31 citations · 53 across the 8 of their papers we have counts for
3 papers · 1 filter
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…
Tracing long-lived atomic coherences generated via molecular conical intersections
Patrick Rupprecht, Francesco Montorsi, Lei Xu +7
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical inter…
Quantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement Learning
Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli +3
The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules…