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Molecular Dynamics and Deep Learning for Materials Including TMDC & Oxide Moire Structures: IV

FOCUS · MAR-X49 · ID: 3104564

Presentations

  • Nanoscale physics -- Transitioning from DFT to DFT+Machine learning

    ORAL · Invited

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    Publication: 1. E. R. Hoglund, D.-L. Bao, A. O'Hara, S. Makarem, Z. T. Piontkowski, J. R. Matson, A. K. Yadav, R. C. Haislmaier, R. Engel-Herbert, J. F. Ihlefeld, J. Ravichandran, R. Ramesh, J. D. Caldwell, T. E. Beechem, J. A. Tomlo, J. A. Hachtel, S.T. Pantelides, P. E. Hopkins, J. M. Howe, "Emergent interface vibrational structure of oxide superlattices", Nature 601, 556 (2022).<br>2. E. Hoglund, D.-L. Bao, A. O'Hara, T. Pfeifer, Md S. B. Hoque, S. Makarem, J. M. Howe, S. T. Pantelides, P. E. Hopkins, and J. A. Hatchel, "Direct visualization of localized vibrations at complex grain boundaries", Advanced Materials 35, 2208920 (2023).<br>3. M. Xu, D.-L. Bao, A. Li, M. Gao, D. Meng, A. Li, S. Du, G. Su, S. J. Pennycook, S. T. Pantelides, and W. Zhou, "Single-atom vibrational spectroscopy with chemical-bonding sensitivity", Nature Materials 22, 612-618 (2023).<br>4. X. Zhang, Y.-T. Zhang, Y.-P. Wang, S. Li, S. Du, Y.-Y. Zhang, S. T. Pantelides, "Structure and mechanical properties of monolayer amorphous carbon and boron nitride", Physical Review B 109, 174106 (2024).<br>5. D-L. Bao, M. Xu, A-W. Li, G. Su, W. Zhou, S. T. Pantelides, "Phonon vortices at heavy impuri-ties in two-dimensional materials", Nanoscale Horizons 9, 248-253 (2024).<br>6. X. Xu, X. Jin, M. Kuehne, D-L. Bao, H. A. Walker, J. Martis, Y-M. Tu, C. L. Ritt, J. C. Idrobo, M. S. Strano, A. Majumdar, S. T. Pantelides, J. A. Hachtel, "Hydrogen bonding in water under extreme confinement unveiled by nanoscale vibrational spectroscopy and simulations." Under review at Na-ture. <br>6. E. R. Hoglund, H. A. Walker, Md. K. Hussain, D.-L. Bao, H. Ni, A. Mamun, J. Baxter, J. D. Caldwell, A. Khan, S. T. Pantelides, P. E. Hopkins, J. A. Hachtel, "Non-equivalent atomic vibra-tions at interfaces in a polar superlattice", Advanced Materials, 2402925 (2024).<br>7. Md S. B. Hoque, E. R. Hoglund, B. Zhao, D-L Bao, H. Zhou, S. Thakur, E. Osei-Agyemang, E. A. Scott, M. Surendran, J. A. Tomko, J. T. Gaskins, K. Aryana, S. Makarem, G. Balasubramanian,, A. Giri, T. Feng, J. A. Hachtel, J. Ravichandran, S. T. Pantelides, P. E. Hopkins, "Ruddles-den-Popper chalcogenides push the limit of mechanical stiffness and glass-like thermal conductivity in crystals." Under review at Nature Communications

    Presenters

    • Sokrates T Pantelides

      Vanderbilt University, Department of Physics and Astronomy, Vanderbilt University

    Authors

    • Sokrates T Pantelides

      Vanderbilt University, Department of Physics and Astronomy, Vanderbilt University

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  • Probing dynamical heterogeneities, fine structures, and missense mutations in Intrinsically Disordered Proteins using Molecular dynamics, MC simulations, and Deep Learning

    ORAL · Invited

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    Publication: 1. Swarnadeep Seth and Aniket Bhattacharya, J. Chem. Phys. 160, 014902 (2024)<br>2. Swarnadeep Seth and Aniket Bhattacharya, bioRxiv 2024.07.07.602404

    Presenters

    • Aniket Bhattacharya

      University of Central Florida

    Authors

    • Aniket Bhattacharya

      University of Central Florida

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  • A new generation of effective core potentials: More lanthanides and heavy elements

    ORAL

    –

    Presenters

    • Omar Madany

      North Carolina State University

    Authors

    • Omar Madany

      North Carolina State University

    • Benjamin Edward Kincaid

      North Carolina State University

    • Aqsa Shaikh

      North Carolina State University

    • Elizabeth Morningstar

      North Carolina State University

    • Lubos Mitas

      North Carolina State University, 4Department of Physics, North Carolina State University, Raleigh, NC 27695-8202

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  • SineKAN: A Flexible Machine Learning Model for Modelling $L^2$ Functions and Beyond

    ORAL

    –

    Publication: SineKAN: Kolmogorov-Arnold Networks Using Sinusoidal Activation Functions

    Presenters

    • Eric Allen Friss Reinhardt

      University of Alabama

    Authors

    • Eric Allen Friss Reinhardt

      University of Alabama

    • Sergei V Gleyzer

      University of Alabama

    • Dinesh P. R.

      The University of Alabama

    • Hanh V Nguyen

      The University of Alabama

    • Nobuchika Okada

      University of Alabama

    • Ritesh Bhalerao

      Vivekanand Education Society's Institute Of Technology

    • Victor Antonio Baules

      University of Alabama

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