9 citations · 15 across the 4 of their papers we have counts for
4 papers
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Sara Navarro-Rodríguez, Alec Wills, Kimberly J. Daas +2
We study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We…
Role of Water Model on Ion Dissociation at Ambient Conditions
Alec Wills, Marivi Fernández-Serra
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of dis…
Unveiling two types of local order in liquid water using machine learning
Adrián Soto, Deyu Lu, Shinjae Yoo +1
Machine learning methods are being explored in many areas of science, with the aim of finding solution to problems that evade traditional scientific approaches due to their complex…
Substrate-Induced Cooperative Effects in Water Adsorption from Density Functional Calculations
Pepa Cabrera-Sanfelix, M. V. Fernández-Serra, A. Arnau +1
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal…