Focus Session: Computational Design of Materials - Nanostructured and Energy Materials

Presentations

• The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using first-principles electronic structure theory

  ORAL

  Feb. 27, 2012, 11:15 AM – Feb. 27, 2012, 11:27 AM

  Authors

  • Johannes Hachmann

    • Harvard University

  • Roberto Olivares-Amaya

    • Harvard University

  • Sule Atahan-Evrenk

    • Harvard University

  • Carlos Amador-Bedolla

    • Universidad Nacional Autonoma de Mexico

  • Alan Aspuru-Guzik

    • Harvard University

  View abstract →

• The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using cheminformatics, machine learning, and pattern recognition

  ORAL

  Feb. 27, 2012, 11:27 AM – Feb. 27, 2012, 11:39 AM

  Authors

  • Roberto Olivares-Amaya

    • Harvard University

  • Johannes Hachmann

    • Harvard University

  • Carlos Amador-Bedolla

    • Universidad Nacional Aut\'onoma de M\'exico

  • Aidan Daly

    • Harvard University

  • Adrian Jinich

    • Harvard University

  • Sule Atahan-Evrenk

    • Harvard University

  • Sergio Boixo

    • USC- ISI
    • University of Southern California

  • Al\'an Aspuru-Guzik

    • Harvard University
    • Department of Chemistry and Chemical Biology, Harvard University
    • Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA

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• Thermodynamic Stability of Semiconductors for Photocatalytic Water Splitting

  ORAL

  Feb. 27, 2012, 11:39 AM – Feb. 27, 2012, 11:51 AM

  Authors

  • Shiyou Chen

    • Lawrence Berkeley National Laboratory

  • Lin-Wang Wang

    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Materials Sciences Division, LBNL
    • Material Science Division, Lawrence Berkeley National Lab, Berkeley, CA, 94720
    • Lawrence Berkeley National Laboratory

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• Rational design of competitive electrocatalysts for the oxygen reduction reaction in hydrogen fuel cells

  ORAL

  Feb. 27, 2012, 11:51 AM – Feb. 27, 2012, 12:03 PM

  Authors

  • Sergey Stolbov

    • University of Central Florida Physics Department

  • Marisol Alc\'antara Ortigoza

    • Karlsruher Institut f\"ur Technologie, Institut f\"ur Festk\"orperphysik, Karlsruhe, Germany

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• First principles design of the Pd/Co/Pd sandwich-like structure as a promising electrocatalyst for the oxygen reduction reaction on hydrogen fuel cell cathode

  ORAL

  Feb. 27, 2012, 12:03 PM – Feb. 27, 2012, 12:15 PM

  Authors

  • Sebastian Zuluaga

    • University of Central Florida

  • Sergey Stolbov

    • University of Central Florida

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• Computational Design of Co-Doping Method for Indium-Reduced Chalcopyrite-Type Photovoltaic Materials

  ORAL

  Feb. 27, 2012, 12:15 PM – Feb. 27, 2012, 12:27 PM

  Authors

  • Kazunori Sato

    • Graduate School of Engineering Science, Osaka University and PRESTO-JST
    • Graduate School of Engineering Science, Osaka University, PRESTO-JST
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

  • Yoshimasa Tani

    • Graduate School of Engineering Science, Osaka University

  • Hiroshi Katayama-Yoshida

    • Graduate School of Engineering Science, Osaka University
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

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• Effect of carbon and nitrogen doping on the structure of amorphous GeTe phase change material

  ORAL

  Feb. 27, 2012, 12:27 PM – Feb. 27, 2012, 12:39 PM

  Authors

  • Jean-Yves Raty

    • University of Liege
    • Physics Department B5, University of Liege, 4000 Sart-Tilman Belgium

  • Giada Ghezzi

    • CEA-Leti, Minatec, 17 rue des Martyrs, 38054 Grenoble, France

  • Sylvain Maitrejean

    • CEA-Leti, Minatec, 17 rue des Martyrs, 38054 Grenoble, France

  • Pierre No\'e

    • CEA-Leti, Minatec, 17 rue des Martyrs, 38054 Grenoble, France

  • Anne Roule

    • CEA-Leti, Minatec, 17 rue des Martyrs, 38054 Grenoble, France

  • Christophe Bichara

    • CINaM-CNRS, Campus de Luminy, Case 913, 13288 Marseille Cedex 9, France

  • Fran\c{c}oise Hippert

    • LMPG-Grenoble, Minatec 3, Parvis L. N\'eel, 38016 Grenoble, France

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• Towards Efficient Solar Cells: Optimizing Non-Equilibrium Hyperdoping Methods

  ORAL

  Feb. 27, 2012, 12:39 PM – Feb. 27, 2012, 12:51 PM

  Authors

  • Tobias M. Schneider

    • Harvard School of Engineering and Applied Sciences

  • Michael P. Brenner

    • Harvard SEAS
    • Harvard School of Engineering and Applied Sciences
    • School of Engineering and Applied Sciences, Harvard University

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• First-Principles Materials Design of Chalcopyrite-Type Photovoltaic Materials with Self-Organized Nano-Structures

  ORAL

  Feb. 27, 2012, 12:51 PM – Feb. 27, 2012, 1:03 PM

  Authors

  • Yoshimasa Tani

    • Graduate School of Engineering Science, Osaka University

  • Kazunori Sato

    • Graduate School of Engineering Science, Osaka University and PRESTO-JST
    • Graduate School of Engineering Science, Osaka University, PRESTO-JST
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

  • Hiroshi Katayama-Yoshida

    • Graduate School of Engineering Science, Osaka University
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

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• Computational Nano-materials Design of Self-Organized Cd(Te,S) and Cd(Te,Se)Type II Nanowire (Konbu-Phase) by Spinodal Nano-Decomposition for High-Efficiency Photovoltaic Solar-Cells

  ORAL

  Feb. 27, 2012, 1:03 PM – Feb. 27, 2012, 1:15 PM

  Authors

  • Hiroshi Katayama-Yoshida

    • Graduate School of Engineering Science, Osaka University
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

  • Masamune Oshitani

    • Graduate School of Engineering Science, Osaka University

  • Kazunori Sato

    • Graduate School of Engineering Science, Osaka University and PRESTO-JST
    • Graduate School of Engineering Science, Osaka University, PRESTO-JST
    • Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
    • Grad. School of Eng. Sci., Osaka Univ.

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• Half-Heusler semiconductors as piezoelectrics

  ORAL

  Feb. 27, 2012, 1:15 PM – Feb. 27, 2012, 1:27 PM

  Authors

  • Anindya Roy

    • UC Santa Barbara

  • Joseph W. Bennett

    • Rutgers University

  • Karin M. Rabe

    • Rutgers University

  • David Vanderbilt

    • Rutgers University

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• Oxygen transport in ceria: a first-principles study

  ORAL

  Feb. 27, 2012, 1:27 PM – Feb. 27, 2012, 1:39 PM

  Authors

  • Simak Sergei

    • Linkoping University, Linkoping, Sweden
    • IFM, Link\"oping University, Sweden

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• First Principles Optical Absorption Spectra of Organic Molecules Adsorbed on Titania Nanoparticles

  ORAL

  Feb. 27, 2012, 1:39 PM – Feb. 27, 2012, 1:51 PM

  Authors

  • Kopinjol Baishya

    • University of Illinois at Chicago

  • Serdar Ogut

    • University of Illinois at Chicago

  • Ersen Mete

    • Balikesir University

  • Oguz Gulseren

    • Bilkent University

  • Sinasi Ellialtioglu

    • Middle East Technical University, Turkey

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• Stoichiometric anti-phase boundaries in monolayer boron-nitride

  ORAL

  Feb. 27, 2012, 1:51 PM – Feb. 27, 2012, 2:03 PM

  Authors

  • Simone S. Alexandre

    • U. F. Minas Gerais - Brazil

  • Lidia C. Gomes

    • U. F. Minas Gerais - Brazil

  • Helio Chacham

    • U. F. Minas Gerais - Brazil

  • Ricardo W. Nunes

    • U. F. Minas Gerais - Brazil

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• Understanding Heat Dissipation in Carbon Nanotube Resonators: New Insights from Molecular Dynamics Simulation

  ORAL

  Feb. 27, 2012, 2:03 PM – Feb. 27, 2012, 2:15 PM

  Authors

  • Rajamani Raghunathan

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139

  • P. Alex Greaney

    • School of Mechanical, Industrial and Manufacturing Engineering Oregon State University, Corvallis, OR 97331

  • Jeffrey C. Grossman

    • Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139

  View abstract →