90 citations · 189 across the 7 of their papers we have counts for
7 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…
Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems
Hugo Marques, Andrés González de Castilla, Simon Müller +1
Recently an improved long-range model for electrolyte solutions was developed that is applicable from infinite dilution to pure salt. This paper tests this claim for the first time…
On the analogy between the restricted primitive model and capacitor circuits. Part II: A generalized Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term with corrections for low and variable relative permittivity
Andrés González de Castilla, Simon Müller, Irina Smirnova
We present a novel, thermodynamically consistent modification of the Pitzer-Debye-Hückel term and its extension for concentration dependent density, molar mass and relative permitt…
On the analogy between the restricted primitive model and capacitor circuits: Semi-empirical alternatives for over- and underscreening in the calculation of mean ionic activity coefficients
Andrés González de Castilla, Simon Müller, Irina Smirnova
The analogy between the restricted primitive model and capacitor circuits, originally described decades ago for the Mean Spherical Approximation, is explored to demonstrate its tra…
Calculation of Thermodynamic Equilibria with the Predictive Electrolyte Model COSMO-RS-ES: Improvements for Low Permittivity Systems
Simon Müller, Andrés González de Castilla, Christoph Taeschler +2
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25°C in which strong ion pairing is expected due to a low static permittivity of th…
Evaluation and Refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free Energies of Transfer of Ions
Simon Müller, Christoph Taeschler, Andreas Klein +1
The new predictive electrolyte model COSMO-RS-ES is evaluated and refined for the calculation of solubilities of salts in mixed solvent systems. It is demonstrated that the model i…