V: Computational Physics III: Modeling Molecules and Materials

Presentations

• Band-center metal-insulator transition in bond-disordered graphene

  ORAL

  April 3, 2024, 11:00 AM – April 3, 2024, 11:12 AM

  Publication: Phys. Rev. B 109, 035109 (2024)

  Presenters

  • Naba P Nayak

    • Indian Institute of Bombay

  Authors

  • Naba P Nayak

    • Indian Institute of Bombay

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• Exploration of Structural and Optoelectronic Characteristics of AgSbI₄ using Machine Learning and Density Functional Theory

  ORAL

  April 3, 2024, 11:12 AM – April 3, 2024, 11:24 AM

  Publication: Khare, C. S., Barone, V. T., & Irving, R. E. (2023). Investigation of optoelectronic properties of AgSbI4 using machine learning and first principles methods. Journal of Physics and Chemistry of Solids, 111803.

  Presenters

  • Chinmay S Khare

    • The University of Toledo

  Authors

  • Chinmay S Khare

    • The University of Toledo

  • Victor T Barone

    • University of Toledo

  • Richard E Irving

    • The University of Toledo

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• Investigation of Non-Linear Thermal Transport using Continuum Modeling and Molecular Dynamics Simulations

  ORAL

  April 3, 2024, 11:24 AM – April 3, 2024, 11:36 AM

  Presenters

  • Shivansh Tiwari

    • University of Delhi

  Authors

  • Shivansh Tiwari

    • University of Delhi

  • Prashant Mishra

    • Hindu College, University of Delhi

  • Aman Razdan

    • Hindu College, Univeristy of Delhi

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• Nanopumping of doxorubicin molecules through carbon nanotubes (CNTs) in aqueous environments, under the influence of an external electric field.

  ORAL

  April 3, 2024, 11:36 AM – April 3, 2024, 11:48 AM

  Presenters

  • Saravana Prakash Thirumuruganandham

    • Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador

  Authors

  • Saravana Prakash Thirumuruganandham

    • Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador

  • Eduardo Patricio Estévez Ruiz

    • Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador

  • Joaquín Cayetano López Lago

    • Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain

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• PySEAMS: Pythonic Structural Elucidation Analysis for Molecular Simulations

  ORAL

  April 3, 2024, 11:48 AM – April 3, 2024, 12:00 PM

  Publication: 1. Computer Physics Communications software update PySEAMS: Pythonic Structural Elucidation Analysis for Molecular Simulations (planned)

  Presenters

  • Rohit Goswami

    • Science Institute, University of Iceland & Quansight Labs,TX

  Authors

  • Rohit Goswami

    • Science Institute, University of Iceland & Quansight Labs,TX

  • Ruhila S.

    • IISER Mohali

  • Amrita Goswami

    • Science Institute, University of Iceland

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