54 citations · 299 across the 19 of their papers we have counts for
5 papers · 1 filter
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…
Entropy-driven impurity-induced nematic-isotropic transition of liquid crystals
Pritam Kumar Jana, Julien Lam, Nagma Parveen +2
Phase behavior of liquid crystals is of long-standing interest due to numerous applications, with one of the key issues being how the presence of impurities affects the liquid crys…
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…
Alloy, Janus and core-shell nanoparticles: Numerical modeling of their nucleation and growth in physical synthesis
Georg Daniel Förster, Magali Benoit, Julien Lam
While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially duri…