3 papers
cond-mat.mtrl-sci2026
The Future of Computing for Materials Science Challenges
Phalgun Lolur, Richard P. Padbury, George H. Booth +10
Materials discovery increasingly relies on the coordinated use of theory, computation, experiment, data-driven methods, and emerging quantum technologies, yet the full potential of…
physics.chem-ph2025
Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction
Mohammad Aarabi, Emanuele Marsili, Massimo Olivucci +4
In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation…
physics.chem-ph2023
A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts
Emanuele Marsili, Basile F. E. Curchod
Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds…