Computational Spectroscopy – 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: Computational Spectroscopy Computational spectroscopies based on ab initio simulations play a pivotal role in interpreting experimental measurements by providing microscopic physical insights. These insights correlate spectral features to underlying structural, electronic, and magnetic properties of materials.  With rapid advancements in theory and the growing integration of machine learning (ML), new opportunities are emerging to develop computational spectroscopy tools that combine physics-based modeling with ML to greatly enhance both fidelity and efficiency. This new paradigm paves the way for real-time spectral analysis in contexts such as autonomous experimentation and materials design. This Special Topic showcases state-of-the-art theoretical and ML approaches—particularly in Vibrational Spectroscopy, X-ray Spectroscopy, Nuclear Magnetic Resonance (NMR), and UV/Visible Spectroscopy—and highlights their effectiveness in probing the structure and dynamics of complex systems. Target systems include both bulk phases and interfaces. Topics covered include, but are not limited to: • Vibrational spectroscopy • X-ray spectroscopy • Nuclear magnetic resonance (NMR) • UV/Visible spectroscopy • Theoretical methods for probing bulk phases (e.g., electrolytes, solutions) • Theoretical approaches for studying interfaces (e.g., solid/liquid, liquid/liquid, liquid/air interfaces) • Computational investigation of biomolecular structures • Spectroscopic analysis of chiral molecules Guest Editors Fujie Tang, Xiamen University Shaul Mukamel, University of California Irvine Deyu Lu, Brookhaven National Laboratory Yuki Nagata, Max Planck Institute for Polymer Research David Wilkins, Queen's University Belfast Submission Deadline: December 31, 2025 LEARN MORE > Tell Us What You Think! Did you like this email? Yes > No >  Follow us on social media   Copyright © 2025 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. Privacy Policy