Computational Design, Understanding, and Discovery of Novel Materials II

Presentations

• Collective Electrostatic Engineering of Janus MoSTe nanotubes

  Oral-In-person

  March 18, 2026, 3:30 PM – March 18, 2026, 3:42 PM

  Presenters

  • Adithya Sadanandan

    • University of Kansas

  Authors

  • Adithya Sadanandan

    • University of Kansas

  • Tyson Karl

    • University of Kansas

  • Rahil Shaik

    • University of Florida

  • Qunfei Zhou

    • University of Kansas

  View abstract →

• Accelerated Sampling of Rare Events with Entropy-Based Collective Variables

  Oral-In-person · Withdrawn

  March 18, 2026, 3:42 PM – March 18, 2026, 3:54 PM

  Presenters

  • Xiangrui Li

    • University of California, Los Angeles

  Authors

  • Xiangrui Li

    • University of California, Los Angeles

  • Daniel Schwalbe-Koda

    • UCLA

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• Exceptional thermoelectric performance of two-dimensional carbon phosphide originated from high anisotropy

  Oral-In-person · Withdrawn

  March 18, 2026, 3:54 PM – March 18, 2026, 4:06 PM

  Presenters

  • Kang Li

    • Southeast University

  Authors

  • Kang Li

    • Southeast University

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• Predictions of conventional superconductivity in light element compounds.

  Oral-In-person

  March 18, 2026, 4:06 PM – March 18, 2026, 4:18 PM

  Publication: [1] J. Am. Chem. Soc. 2023, 145, 3, 1696–1706
  [2] https://arxiv.org/pdf/2508.14371
  
  

  Presenters

  • Eva Zurek

    • State Univ of NY - Buffalo

  Authors

  • Eva Zurek

    • State Univ of NY - Buffalo

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• Polarization properties and enhanced dielectric permittivity of ferroelectric AlBN

  Oral-In-person

  March 18, 2026, 4:18 PM – March 18, 2026, 4:30 PM

  Presenters

  • Zekun Wu

    • University of California, Santa Barbara

  Authors

  • Zekun Wu

    • University of California, Santa Barbara

  • Haochen Wang

    • University of California, Santa Barbara

  • Chris Van de Walle

    • University of California, Santa Barbara

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• Structure Prediction of Organic/Inorganic Interfaces with Genarris

  Oral-In-person

  March 18, 2026, 4:30 PM – March 18, 2026, 4:42 PM

  Presenters

  • Haoran Ni

    • Carnegie Mellon University

  Authors

  • Haoran Ni

    • Carnegie Mellon University

  • Kevin Larkin

  • Wen Wen

  • Saeed Moayedpour

    • Carnegie Mellon University

  • Rithwik Tom

    • Carnegie Mellon University

  • Imanuel Bier

  • Derek Dardzinski

    • Carnegie Mellon University

  • Noa Marom

    • Carnegie Mellon University

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• Exotic properties and manipulation in the two-dimensional semimetal α−Mn2B2(OH)2: A theoretical study

  Oral-In-person · Withdrawn

  March 18, 2026, 4:42 PM – March 18, 2026, 4:54 PM

  Presenters

  • pingwei liu

    • Southeast University

  Authors

  • pingwei liu

    • Southeast University

  View abstract →

• First-principles evaluation of proton hopping descriptors in oxides

  Oral-In-person

  March 18, 2026, 4:54 PM – March 18, 2026, 5:06 PM

  Publication: S. Zhang, A. Rowberg, S. Kang and J. Varley, "First-principles evaluation of proton hopping descriptors in oxides", submitted (2025).

  Presenters

  • Shenli Zhang

    • San Jose State University

  Authors

  • Shenli Zhang

    • San Jose State University

  • Andrew Rowberg

    • Lawrence Livermore National Laboratory

  • ShinYoung Kang

    • Lawrence Livermore National Laboratory

  • Joel Varley

    • Lawrence Livermore National Laboratory

  View abstract →