Computational Materials Design and Discovery -- Catalysis and Electronic Structure

Presentations

• Computational design of (electro-)catalysts

  Invited

  March 7, 2019, 8:00 AM – March 7, 2019, 8:36 AM

  Presenters

  • Andrew Peterson

    • School of Engineering, Brown University

  Authors

  • Andrew Peterson

    • School of Engineering, Brown University

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• Two-Dimensional Phases of Robust CO2 Reduction Photocatalysts

  ORAL

  March 7, 2019, 8:36 AM – March 7, 2019, 8:48 AM

  Presenters

  • Steven Torrisi

    • Harvard University
    • Physics, Harvard University

  Authors

  • Steven Torrisi

    • Harvard University
    • Physics, Harvard University

  • Arunima Singh

    • Physics, Arizona State University

  • Joseph Montoya

    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Kristin Persson

    • Energy Technologies Area, Lawrence Berkeley National Laboratory
    • Materials Science and Engineering, University of California, Berkeley

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• Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis

  ORAL

  March 7, 2019, 8:48 AM – March 7, 2019, 9:00 AM

  Presenters

  • Liujiang Zhou

    • Los Alamos National Laboratory

  Authors

  • Liujiang Zhou

    • Los Alamos National Laboratory

  • Sergei Tretiak

    • LANL
    • Los Alamos National Laboratory

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• Exploring PtX_nY_(2-n) (X, Y= S, Se and Te ; 0≤n≤2) monolayers: Is Janus PtXY the most favorable one?

  ORAL

  March 7, 2019, 9:00 AM – March 7, 2019, 9:12 AM

  Presenters

  • Fatih Ersan

    • University of Maryland, Baltimore County

  Authors

  • Fatih Ersan

    • University of Maryland, Baltimore County

  • Can Ataca

    • University of Maryland, Baltimore County
    • Univ of Maryland-Baltimore County

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• Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis

  ORAL

  March 7, 2019, 9:12 AM – March 7, 2019, 9:24 AM

  Presenters

  • Stefano Dal Forno

    • Imperial College London

  Authors

  • Luigi Ranno

    • Imperial College London

  • Stefano Dal Forno

    • Imperial College London

  • Johannes Lischner

    • Imperial College London
    • Department of Materials and Department of Physics, Imperial College London

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• Electronic and optical properties of 3d-4d double perovskite Sr2VNbO6: a first-principles DFT+DMFT study

  ORAL

  March 7, 2019, 9:24 AM – March 7, 2019, 9:36 AM

  Presenters

  • Arpita Paul

    • University of Minnesota

  Authors

  • Arpita Paul

    • University of Minnesota

  • Turan Birol

    • Department of Chemical Engineering and Material science, University of Minnesota
    • Chemical Engineering and Materials Science, University of Minnesota - Twin Cities
    • University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Department of Chemical Engineering and Materials Science, UNIVERSITY OF MINNESOTA

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• Combined DFT & STM Study of Fe/Ir(111) Surface States

  ORAL

  March 7, 2019, 9:36 AM – March 7, 2019, 9:48 AM

  Presenters

  • Stephen Gant

    • Ohio State University

  Authors

  • Stephen Gant

    • Ohio State University

  • Jacob Repicky

    • Ohio State University

  • Roland Kawakami

    • Ohio State University
    • Department of Physics, The Ohio State University
    • Physics, The Ohio State University
    • Department of Physics, Ohio State University

  • Jay A Gupta

    • Ohio State University
    • Department of Physics, The Ohio State University

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• First-Principles Study of Magnetism in Bilayer Manganese Phthalocyanine

  ORAL

  March 7, 2019, 9:48 AM – March 7, 2019, 10:00 AM

  Presenters

  • Haechan Park

    • University of Florida

  Authors

  • Haechan Park

    • University of Florida

  • Hai-Ping Cheng

    • University of Florida
    • Department of Physics and Quantum Theory Project, University of Florida

  • James Nathan Fry

    • University of Florida

  • Shuanglong Liu

    • University of Florida

  • Yun-Peng Wang

    • University of Florida
    • Department of Physics and Quantum Theory Project, University of Florida

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• Contrasting Ferromagnetism in FeS₂ Pyrites Induced by Cobalt Doping and by Electrostatic Gating

  ORAL

  March 7, 2019, 10:00 AM – March 7, 2019, 10:12 AM

  Presenters

  • Ezra Day-Roberts

    • University of Minnesota

  Authors

  • Ezra Day-Roberts

    • University of Minnesota

  • Rafael M Fernandes

    • University of Minnesota
    • School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455, USA.
    • School of Physics and Astronomy, University of Minnesota
    • Physics, University of Minnesota

  • Turan Birol

    • Department of Chemical Engineering and Material science, University of Minnesota
    • Chemical Engineering and Materials Science, University of Minnesota - Twin Cities
    • University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Department of Chemical Engineering and Materials Science, UNIVERSITY OF MINNESOTA

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• <i>Ab initio</i> Informed Tight Binding Theory of Axis-dependent Conduction Polarity in Goniopolar Materials

  ORAL

  March 7, 2019, 10:12 AM – March 7, 2019, 10:24 AM

  Presenters

  • Yaxian Wang

    • Ohio State University

  Authors

  • Yaxian Wang

    • Ohio State University

  • Joseph P C Heremans

    • Department of Mechanical and Aerospace Engineering, The Ohio State University
    • Ohio State University
    • Ohio State Univ - Columbus
    • Department of Mechanical Engineering, The Ohio State University
    • Department of Mechanical and Aerospace Engineering, Department of Physics, Department of Materials Science and Engineering, The Ohio State University, Columbus, OH 43210, USA

  • Joshua E. Goldberger

    • Ohio State University
    • Department of Chemistry and Biochemistry, The Ohio State University

  • Wolfgang Windl

    • Ohio State University

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• Effects of Si Doping on the Electronic Structure and Conductivity of Pure and Off-Stoichiometric Ge₂Sb₂Te₅Cystrals: First-Principles Investigation

  ORAL

  March 7, 2019, 10:24 AM – March 7, 2019, 10:36 AM

  Presenters

  • Lionel Calmels

    • CEMES, Université de Toulouse, CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

  Authors

  • Rajarshi Sinha-Roy

    • CEMES, Université de Toulouse, CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

  • Antonin Louiset

    • CEMES, Université de Toulouse, CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

  • Magali Benoit

    • CEMES, Université de Toulouse, CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

  • Lionel Calmels

    • CEMES, Université de Toulouse, CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

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• Electrical Conductivity of Graphene-Polymer Composite Foam

  ORAL

  March 7, 2019, 10:36 AM – March 7, 2019, 10:48 AM

  Presenters

  • Zilu Wang

    • The University of Akron
    • Department of Polymer Science, University of Akron

  Authors

  • Zilu Wang

    • The University of Akron
    • Department of Polymer Science, University of Akron

  • Adamson H Douglas

    • Institute of Material Science, University of Connecticut

  • Andrey Dobrynin

    • The University of Akron
    • Department of Polymer Science, The University of Akron
    • Department of Polymer Science, University of Akron

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• Density matrix renormalization group study of Hubbard ladders

  ORAL

  March 7, 2019, 10:48 AM – March 7, 2019, 11:00 AM

  Presenters

  • Yilin Zhao

    • Chemistry, McMaster University

  Authors

  • Yilin Zhao

    • Chemistry, McMaster University

  • Ling Wang

    • Beijing Computational Science Research Center
    • Corresponding author, CSRC

  • Gayanath Fernando

    • University of Connecticut

  View abstract →