Molecular Dynamics, Methods and Applications 60 Years after Rahman – Now Open for Submissions!

Submit to this Special Topic today View in Browser SUBMIT AN ARTICLE MANAGE MY ALERTS ABOUT THE JOURNAL The Journal of Chemical Physics Call for Papers Special Topic: Molecular Dynamics, Methods and Applications 60 Years after Rahman The potential of molecular dynamics was first demonstrated for continuous potentials in "Correlation in the motions of atoms in liquid Argon", by A. Rahman (Phys. Rev. 136, A405-A411, 1964). Significant advancements have transformed molecular dynamics from an engine evaluating the time evolution of simple systems pioneered by Rahman, to a fundamental tool that yields a mechanistic understanding of cutting-edge problems in both fundamental and applied science, as well as in engineering.  Contemporary research utilizing molecular dynamics spans from innovative approaches for rare events to systems out of equilibrium, multiscale modeling, and quantum time-evolution. Accompanying these advancements are large-scale simulations employing increasingly sophisticated models for interatomic interactions, as well as the development and utilization of tailored algorithms on high-end computers. Furthermore, the growing synergies with machine learning are paving the way for cutting-edge applications with significant societal impact. This Special Topic celebrates the 60th anniversary of Rahman's seminal paper, inviting contributions on new methods and algorithms, as well as leading-edge applications that demonstrate the vitality of molecular dynamics and its widespread impact on modern research. Topics covered include, but are not limited to: • Classical molecular dynamics • First principles molecular dynamics • Nuclear quantum effects • Neural network potentials • Enhanced sampling methods • Non-equilibrium simulations • Molecular dynamics algorithms • Innovative applications of molecular dynamics • Foundations of molecular dynamics in mathematics and statistical mechanics Guest Editors Sara Bonella, École Polytechnique Fédérale de Lausanne Andrea Cavalli, University of Bologna Michael Klein, Temple University Balasubramanian Sundaram, Jawaharlal Nehru Centre for Advanced Scientific Research Umesh Waghmare, Jawaharlal Nehru Centre for Advanced Scientific Research Submission Deadline: September 30, 2024 LEARN MORE > Tell Us What You Think! Did you like this email? Yes > No >  Follow us on social media Copyright © 2024 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 You are receiving this email because you have opted-in to receive alerts from us. To guarantee delivery of this email please add journals@aip-info.org to your address book and safe senders list. If you no longer wish to receive emails from us then please unsubscribe or amend your settings.