54 citations · 179 across the 8 of their papers we have counts for
8 papers
O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation
Oznur Yeni, Amira Gharbi, Stéphane Chambert +4
O-acetylations are functional modifications which can be found on different hydroxyl groups of glycans and which contribute to the fine tuning of their biological activity. Localiz…
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…
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,…
Comparison of aluminum oxide empirical potentials from cluster to nanoparticle
Gaétan Laurens, David Amans, Julien Lam +1
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. A…
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…
iGVPT2 : an interface to computational chemistry packages for anharmonic corrections to vibrational frequencies
Loïc Barnes, Baptiste Schindler, Isabelle Compagnon +1
iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates. It inc…