Computational Design and Discovery of Novel Materials V

Presentations

• Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre

  ORAL

  March 16, 2022, 9:00 AM – March 16, 2022, 9:12 AM

  Presenters

  • Saeed Moayedpour

    Carnegie Mellon University

  Authors

  • Saeed Moayedpour

    Carnegie Mellon University

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• Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor

  ORAL

  March 16, 2022, 9:12 AM – March 16, 2022, 9:24 AM

  Publication: Bier, I.; O'Connor, D.; Hsieh, Y.T.; Wen, W.; Hiszpanski, A.; Han, Y.TJ.; Marom, N. CrystEngComm, 2021, 23, 6023

  Presenters

  • Dana O'Connor

    Carnegie Mellon University

  Authors

  • Dana O'Connor

    Carnegie Mellon University

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• Design principles for the discovery of non-cubic polymorphous networks

  ORAL

  March 16, 2022, 9:24 AM – March 16, 2022, 9:36 AM

  Presenters

  • Oleksandr I Malyi

    University of Colorado, Boulder

  Authors

  • Oleksandr I Malyi

    University of Colorado, Boulder

  • Xingang Zhao

    University of Colorado, Boulder

  • Alex Zunger

    University of Colorado, Boulder, RASEI, University of Colorado, Boulder, CO, USA

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• Ab initio modeling of MAB phase solid solutions

  ORAL

  March 16, 2022, 9:36 AM – March 16, 2022, 9:48 AM

  Presenters

  • Deniz Cakir

    University of North Dakota

  Authors

  • Deniz Cakir

    University of North Dakota

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• Crystal structure prediction from bulk (oxynitrides) to interfaces (SnO₂/CdTe)

  ORAL

  March 16, 2022, 9:48 AM – March 16, 2022, 10:00 AM

  Publication: A. Sharan, S. Lany, J. Phys. Chem. 154, 234706 (2021)

  Presenters

  • Stephan Lany

    National Renewable Energy Laboratory

  Authors

  • Stephan Lany

    National Renewable Energy Laboratory

  • Abhishek Sharan

    National Renewable Energy Laboratory

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• Structural transitions in amorphous silicon from machine learning

  ORAL · Invited

  March 16, 2022, 10:00 AM – March 16, 2022, 10:36 AM

  Presenters

  • Volker Deringer

    U. Oxford

  Authors

  • Volker Deringer

    U. Oxford

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• Novel high-pressure phases in the binary transition metal chalcogenide systems of Nb, Mo, Se and S

  ORAL

  March 16, 2022, 10:36 AM – March 16, 2022, 10:48 AM

  Publication: Roman Lucrezi and Christoph Heil 2021 J. Phys.: Condens. Matter 33 174001 (https://www.doi.org/10.1088/1361-648x/abda7a)

  Presenters

  • Roman Lucrezi

    Graz University of Technology

  Authors

  • Roman Lucrezi

    Graz University of Technology

  • Christoph Heil

    Graz Univ of Technology, Graz University of Technology

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• Coordinate-free representation of crystals for accelerated materials discovery using machine learning.

  ORAL

  March 16, 2022, 10:48 AM – March 16, 2022, 11:00 AM

  Publication: arXiv:2106.11132v2 [cond-mat.mtrl-sci]

  Presenters

  • Abhijith S Parackal

    Linkoping University

  Authors

  • Rhys Goodall

    University of Cambridge

  • Abhijith S Parackal

    Linkoping University

  • Felix A Faber

    University of Cambridge

  • Rickard Armiento

    Linkoping University, Linköping University, Department of Physics, Chemestry and Biology, Liu

  • Alpha A Lee

    Universiy of Cambridge, University of Cambridge

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• Boron-doped alumina for smart lubricants: Theory and experiment

  ORAL

  March 16, 2022, 11:00 AM – March 16, 2022, 11:12 AM

  Presenters

  • Nicholas J Wilson

    University of Texas at El Paso

  Authors

  • Nicholas J Wilson

    University of Texas at El Paso

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• Thermophysical Investigation of Sodium-Indium Alloy

  ORAL

  March 16, 2022, 11:12 AM – March 16, 2022, 11:24 AM

  Presenters

  • Narayan Panthi

    Tribhuwan University

  Authors

  • Narayan Panthi

    Tribhuwan University

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