2 papers
physics.comp-ph2026
ML-COHP: predicting bond descriptors using latent space of a universal interatomic potentials
Daniil S. Alekseev, Ilya V. Chepkasov, Alexander G. Kvashnin
The integrated crystal orbital Hamilton population (ICOHP) is the standard measure of bond strength in a DFT calculation, but every structure needs its own DFT single point and LOB…
cond-mat.mtrl-sci2026
First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters
Anastasiia V. Iosimovska, Mikhail M. Lukanov, Christian Tantardini +3
Tungsten-boride nanoclusters are nanoscale systems of potential catalytic interest, but their structural stability and reactivity remain poorly understood. We combine evolutionary…