Name: Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP
Start: 2014-11-02T04:00:00-05:00
End: 2014-11-07T17:00:00-05:00
Location: Brookhaven National Laboratory

Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP

from Sunday 2 November 2014 (04:00) to Friday 7 November 2014 (17:00)

Monday 27 October 2014
Tuesday 28 October 2014
Wednesday 29 October 2014
Thursday 30 October 2014
Friday 31 October 2014
Saturday 1 November 2014
Sunday 2 November 2014

04:00 Check-In, Lap-Top Registration and Informal Dinner
Check-In, Lap-Top Registration and Informal Dinner
04:00 - 07:00
Room: CFN, Bldg. 735, Seminar Room

Monday 3 November 2014

08:15 Breakfast
Breakfast
08:15 - 08:29
Room: CFN, Bldg. 735, Seminar Room

08:29

08:29 - 08:30
Room: CFN, Bldg. 735, Seminar Room

08:30 Welcome & Overview, Mark Hybertsen, BNL
Welcome & Overview, Mark Hybertsen, BNL
08:30 - 09:15
Room: CFN, Bldg. 735, Seminar Room

09:15 Energy Materials Challenges, Cynthia Friend, Harvard
Energy Materials Challenges, Cynthia Friend, Harvard
09:15 - 10:00
Room: CFN, Bldg. 735, Seminar Room

10:00 Break
Break
10:00 - 10:30
Room: CFN, Bldg. 735, Seminar Room

10:30 Introduction to Pseudopotentials and Electronic Structure, Phil Allen, Stony Brook University
Introduction to Pseudopotentials and Electronic Structure, Phil Allen, Stony Brook University
10:30 - 11:15
Room: CFN, Bldg. 735, Seminar Room

11:15 Introduction to Density Functional Theory, Deyu Lu, BNL
Introduction to Density Functional Theory, Deyu Lu, BNL
11:15 - 12:00
Room: CFN, Bldg. 735, Seminar Room

12:00 Lunch -- Berkner
Lunch -- Berkner
12:00 - 13:30
Room: CFN, Bldg. 735, Seminar Room

13:30 Tutorial 1: Intro to Vasp Calculations for Solids, Martijn Marsman, U.Wien
Tutorial 1: Intro to Vasp Calculations for Solids, Martijn Marsman, U.Wien
13:30 - 15:00
Room: CFN, Bldg. 735, Seminar Room

15:00 Break
Break
15:00 - 15:30
Room: CFN, Bldg. 735, Seminar Room

15:30 Tutorial 2: Intro to Vasp Calculations for Surfaces, Martijn Marsman, U. Wien
Tutorial 2: Intro to Vasp Calculations for Surfaces, Martijn Marsman, U. Wien
15:30 - 17:00
Room: CFN, Bldg. 735, Seminar Room

17:00 Dinner -- Berkner
Dinner -- Berkner
17:00 - 18:30
Room: CFN, Bldg. 735, Seminar Room
Tuesday 4 November 2014

08:15 Breakfast
Breakfast
08:15 - 08:29
Room: CFN, Bldg. 735, Seminar Room

08:29

08:29 - 08:30
Room: CFN, Bldg. 735, Seminar Room

08:30 Model catalyst studies: Design principles, Jose Rodriguez, BNL
Model catalyst studies: Design principles, Jose Rodriguez, BNL
08:30 - 09:15
Room: CFN, Bldg. 735, Seminar Room

09:15 Emerging In-Situ Experimental Capabilities in Surface Science at the CFN, Anibal Boscoboinik, BNL
Emerging In-Situ Experimental Capabilities in Surface Science at the CFN, Anibal Boscoboinik, BNL
09:15 - 10:00
Room: CFN, Bldg. 735, Seminar Room

10:00 Break
Break
10:00 - 10:30
Room: CFN, Bldg. 735, Seminar Room

10:30 DFT for Heterogeneous Catalysis, Ping Liu, BNL
DFT for Heterogeneous Catalysis, Ping Liu, BNL
10:30 - 11:15
Room: CFN, Bldg. 735, Seminar Room

11:15 Modeling Reaction Pathways, Dion Vlachos, Univ. Delaware
Modeling Reaction Pathways, Dion Vlachos, Univ. Delaware
11:15 - 12:00
Room: CFN, Bldg. 735, Seminar Room

12:00 Lunch -- Berkner
Lunch -- Berkner
12:00 - 13:30
Room: CFN, Bldg. 735, Seminar Room

13:30 Tutorial 3: Vasp Calculations for Reaction Pathways, Wei An, BNL
Tutorial 3: Vasp Calculations for Reaction Pathways, Wei An, BNL
13:30 - 15:00
Room: CFN, Bldg. 735, Seminar Room

15:00 Break
Break
15:00 - 15:30
Room: CFN, Bldg. 735, Seminar Room

15:30 Tutorial 4: Tools for Kinetic Modeling, Alexander Mironenko, Univ. Delaware
Tutorial 4: Tools for Kinetic Modeling, Alexander Mironenko, Univ. Delaware
15:30 - 17:00
Room: CFN, Bldg. 735, Seminar Room

17:00 Dinner -- Berkner
Dinner -- Berkner
17:00 - 18:30
Room: CFN, Bldg. 735, Seminar Room
Wednesday 5 November 2014

08:45 Breakfast
Breakfast
08:45 - 09:00
Room: CFN, Bldg. 735, Seminar Room

09:00

09:00 - 09:01
Room: CFN, Bldg. 735, Seminar Room

09:01 Analysis of Core Level Spectra, Mark Hybertsen, BNL
Analysis of Core Level Spectra, Mark Hybertsen, BNL
09:01 - 09:45
Room: CFN, Bldg. 735, Seminar Room

09:45 Probing Catalyst-Support Interactions Using a Combination of Experiment and Theory, Michael White, BNL & Stony Brook Univ.
Probing Catalyst-Support Interactions Using a Combination of Experiment and Theory, Michael White, BNL & Stony Brook Univ.
09:45 - 10:30
Room: CFN, Bldg. 735, Seminar Room

10:30 Break
Break
10:30 - 11:00
Room: CFN, Bldg. 735, Seminar Room

11:00 Catalyst Design with DFT, Jingguang Chen, Columbia & BNL
Catalyst Design with DFT, Jingguang Chen, Columbia & BNL
11:00 - 11:45
Room: CFN, Bldg. 735, Seminar Room

11:45 Introduction to PAW for Electronic Structure, Martijn Marsman, U. Wien
Introduction to PAW for Electronic Structure, Martijn Marsman, U. Wien
11:45 - 12:15
Room: CFN, Bldg. 735, Seminar Room

12:15 Lunch -- Berkner
Lunch -- Berkner
12:15 - 13:30
Room: CFN, Bldg. 735, Seminar Room

13:30 Tutorial 5: Vasp Calculations for Electronic Properties and Probes of Core Levels, Mark Hybertsen, BNL
Tutorial 5: Vasp Calculations for Electronic Properties and Probes of Core Levels, Mark Hybertsen, BNL
13:30 - 15:00
Room: CFN, Bldg. 735, Seminar Room

15:00 Break
Break
15:00 - 15:30
Room: CFN, Bldg. 735, Seminar Room

15:30 Break-Out Time for Informal Discussions
Break-Out Time for Informal Discussions
15:30 - 17:00
Room: CFN, Bldg. 735, Seminar Room

17:00 Dinner -- Atlantis Aquarium, Riverhead, NY
Dinner -- Atlantis Aquarium, Riverhead, NY
17:00 - 20:00
Room: CFN, Bldg. 735, Seminar Room
Thursday 6 November 2014

08:30 Breakfast
Breakfast
08:30 - 08:45
Room: CFN, Bldg. 735, Seminar Room

08:45

08:45 - 08:46
Room: CFN, Bldg. 735, Seminar Room

08:46 Materials for photocatalysis, Peter Khalifah, BNL & SBU
Materials for photocatalysis, Peter Khalifah, BNL & SBU
08:46 - 09:30
Room: CFN, Bldg. 735, Seminar Room

09:30 Transmission electron microscopy in atmospheric pressure liquids and gases, Eric Stach, BNL
Transmission electron microscopy in atmospheric pressure liquids and gases, Eric Stach, BNL
09:30 - 10:15
Room: CFN, Bldg. 735, Seminar Room

10:15 Break
Break
10:15 - 10:45
Room: CFN, Bldg. 735, Seminar Room

10:45 TiO2-Water Interface Properties, Annabella Selloni, Princeton
TiO2-Water Interface Properties, Annabella Selloni, Princeton
10:45 - 11:30
Room: CFN, Bldg. 735, Seminar Room

11:30 Photocatalytic Water Oxidation at the GaN-Water Interface, James Muckerman, BNL
Photocatalytic Water Oxidation at the GaN-Water Interface, James Muckerman, BNL
11:30 - 12:15
Room: CFN, Bldg. 735, Seminar Room

12:15 Lunch -- Berkner
Lunch -- Berkner
12:15 - 13:45
Room: CFN, Bldg. 735, Seminar Room

13:45 Tutorial 6: Vasp Calculations for Ab Initio Molecular Dynamics, Deyu Lu, BNL
Tutorial 6: Vasp Calculations for Ab Initio Molecular Dynamics, Deyu Lu, BNL
13:45 - 15:15
Room: CFN, Bldg. 735, Seminar Room

15:15 Break
Break
15:15 - 15:45
Room: CFN, Bldg. 735, Seminar Room

15:45 Tutorial 7: Vasp Calculations With Model Solvation, Neerav Kharche, BNL
Tutorial 7: Vasp Calculations With Model Solvation, Neerav Kharche, BNL
15:45 - 17:15
Room: CFN, Bldg. 735, Seminar Room

18:00 Dinner -- Berkner
Dinner -- Berkner
18:00 - 19:30
Room: CFN, Bldg. 735, Seminar Room
Friday 7 November 2014

08:30 Breakfast
Breakfast
08:30 - 08:59
Room: CFN, Bldg. 735, Seminar Room

08:59

08:59 - 09:00
Room: CFN, Bldg. 735, Seminar Room

09:00 Materials discovery for catalysis, Thomas Bligaard, SLAC
Materials discovery for catalysis, Thomas Bligaard, SLAC
09:00 - 10:00
Room: CFN, Bldg. 735, Seminar Room

10:00 Break
Break
10:00 - 10:30
Room: CFN, Bldg. 735, Seminar Room

10:30 Evolutionary Algorithms for Structure Discovery, Artem Oganov, Stony Brook Univ.
Evolutionary Algorithms for Structure Discovery, Artem Oganov, Stony Brook Univ.
10:30 - 12:00
Room: CFN, Bldg. 735, Seminar Room

12:00 Lunch -- Berkner
Lunch -- Berkner
12:00 - 13:30
Room: CFN, Bldg. 735, Seminar Room

13:30 Tutorial 8: Intro to USPEX, Oganov Group
Tutorial 8: Intro to USPEX, Oganov Group
13:30 - 15:30
Room: CFN, Bldg. 735, Seminar Room

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