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 →