19 citations · 25 across the 6 of their papers we have counts for
6 papers
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
Nuria H. Espejo, Pablo Llombart, Andrés González de Castilla +3
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating un…
ChemFit: A framework for automated high-dimensional model parameter optimization
Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara +4
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automa…
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo +3
Glyphosate, the most widely used herbicide worldwide, crystallizes through complex intermolecular interactions that are strongly influenced by synthesis-derived impurities. Underst…
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
Nicodemo Di Pasquale, Jesus Algaba, Pablo Montero de Hijes +12
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly thr…
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…
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…