68 citations · 137 across the 16 of their papers we have counts for
18 papers
RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials
Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna +2
Porous-material adsorption studies require coordinated structure preparation, force-field selection, simulation, validation, and interpretation, making end-to-end automation diffic…
Reparameterizing GFN1-xTB for Ionic Liquids
F. Stavarache, S. Calero, J. M. Vicent-Luna
Ionic liquids are materials whose properties can be tailored for a wide range of applications, but their chemical diversity and complex electronic structure make systematic screeni…
Influence of Ultramicroporosity and Surface Chemistry on Dynamic CO2 Capture in Activated Carbons
S. Gooijer, P. Goosen, C. G. Díaz-Maroto +4
Activated carbons are promising adsorbents for post-combustion CO2 capture due to their high surface area, tunable microporosity, and resistance to moisture and flue-gas impurities…
Evaluating Blended Refrigerants for Thermochemical Energy Storage and Circular Refrigerant Recovery using Activated Carbons
H. Lucassen, A. Luna-Triguero, J. M. Vicent-Luna
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a pr…
Enhancing Direct Air Capture through Potassium Carbonate Doping of Activated Carbons
N. van Dongen, A. J. F. van Hoof, S. Calero +1
Direct air capture of carbon dioxide (CO) is one of the most promising strategies to mitigate rising atmospheric CO levels. Among various techniques, adsorption using porou…
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
Marko Petković, José-Manuel Vicent Luna, El\=ıza Beate Dinne +2
Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempti…
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites
Marko Petković, José Manuel Vicent-Luna, Vlado Menkovski +1
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space…
Adapted Thermodynamical Model for the Prediction of Adsorption in Nanoporous Materials
F. Stavarache, A. Luna-Triguero, S. Calero +1
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate…
Computing solubility and thermodynamics properties of H2O2 in water
Tijin H. G. Saji, José Manuel Vicent-Luna, Thijs J. H. Vlugt +2
Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carl…
Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal-Organic Frameworks
J. M. Vicent-Luna, A. Luna-Triguero
The adsorption of fluorocarbons has gained significant importance as its use as refrigerants in energy storage applications. In this context, the adsorption behavior of two low glo…
Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI
Haibo Xue, José Manuel Vicent-Luna, Shuxia Tao +1
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great…
On the use of Water and Methanol with Zeolites for Heat Transfer
Rafael M. Madero-Castro, Azahara Luna-Triguero, Andrzej Sławek +2
Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies ar…
Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles
Juan Antonio Seijas-Bellido, Bipasa Samanta, Karen Valadez-Villalobos +8
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In th…
A Reparameterized Density Functional Tight-Binding Method for Engineering phase-stable CsPbX\textsubscript{3} Perovskites
Sander Raaijmakers, Mike Pols, José Manuel Vicent-Luna +1
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical deg…
The Role of Solvents in the Formation of Methylammonium Lead Triiodide Perovskite
Junke Jiang, José Manuel Vicent-Luna, Shuxia Tao
Metal halide perovskites (MHPs) are gaining increasing attention as low-cost, high-performance semiconductors for optoelectronics. In particular, their solution processing is compa…
Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method
J. M. Vicent-Luna, S. Apergi, S. Tao
In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their outstanding performance. The…
Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study
Mike Pols, José Manuel Vicent-Luna, Ivo Filot +2
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation…
Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites
Salvador Rodriguez-Gomez Balestra, Jose Manuel Vicent-Luna, Sofia Calero +2
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellen…