Computational Discovery and Design of Novel Materials XIII
ORAL · Y32 ·
Presentations
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Improving thermal conductivities of nanotube composites: by end functionalization
ORAL
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Authors
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Timothy Burt
- Homer L. Dodge Dept. of Physics and Astronomy, University of Oklahoma
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Matthew Houck
- Department of Chemistry and Biochemistry, University of Oklahoma
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Kieran Mullen
- Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma
- Homer L. Dodge Dept. of Physics and Astronomy, University of Oklahoma
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Daniel Glatzhofer
- Department of Chemistry and Biochemistry, University of Oklahoma
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Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.
ORAL
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Authors
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Matias Soto
- Rice Univ
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Enrique Barrera
- Rice Univ
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Development of a multi-space constrained density functional theory approach and its application to graphene-based vertical transistors
ORAL
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Authors
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Han Seul Kim
- Korea Advanced Institute of Science & Technology
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Yong-Hoon Kim
- Korea Advanced Institute of Science & Technology
- Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology, Daejeon, 305-701, Korea
- Korea Advanced Institute of Science and Technology
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Theoretical and Experimental Studies of Functionalized Carbon Nanotubes for Improved Thermal Conductivity
ORAL
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Authors
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Alexander Kerr
- Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma
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Timothy Burt
- Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma
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Kieran Mullen
- Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma
- Homer L. Dodge Dept. of Physics and Astronomy, University of Oklahoma
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Daniel Glatzhofer
- Department of Chemistry and Biochemistry, University of Oklahoma
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Matthew Houck
- Department of Chemistry and Biochemistry, University of Oklahoma
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Paul Huang
- School of Chemical, Biological and Materials Engineering, University of Oklahoma
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Hepta-graphene: tunable band gap in a graphitic layer
ORAL
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Authors
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Alejandro Lopez-Bezanilla
- Argonne Natl Lab
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Ivar Martin
- Argonne Natl Lab
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Peter Littlewood
- Argonne Natl Lab
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A first step towards Understanding CZTS $\Sigma $3 (112) family grain boundaries
ORAL
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Authors
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Manhoi Wong
- Chinese University of Hong Kong
- Chinese Univ of Hong Kong
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Kin Fai Tse
- Chinese University of Hong Kong
- Chinese Univ of Hong Kong
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Junyi Zhu
- Chinese University of Hong Kong
- Chinese Univ of Hong Kong
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Investigating Cu Grain Boundary Oxidation via Density Functional Theory, Reactive Force Fields, and Experiment
ORAL
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Authors
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Matthew Curnan
- University of Pittsburgh, Pittsburgh, PA
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Wissam A. Saidi
- University of Pittsburgh, Pittsburgh, PA
- University of Pittsburgh
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Christopher Andolina
- University of Pittsburgh, Pittsburgh, PA
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Judith Yang
- University of Pittsburgh, Pittsburgh, PA
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Screw-Dislocated Level Structure of Graphene Potential Wells
ORAL
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Authors
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Daniel Walkup
- Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD 20899, USA; Maryland NanoCenter, University of Maryland, College Park, MD 20742
- NIST
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Joseph Stroscio
- Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD 20899, USA
- The National Institute Of Standards And Technology
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Band Structure and Topological Properties of Graphene in a Superlattice Spin Exchange Field
ORAL
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Authors
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Herbert Fertig
- Indiana University
- Indiana Univ - Bloomington
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Luis Brey
- Instituto de Ciencia de Materiales, Spain
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A.R. Carvalho
- Universidade Federal Fluminense, Brazil
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Structure prediction of Cu-Pt nanocatalysts using a cluster expansion
ORAL
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Authors
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Chenyang Li
- Johns Hopkins University
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Tim Mueller
- Johns Hopkins University
- Johns Hopkins University Whiting School of Engineering
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Structural evolution, growth and stability of metal titanium clusters.
ORAL
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Authors
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Hasani Chauke
- Materials Modelling Centre, University of Limpopo, Department of Physics, Private Bag x1106,Sovenga.
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Tshegofatso Phaahla
- Materials Modelling Centre, University of Limpopo, Department of Physics, Private Bag x1106,Sovenga.
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Phuti Ngoepe
- Materials Modelling Centre, University of Limpopo, Department of Physics, Private Bag x1106,Sovenga.
- Unviersity of Limpopo, Sovenga, 0727, South Africa
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Richard Catlow
- Centre for Material Research, University College London, Department of Chemistry, Gower Street, London, WC1E6BT
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Interplay between chemical and electronic properties of native oxides at photoelectrochemical interfaces
ORAL
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Authors
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Tuan Anh Pham
- Lawrence Livermore National Laboratory
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Xueqiang Zhang
- University of Notre Dame
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Brandon Wood
- Lawrence Livermore National Laboratory
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Sylwia Ptasinska
- University of Notre Dame
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Tadashi Ogitsu
- Lawrence Livermore National Laboratory
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Tuning the structural and electronic properties of heterogeneous chalcogenide nanostructures
ORAL
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Authors
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Federico Giberti
- Univ of Chicago
- Institute for Molecular Engineering, University of Chicago
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Marton Voros
- Argonne National Laboratory
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Giulia Galli
- Univ of Chicago and Argonne National Laboratory
- Univ of Chicago
- University of Chicago; Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab
- Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL
- Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab
- University of Chicago, Chicago, IL 60637, USA
- The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory
- Argonne National Laboratory and University of Chicago
- Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory
- University of Chicago
- The University of Chicago
- University of Chicago and Argonne National Laboratory
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