Functional Materials Design and Discovery

Presentations

• AI-Guided Workflows for the Discovery of Novel Materials

  ORAL · Invited

  March 19, 2025, 11:30 AM – March 19, 2025, 12:06 PM

  Publication: [1] Foppa, L., et al. MRS Bulletin (2021), 46, 1016.
  [2] Boley, M., et al. section 2.1 in Modelling Simul. Mater. Sci. Eng. (2024) 32, 063301.
  [3] Nair, A. S., et al. arXiv:2412.05947 (2024).

  Presenters

  • Lucas Foppa

    • Fritz Haber Institute of the Max Planck Society
    • The NOMAD Laboratory at FHI, Max Planck Society

  Authors

  • Lucas Foppa

    • Fritz Haber Institute of the Max Planck Society
    • The NOMAD Laboratory at FHI, Max Planck Society

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• Tailoring Cage-Like Motifs for Enhanced Thermoelectric Performance

  ORAL

  March 19, 2025, 12:06 PM – March 19, 2025, 12:18 PM

  Publication: Tailoring Cage-Like Motifs for Enhanced Thermoelectric Performance - Planned paper

  Presenters

  • Shima Shahabfar

    • Northwestern University

  Authors

  • Shima Shahabfar

    • Northwestern University

  • Zhi Li

    • Northwestern University

  • Dale Wayne Gaines II

    • Northwestern University

  • Christopher M Wolverton

    • Northwestern University

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• The role of metavalent bonding in thermal conductivity anomalies of lanthanum monopnictides

  ORAL

  March 19, 2025, 12:18 PM – March 19, 2025, 12:30 PM

  Presenters

  • Safoura Nayeb Sadeghi

    • University of Virginia

  Authors

  • Safoura Nayeb Sadeghi

    • University of Virginia

  • Keivan Esfarjani

    • University of Virginia

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• Selective Adsorption and Diffusion in MOF NU2100: A Computational Study

  ORAL

  March 19, 2025, 12:30 PM – March 19, 2025, 12:42 PM

  Presenters

  • James W Graham

    • Wake Forest University

  Authors

  • James W Graham

    • Wake Forest University

  • Trevor Jenkins

    • Wake Forest University

  • Yang Zeng

    • Wake Forest University

  • Ena C Hill

    • Wake Forest University

  • John H West

    • Wake Forest University

  • Christopher Fivecoat

    • Wake Forest University

  • Saif Ullah

    • State Univ of NY - Buffalo
    • Wake Forest University

  • Timo Thonhauser

    • Wake Forest University

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• Effect of entropic constraints and conformational isomerism on the thermodynamics and kinetics of molecular adsorption in nano-porous materials

  ORAL

  March 19, 2025, 12:42 PM – March 19, 2025, 12:54 PM

  Presenters

  • Trevor Jenkins

    • Wake Forest University

  Authors

  • Trevor Jenkins

    • Wake Forest University

  • Saif Ullah

    • State Univ of NY - Buffalo
    • Wake Forest University

  • Steve Winter

    • Wake Forest University

  • Timo Thonhauser

    • Wake Forest University

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• Accelerating the Discovery of Novel Metal Organic Chalcogenolates: A Computational and Machine Learning-Driven Approach

  ORAL

  March 19, 2025, 12:54 PM – March 19, 2025, 1:06 PM

  Publication: Fluorescent 1D Metal Organic Chalcogenolates: Emission Colors Across the Visible Light Spectrum
  Q. Fan, A. Ladera, M. C. Willson, D. Paley, T. Smidt, and J.N. Hohman (authorship order still TBD). In progress.
  
  Bio-Chiral Metal-Organic Chalcogenolates with Optical Asymmetry
  Q. Fan, D. W. Paley, A. Ladera, D. M. Tchon, A. Rasamsetty, H. Nyiera, D. W. Mittan-Moreau, C. D. Liyanage, M. C. Willson, M. Aleksich, E. A. Schriber, et al. In progress.

  Presenters

  • Adriana Ladera

    • Massachusetts Institute of Technology

  Authors

  • Adriana Ladera

    • Massachusetts Institute of Technology

  • Tess E Smidt

    • Massachusetts Institute of Technology

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2025, 1:06 PM – March 19, 2025, 1:18 PM

  View abstract →

• Understanding the impact of structure and composition to the proton solubility in perovskites

  ORAL

  March 19, 2025, 1:18 PM – March 19, 2025, 1:30 PM

  Presenters

  • ShinYoung Kang

    • Lawrence Livermore National Laboratory

  Authors

  • ShinYoung Kang

    • Lawrence Livermore National Laboratory

  • Shenli Zhang

    • Lawrence Livermore National Laboratory

  • Andrew Rowberg

    • Lawrence Livermore National Laboratory

  • Joel Basile Varley

    • Lawrence Livermore National Laboratory

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• Influence of Local Atomic Structure and Chemistry on Proton Conductivity and Electrical Leakage in Proton-Conducting Oxides

  ORAL

  March 19, 2025, 1:30 PM – March 19, 2025, 1:42 PM

  Presenters

  • Andrew Rowberg

    • Lawrence Livermore National Laboratory

  Authors

  • Andrew Rowberg

    • Lawrence Livermore National Laboratory

  • Shenli Zhang

    • Lawrence Livermore National Laboratory

  • Wei Wu

    • Idaho National Laboratory

  • ShinYoung Kang

    • Lawrence Livermore National Laboratory

  • Joel Basile Varley

    • Lawrence Livermore National Laboratory

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• Oral: Computationally Driven Design of Ca-Ce-Ti-Mn Oxide Perovskites for Solar Thermochemical Hydrogen Generation

  ORAL

  March 19, 2025, 1:42 PM – March 19, 2025, 1:54 PM

  Presenters

  • Manish Kumar

    • Washington University, St. Louis

  Authors

  • Manish Kumar

    • Washington University, St. Louis

  • Robert Bruce Wexler

    • Washington University, St. Louis

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• Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

  ORAL

  March 19, 2025, 1:54 PM – March 19, 2025, 2:06 PM

  Publication: ChemRxiv DOI: 10.26434/chemrxiv-2024-hwthh (2024)

  Presenters

  • Noa Marom

    • Carnegie Mellon University

  Authors

  • Noa Marom

    • Carnegie Mellon University

  • Derek Dardzinski

    • Carnegie Mellon University

  • Stefano Toso

    • Istituto Italiano di Tecnologia

  • Liberato Manna

    • Istituto Italiano di Tecnologia

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• A hard particle packing algorithm for modeling layered mosaic perovskite alloy microstructures across length scales

  ORAL

  March 19, 2025, 2:06 PM – March 19, 2025, 2:18 PM

  Presenters

  • Murray Skolnick

    • Princeton University

  Authors

  • Murray Skolnick

    • Princeton University

  • Julian A Vigil

    • University of California, Berkeley

  • Hemamala Karunadasa

    • Stanford University, Department of Chemistry, SLAC National Lab
    • Stanford University

  • Salvatore Torquato

    • Princeton University

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