Computational Design and Discovery of Novel Materials III

FOCUS · G47 · ID: 46282

Presentations

  • ORAL

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    Publication: Zhu, Y., Rehn, D. A., Antoniuk, E. R., Cheon, G., Freitas, R., Krishnapriyan, A., & Reed, E. J. (2021). Spectrum of Exfoliable 1D van der Waals Molecular Wires and Their Electronic Properties. ACS nano.

    Zhu, Y, Antoniuk, E. R., Cheon, G., & Reed, E. J. Machine-Learning Driven Expansion of the 1D van der Waals Materials Space (Planned Manuscript, shortly to be submitted)

    Presenters

    • Yanbing Zhu

      • Stanford University

    Authors

    • Yanbing Zhu

      • Stanford University

    • Daniel A Rehn

      • Los Alamos National Laboratory

    • Evan Antoniuk

      • Stanford University

    • Gowoon Cheon

      • Stanford University

    • Rodrigo Freitas

      • Massachusetts Institute of Technology

    • Aditi Krishnapriyan

      • Lawrence Berkeley National Laboratory

    • Evan J Reed

      • Stanford Rsch Lab
      • Stanford University

    View abstract →

  • ORAL

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    Publication: Accepted in Nature

    Presenters

    • Bipin Lamichhane

      • Mississippi State University, Starkville MS 39759

    Authors

    • Bipin Lamichhane

      • Mississippi State University, Starkville MS 39759

    • Su Jae Kim

      • Crystal Bank Research Institute, Pusan National University

    • Young Hoon Kim

      • Department of Energy Science, Sungkyunkwan University, Suwon 16419, Republic of Korea

    • Young-Min Kim

      • Center for Integrated Nanostructure Physics, Institute for Basic Science (IBS), Sungkyunkwan University, Suwon 16419, Republic of Korea

    • Se-Young Jeong

      • Department of Optics and Mechatronics Engineering, Pusan National University, Busan 46241, Republic of Korea

    • Seong-Gon Kim

      • Mississippi State University, Starkville MS 39759

    View abstract →

  • ORAL

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    Publication: [1] Y.-T. Zhang, Y.-P. Wang, X. Zhang, Y.-Y. Zhang, S. Du and S. T. Pantelides, (2021), arXiv:2106.10489.
    [2] Y.-T. Zhang, Y.-P. Wang, Y.-Y. Zhang, S. Du and S. T. Pantelides, (2021),arXiv:2110.08487.

    Presenters

    • Yu-Tian Zhang

      • University of Chinese Academy of Sciences and Institute of Physics, Chinese Academy of Sciences

    Authors

    • Yu-Tian Zhang

      • University of Chinese Academy of Sciences and Institute of Physics, Chinese Academy of Sciences

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  • ORAL

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    Publication: Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties. A. Raptakis, A. Dianat, A. Croy, and G. Cuniberti, Nanoscale 13, 1077-1085 (2021)

    Predicting the Bulk modulus of single-layer Covalent Organic Frameworks with hexagonal-lattice topology from the monomeric units elasticity: a DFTB vs Force Fields study. A. Raptakis, A. Croy, D. Bodesheim, A. Dianat, R. Gutierrez, and G. Cuniberti, in preparation.

    Presenters

    • David Bodesheim

      • TU Dresden

    Authors

    • David Bodesheim

      • TU Dresden

    • Alexander Croy

      • Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, Germany
      • University of Jena

    • Antonios Raptakis

      • TU Dresden

    • Arezoo Dianat

      • Tech Univ Dresden
      • TU Dresden

    • Rafael Gutierrez

      • Tech Univ Dresden
      • TU Dresden

    • Gianaurelio Cuniberti

      • Tech Univ Dresden

    View abstract →

  • ORAL

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    Publication: L. Medrano Sandonas et al., Quantum mechanics enables "freedom of design" in molecular property space. ChemRxiv 10.33774/chemrxiv-2021-q9rc2 (2021).

    Presenters

    • Leonardo Medrano Sandonas

      • University of Luxembourg Limpertsberg
      • University of Luxembourg

    Authors

    • Leonardo Medrano Sandonas

      • University of Luxembourg Limpertsberg
      • University of Luxembourg

    • Johannes Hoja

      • University of Graz
      • Institute of Chemistry, University of Graz, 8010 Graz, Austria.

    • Brian G Ernst

      • Cornell University

    • Alvaro Vazquez-Mayagoitia

      • Argonne National Laboratory

    • Robert A Distasio

      • Cornell University

    • Alexandre Tkatchenko

      • University of Luxembourg Limpertsberg

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  • ORAL

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    Publication: ACS Nano 2020, 14, 7, 8969–8974

    Presenters

    • Udo Schwingenschlogl

      • King Abdullah Univ of Sci & Tech (KAUST)

    Authors

    • Udo Schwingenschlogl

      • King Abdullah Univ of Sci & Tech (KAUST)

    • Duc Tam Ho

      • King Abdullah Univ of Sci & Tech (KAUST)

    • Harold S. Park

      • Boston Univ

    • Sung Youb Kim

      • Ulsan National Institute of Sci & Tech (UNIST)

    View abstract →