Computational Design and Discovery of Novel Materials

Presentations

• Feature Selection for Hybrid Interfaces: Predicting the Interface Dipole from Molecular Properties

  ORAL

  March 16, 2021, 8:00 AM – March 16, 2021, 8:12 AM

  Presenters

  • Johannes Cartus

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  Authors

  • Johannes Cartus

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  • Andreas Jeindl

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  • Lukas Hörmann

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  • Oliver T. Hofmann

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  View abstract →

• Mesoscopic modeling of disordered morphologies of blends and block-copolymers for light-emitting diodes

  ORAL

  March 16, 2021, 8:12 AM – March 16, 2021, 8:24 AM

  Presenters

  • Kostas Daoulas

    • Max Planck Institute for Polymer Research

  Authors

  • Jianrui Zhang

    • Max Planck Institute for Polymer Research

  • Kurt Kremer

    • Max Planck Institute for Polymer Research Mainz
    • Max Planck Institute for Polymer Research

  • Jasper Michels

    • Max Planck Institute for Polymer Research

  • Kostas Daoulas

    • Max Planck Institute for Polymer Research

  View abstract →

• New Horizons for Materials Research

  Invited

  March 16, 2021, 8:24 AM – March 16, 2021, 9:00 AM

  Presenters

  • Claudia Draxl

    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
    • Humboldt Universität zu Berlin, 12489 Berlin, DE
    • Humboldt University of Berlin
    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany
    • Physics Department and IRIS Adlershof, Humboldt University of Berlin

  Authors

  • Claudia Draxl

    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
    • Humboldt Universität zu Berlin, 12489 Berlin, DE
    • Humboldt University of Berlin
    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany
    • Physics Department and IRIS Adlershof, Humboldt University of Berlin

  • Matthias Scheffler

    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Berlin
    • NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der MPG, 14195 Berlin, DE
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz Haber Institute
    • Fritz Haber Institute Berlin
    • Fritz Haber Institute of the Max Planck Society, Berlin, Germany
    • Fritz-Haber Institute

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• Learning the electronic density of states in condensed matter

  ORAL

  March 16, 2021, 9:00 AM – March 16, 2021, 9:12 AM

  Presenters

  • Chiheb Ben Mahmoud

    • Ecole Polytechnique Federale de Lausanne

  Authors

  • Chiheb Ben Mahmoud

    • Ecole Polytechnique Federale de Lausanne

  • Andrea Anelli

    • Ecole Polytechnique Federale de Lausanne

  • Gabor Csanyi

    • University of Cambridge
    • Univ of Cambridge

  • Michele Ceriotti

    • Ecole polytechnique federale de Lausanne
    • Ecole Polytechnique Federale de Lausanne
    • Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland
    • École Polytechnique Federale de Lausanne
    • Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

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• Computational investigation of new topological candidate showing multiple Dirac crossings near Fermi Energy

  ORAL

  March 16, 2021, 9:12 AM – March 16, 2021, 9:24 AM

  Presenters

  • Joshua Steier

    • Stony Brook University

  Authors

  • Joshua Steier

    • Stony Brook University

  • Jack Howard

    • Seton Hall Univ

  • Cornelia Jerresand

    • Seton Hall Univ

  • Kalani Hettiarachchilage

    • Physics, Seton Hall University
    • Seton Hall Univ

  • Neel Haldolaarachchige

    • Bergen Community College

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• Developing Design Rules for Organic Mixed Ion-Electron Conducting Polymers with Coarse-Grained Molecular Dynamics

  ORAL

  March 16, 2021, 9:24 AM – March 16, 2021, 9:36 AM

  Presenters

  • Aditi Khot

    • Purdue University

  Authors

  • Aditi Khot

    • Purdue University

  • Brett Savoie

    • Chemical Engineering, Purdue University
    • Purdue University
    • Davidson School of Chemical Engineering, Purdue University

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• Marshak Lectureship (2021): Tuning the morphology, charge and activity of nanocatalysts by support doping

  Invited

  March 16, 2021, 9:36 AM – March 16, 2021, 10:12 AM

  Presenters

  • Shobhana Narasimhan

    • Theoretical Sciences Unit and School of Advanced Materials, Jawaharlal Nehru Center for Advanced Scientific Research

  Authors

  • Shobhana Narasimhan

    • Theoretical Sciences Unit and School of Advanced Materials, Jawaharlal Nehru Center for Advanced Scientific Research

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• Machine learning prediction of defect formation energies

  ORAL

  March 16, 2021, 10:12 AM – March 16, 2021, 10:24 AM

  Presenters

  • Vinit Sharma

    • University of Tennessee, Knoxville, TN
    • University of Tennessee

  Authors

  • Vinit Sharma

    • University of Tennessee, Knoxville, TN
    • University of Tennessee

  • Pankaj Kumar

    • Howard University

  • Pratibha Dev

    • Howard University
    • Physics, Howard University
    • Physics and Astronomy, Howard University

  • Ghanshyam Pilania

    • Materials Science and Technology Division, Los Alamos National Laboratory
    • Los Alamos National Laboratory

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• Discovery of Colloidal Assembly Pathways via Manifold Learning of Energy Landscapes

  ORAL

  March 16, 2021, 10:24 AM – March 16, 2021, 10:36 AM

  Presenters

  • Mehdi Zanjani

    • Miami University

  Authors

  • Md Nishan Parvez

    • Miami University

  • Mehdi Zanjani

    • Miami University

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• Machine Learning Accelerated Discovery of Mixed Anion Materials

  ORAL

  March 16, 2021, 10:36 AM – March 16, 2021, 10:48 AM

  Presenters

  • Jiahong Shen

    • Northwestern University

  Authors

  • Jiahong Shen

    • Northwestern University

  • Cheol Park

    • Materials Science and Engineering, Northwestern University
    • Northwestern University

  • Jiangang He

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

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• Simulation of drug-like molecules by computational protein-ligand docking for inhibiting the undesired dimerization of Interferon Regulatory Factor (IRF3) proteins

  ORAL

  March 16, 2021, 10:48 AM – March 16, 2021, 11:00 AM

  Presenters

  • Zahra Ghiasi

    • Ohio University

  Authors

  • Zahra Ghiasi

    • Ohio University

  • Sumit Sharma

    • Ohio University

  View abstract →