Functional Materials Design and Discovery

Presentations

• AI-Guided Workflows for the Discovery of Novel Materials

  ORAL · Invited

  March 19, 2025, 2:30 PM – March 19, 2025, 3:06 PM

  Publication: [1] Foppa, L., et al. MRS Bulletin (2021), 46, 1016.<br>[2] Boley, M., et al. section 2.1 in Modelling Simul. Mater. Sci. Eng. (2024) 32, 063301.<br>[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, 3:06 PM – March 19, 2025, 3:18 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, 3:18 PM – March 19, 2025, 3:30 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, 3:30 PM – March 19, 2025, 3:42 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, 3:42 PM – March 19, 2025, 3:54 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, 3:54 PM – March 19, 2025, 4:06 PM

  Publication: Fluorescent 1D Metal Organic Chalcogenolates: Emission Colors Across the Visible Light Spectrum<br>Q. Fan, A. Ladera, M. C. Willson, D. Paley, T. Smidt, and J.N. Hohman (authorship order still TBD). In progress.<br><br>Bio-Chiral Metal-Organic Chalcogenolates with Optical Asymmetry<br>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, 4:06 PM – March 19, 2025, 4:18 PM

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

  ORAL

  March 19, 2025, 4:18 PM – March 19, 2025, 4:30 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, 4:30 PM – March 19, 2025, 4:42 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, 4:42 PM – March 19, 2025, 4:54 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, 4:54 PM – March 19, 2025, 5:06 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, 5:06 PM – March 19, 2025, 5:18 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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