54 citations · 299 across the 19 of their papers we have counts for
4 papers · 1 filter
Infrared spectra of neutral polycyclic aromatic hydrocarbons by machine learning
Gaétan Laurens, Malalatiana Rabary, Julien Lam +2
The Interest in polycyclic aromatic hydrocarbons (PAHs) spans numerous fields and infrared spectroscopy is usually the method of choice to disentangle their molecular structure. In…
Measuring transferability issues in machine-learning force fields: The example of Gold-Iron interactions with linearized potentials
Magali Benoit, Jonathan Amodeo, Ségolène Combettes +3
Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the transferability of the obtai…
Combining quantum mechanics and machine-learning calculations for anharmonic corrections to vibrational frequencies
Julien Lam, Saleh Abdul-Al, Abdul-Rahman Allouche
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost,…
Atomistic Mechanisms for the Nucleation of Aluminium Oxide Nanoparticles
Julien Lam, David Amans, Christophe Dujardin +2
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be consider…