DAY

3

Oct. 17

 

Wednesday, October 16

Erich Wimmer, Introductory Remarks

9:00 - 9:05 am

Georg Kresse, Univerity of Vienna, Austria

Organic perovskites: from RPA to phase diagrams via machine learning

9:05 - 9:50 am

Moritz to Baben, GTT, Germany

Assessing phase stability with respect to competing phases

9:50 - 10:30 am

Coffee break

10:30 - 10:50 am

Antoine Claisse, Westinghouse, Sweden

Atomistic Modeling at Westinghouse - Needs and Perspectives

10:50 - 11:30 am

Richard W. Smith, Naval Nuclear Laboratory, USA

New potentials for Zr/h: Collaboration with Materials Design, Inc.

11:30 - 12:10 pm

Photograph and Lunch

12:10 - 2:00 pm

Veronique Lachet, IF-EN, France

Thermo-physical properties of U1-yPuyO2 MOX fuel using classical Monte Carlo simulations

2:00 - 2:20 pm

Krzysztof Parlinski, University of Cracow, Poland

Phonon anharmonicity from ab initio calculations

2:20 - 3:00 pm

Stéphane Brice Olou’ou Guifo, Volkswagon, Germany

Computational design of advanced energy materials for automotive engineering

3:00 - 3:30 pm

Coffee Break

3:30 - 4:00 pm

Richard Catlow, Royal Society, UK

Computer modeling of nano-particulate, microporous, and photo-active catalysts

4:00 - 4:40 pm

James J.P. Stewart, Stewart Computational Chemistry, USA

A worked example of how Computational Chemistry can help in solving an important and difficult problem

4:40 - 5:20 pm

UGM Dinner

7:00 - 10:00 pm

 

Thursday, October 17

Ryan Thomas, Honeywell, USA

First-Principles Investigation of Hydrogen Trapping in Chemistry Dependent Vacancies of FeCrNi Alloys

9:00 - 9:20 am

Wes Everhart, Honeywell, USA

Applications of DFT to the ductility of intermetallic alloys

9:20 - 9:40 am

Marianna Yiannourakou, Materials Design, France

Predicting and Understanding Properties of Fluids with MedeA

9:40 - 10:20 am

Coffee break

10:20 - 10:40

Arthur France-Lanord, MIT, USA

TIon transport in polymer electrolytes: from theory to machine learning

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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