Bulletin of the American Physical Society

APS March Meeting 2017

Volume 62, Number 4

Monday–Friday, March 13–17, 2017; New Orleans, Louisiana

Session Index

Session Y32: Computational Discovery and Design of Novel Materials XIII	Show Abstracts
Sponsoring Units: DMP DCOMP Chair: Darshana Wickramaratne, University of California, Santa Barbara Room: 295

Friday, March 17, 2017 11:15AM - 11:27AM		Y32.00001: Improving thermal conductivities of nanotube composites: by end functionalization Timothy Burt, Matthew Houck, Kieran Mullen, Daniel Glatzhofer Preview Abstract
Friday, March 17, 2017 11:27AM - 11:39AM		Y32.00002: Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems. Matias Soto, Enrique Barrera Preview Abstract
Friday, March 17, 2017 11:39AM - 11:51AM		Y32.00003: Development of a multi-space constrained density functional theory approach and its application to graphene-based vertical transistors Han Seul Kim, Yong-Hoon Kim Preview Abstract
Friday, March 17, 2017 11:51AM - 12:03PM		Y32.00004: Theoretical and Experimental Studies of Functionalized Carbon Nanotubes for Improved Thermal Conductivity Alexander Kerr, Timothy Burt, Kieran Mullen, Daniel Glatzhofer, Matthew Houck, Paul Huang Preview Abstract
Friday, March 17, 2017 12:03PM - 12:15PM		Y32.00005: Hepta-graphene: tunable band gap in a graphitic layer Alejandro Lopez-Bezanilla, Ivar Martin, Peter Littlewood Preview Abstract
Friday, March 17, 2017 12:15PM - 12:27PM		Y32.00006: A first step towards Understanding CZTS $\Sigma $3 (112) family grain boundaries Man Hoi Wong, Kin Fai Tse, Junyi Zhu Preview Abstract
Friday, March 17, 2017 12:27PM - 12:39PM		Y32.00007: Investigating Cu Grain Boundary Oxidation via Density Functional Theory, Reactive Force Fields, and Experiment Matthew Curnan, Wissam Saidi, Christopher Andolina, Judith Yang Preview Abstract
Friday, March 17, 2017 12:39PM - 12:51PM		Y32.00008: Screw-Dislocated Level Structure of Graphene Potential Wells Daniel Walkup, Joseph Stroscio Preview Abstract
Friday, March 17, 2017 12:51PM - 1:03PM		Y32.00009: Band Structure and Topological Properties of Graphene in a Superlattice Spin Exchange Field H.A. Fertig, Luis Brey, A.R. Carvalho Preview Abstract
Friday, March 17, 2017 1:03PM - 1:15PM		Y32.00010: Structure prediction of Cu-Pt nanocatalysts using a cluster expansion Chenyang Li, Tim Mueller Preview Abstract
Friday, March 17, 2017 1:15PM - 1:27PM		Y32.00011: Structural evolution, growth and stability of metal titanium clusters. Hasani Chauke, Tshegofatso Phaahla, Phuti Ngoepe, Richard Catlow Preview Abstract
Friday, March 17, 2017 1:27PM - 1:39PM		Y32.00012: Interplay between chemical and electronic properties of native oxides at photoelectrochemical interfaces Tuan Anh Pham, Xueqiang Zhang, Brandon Wood, Sylwia Ptasinska, Tadashi Ogitsu Preview Abstract
Friday, March 17, 2017 1:39PM - 1:51PM		Y32.00013: Tuning the structural and electronic properties of heterogeneous chalcogenide nanostructures Federico Giberti, Marton Voros, Giulia Galli Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2017

Volume 62, Number 4

Monday–Friday, March 13–17, 2017; New Orleans, Louisiana

Session Index

Session Y32: Computational Discovery and Design of Novel Materials XIII

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