31 citations · 53 across the 8 of their papers we have counts for
8 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
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…
Stimulated X-ray Raman scattering for selective preparation of dark states bypassing optical selection rules
Francesco Montorsi, Shaul Mukamel, Filippo Tamassia +3
We present an X-ray based stimulated Raman approach to control the preparation of optically dark electronic states in generic molecular systems. Leveraging on the unique properties…
Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level
V. K. Jaiswal, F. Montorsi, F. Aleotti +6
We study the ultrafast time evolution of cyclobutanone excited to singlet n-->Rydberg state through XMS-CASPT2 nonadiabatic surface-hopping simulations. These dynamics predict rela…
Manipulating Core-Excitations in Molecules by X-ray Cavities
Bing Gu, Artur Nenov, Francesco Segatta +2
Core-excitations on different atoms are highly localized and therefore decoupled. By placing molecules in an X-ray cavity the core-transitions become coupled via the exchange of ca…
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods
Jacopo Marcheselli, Denis Chateau, Frederic Lerouge +7
Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal na…