Wednesday, March 16, 2016
8:00AM - 8:12AM
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K22.00001: An Automated Application Framework to Model Disordered Materials Based on a High Throughput First Principles Approach
Corey Oses, Kesong Yang, Stefano Curtarolo
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Wednesday, March 16, 2016
8:12AM - 8:24AM
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K22.00002: An Extensive Database of Electronic Structure Calculations between Transition Metals
Shereef Sayed, Dimitrios Papaconstantopoulos
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Wednesday, March 16, 2016
8:24AM - 8:36AM
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K22.00003: High throughput ab-intio modeling of proton transport in solid electrolytes
Janakiraman Balachandran, Lianshan Lin, Panchapakesan Ganesh
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Wednesday, March 16, 2016
8:36AM - 8:48AM
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K22.00004: From organized high throughput data to phenomenological theory: The example of dielectric breakdown
Chiho Kim, Ghanshyam Pilania, Rampi Ramprasad
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Wednesday, March 16, 2016
8:48AM - 9:00AM
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K22.00005: The Robustness of Cluster Expansion: Assessing the Role of Relaxation
Andrew H. Nguyen, Conrad W. Rosenbrock, Gus L. W. Hart
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Wednesday, March 16, 2016
9:00AM - 9:12AM
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K22.00006: The New NRL Crystallographic Database
Michael Mehl, Stefano Curtarolo, David Hicks, Cormac Toher, Ohad Levy, Gus Hart
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Wednesday, March 16, 2016
9:12AM - 9:24AM
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K22.00007: First-principles determination of low-energy structures in epitaxially-strained perovskite SrMnO$_{3}$
Jialan Zhang, Karin Rabe
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Wednesday, March 16, 2016
9:24AM - 9:36AM
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K22.00008: Finding new ternary transition metal selenides and sulphides
Awadhesh Narayan, Ankita Bhutani, James N. Eckstein, Daniel P. Shoemaker, Lucas K. Wagner
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Wednesday, March 16, 2016
9:36AM - 9:48AM
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K22.00009: High-Throughput Identification of Unique Structure Prototypes in the Inorganic Crystal Structure Database
David Hicks, Cormac Toher, Ohad Levy, Stefano Curtarolo
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Wednesday, March 16, 2016
9:48AM - 10:00AM
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K22.00010: Prediction of the first stable compound with flat hexagonal tin layers
Junping Shao, Clement Beaufils, Aleksey Kolmogorov
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Wednesday, March 16, 2016
10:00AM - 10:12AM
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K22.00011: Can k-point integration for metals be dramatically improved?
Gus Hart, Jeremy Jorgensen, Priya Gopal, Marco Buongiorno-Nardelli
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Wednesday, March 16, 2016
10:12AM - 10:24AM
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K22.00012: The Quantum Monte Carlo Database: towards high-accuracy and high-throughput calculation of material properties~
Joshua Schiller, Raymond Plante, Lucas Wagner, Elif Ertekin
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Wednesday, March 16, 2016
10:24AM - 10:36AM
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K22.00013: \textbf{Predictive modeling of surface morphology of multicomponent catalysts for their optimum performance}
Altaf Karim, Syed Islamuddin Shah
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Wednesday, March 16, 2016
10:36AM - 10:48AM
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K22.00014: \textbf{Doping Li and K into Na}$_{\mathrm{\mathbf{2}}}$\textbf{ZrO}$_{\mathrm{\mathbf{3}}}$\textbf{ Sorbent to Improve Its CO}$_{\mathrm{\mathbf{2}}}$\textbf{ Capture Capability}
Yuhua Duan
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