Molecular dynamics of space-confined water inside Span 80 reverse micelles with an all-atom and coarse-grained solvent

Data-Driven Analysis of Fluorescence Lifetime Imaging Experiments: Unraveling the Signal/Stress Relationship of Polluted Microalgae Cells with Machine Learning

New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations

Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

The roto-conformational diffusion tensor as a tool to interpret molecular flexibility

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation

Charge-flow profiles along curvilinear paths: A flexible scheme for the analysis of charge displacement upon intermolecular interactions

Stochastic modelling of¹³c nmr spin relaxation experiments in oligosaccharides