86 citations · 224 across the 10 of their papers we have counts for
10 papers
Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?
Sebastian Falkner, Pablo Montero de Hijes, Christoph Dellago +1
Magnesium ions play an essential role in many biological processes but remain challenging to model in biomolecular simulations. Despite considerable scientific effort, classical fo…
Predictions of the interfacial free energy along the coexistence line from single-state calculations
Ignacio Sanchez-Burgos, Pablo Montero de Hijes, Eduardo Sanz +2
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physi…
Statistical mechanics of crystal nuclei of hard spheres
Marjolein de Jager, Carlos Vega, Pablo Montero de Hijes +2
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, th…
Unsupervised identification of crystal defects from atomistic potential descriptors
Lukáš Kývala, Pablo Montero De Hijes, Christoph Dellago
Identifying crystal defects is vital for unraveling the origins of many physical phenomena. Traditionally used order parameters are system-dependent and can be computationally expe…
Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
Amir Omranpour, Pablo Montero De Hijes, Jörg Behler +1
As the most important solvent, water has been at the center of interest since the advent of computer simulations. While early molecular dynamics and Monte Carlo simulations had to…
Anomalous Behavior in the Nucleation of Ice at Negative Pressures
Valentino Bianco, Pablo Montero de Hijes, Cintia P. Lamas +2
Ice nucleation is a phenomenon that, despite the relevant implications for life, atmospheric sciences, and technological applications, is far from being completely understood, espe…
The Young-Laplace equation for a solid-liquid interface
P. Montero de Hijes, K. Shi, E. G. Noya +4
The application of the Young-Laplace equation to a solid-liquid interface is considered. Computer simulations show that the pressure inside a solid cluster of hard spheres is small…
The kinetics of the ice-water interface from ab initio machine learning simulations
Pablo Montero de Hijes, Salvatore Romano, Alexander Gorfer +1
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techni…
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
P. Montero de Hijes, J. R. Espinosa, C. Vega +1
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Mole…
Equivalence between condensation and boiling in a Lennard Jones fluid
I. Sanchez-Burgos, P. Montero de Hijes, P. Rosales-Pelaez +2
Condensation and boiling are phase transitions highly relevant to industry, geology or atmospheric science. These phase transitions are initiated by the nucleation of a drop in a s…