Bulletin of the American Physical Society

APS March Meeting 2013

Volume 58, Number 1

Monday–Friday, March 18–22, 2013; Baltimore, Maryland

Session Index

Session M5: Focus Session: Computational Discovery and Design of New Materials: Semiconductors, Molecular Systems and Interfaces	Show Abstracts
Sponsoring Units: DMP DCOMP Chair: Joerg Neugebaur, Max-Planck Institute fuer Eisenforschung Room: 301

Wednesday, March 20, 2013 8:00AM - 8:36AM		M5.00001: ReaxFF-based molecular dynamics studies on reactions at complex material surfaces Invited Speaker: Adri van Duin Preview Abstract
Wednesday, March 20, 2013 8:36AM - 8:48AM		M5.00002: Reliable Modeling of Complex Organic/Metal Interfaces Wei Liu, Sergey Filimonov, Victor G. Ruiz, Matthias Scheffler, Alexandre Tkatchenko Preview Abstract
Wednesday, March 20, 2013 8:48AM - 9:00AM		M5.00003: A High-Throughput Computational Search for New Transparent Conducting Oxides Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze Preview Abstract
Wednesday, March 20, 2013 9:00AM - 9:12AM		M5.00004: Generation and analysis of the largest ab initio database for metal borides Abram Van Der Geest, Aleksey Kolmogorov Preview Abstract
Wednesday, March 20, 2013 9:12AM - 9:48AM		M5.00005: Mechanistic Design of New Materials and Processes through Multifunctional Atomic-Scale Simulations Invited Speaker: Susan Sinnott Preview Abstract
Wednesday, March 20, 2013 9:48AM - 10:00AM		M5.00006: Towards Reliable Predictions of Molecular Materials Anthony Reilly, Alexandre Tkatchenko Preview Abstract
Wednesday, March 20, 2013 10:00AM - 10:12AM		M5.00007: Property optimization in isovalent and aliovalent semiconductor alloys based on MnO Haowei Peng, Stephan Lany Preview Abstract
Wednesday, March 20, 2013 10:12AM - 10:24AM		M5.00008: Abundant defects and defect clusters in kesterite Cu$_2$ZnSnS$_4$ and Cu$_2$ZnSnSe$_4$ Shiyou Chen, Lin-Wang Wang, Aron Walsh, Xin-Gao Gong, Su-Huai Wei Preview Abstract
Wednesday, March 20, 2013 10:24AM - 10:36AM		M5.00009: Strain Induced Photoabsorption of CuGa$_{\mathrm{1-x}}$Fe$_{\mathrm{x}}$O$_2$ M. Kylee Underwood, Barry Haycock, James Lewis, Jonathan Lekse, Christopher Matranga Preview Abstract
Wednesday, March 20, 2013 10:36AM - 10:48AM		M5.00010: Massive computational search for n-type organic semiconductors Andre Leitao Botelho, Tim Mueller Preview Abstract
Wednesday, March 20, 2013 10:48AM - 11:00AM		M5.00011: Theoretical study of LaOXS \{X=Cu, Ag\} layered oxide sulphides Kanber Lam, Giancarlo Trimarchi, Arthur J. Freeman Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2013

Volume 58, Number 1

Monday–Friday, March 18–22, 2013; Baltimore, Maryland

Session Index

Session M5: Focus Session: Computational Discovery and Design of New Materials: Semiconductors, Molecular Systems and Interfaces

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