181 citations · 1.2k across the 31 of their papers we have counts for
13 papers · 1 filter
Hybrid ab initio and empirical machine learning models for the potential energy surface
Pablo Peña-Cano, Pablo M. Piaggi
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations…
On the possibility of chiral symmetry breaking in liquid hydrogen peroxide
Roberto Menta, Pablo G. Debenedetti, Roberto Car +1
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular mode…
Critical behavior in a chiral molecular model
Pablo M. Piaggi, Roberto Car, Frank H. Stillinger +1
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceutic…
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
Pablo M. Piaggi, Thomas E. Gartner, Roberto Car +1
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive…
Liquid-liquid transition in water from first principles
Thomas E. Gartner, Pablo M. Piaggi, Roberto Car +2
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We…
Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
Pablo M. Piaggi, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti +1
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct densit…