GIUV2025-670
The research activity is focused on the computational modeling of multifunctional materials, combining advanced computational tools that include quantum mechanics methods based on Density Functional Theory (DFT), as well as molecular dynamics (MD) simulations using interatomic potentials. This approach enables the design and study of materials at the atomic and molecular level, facilitating the understanding of structure¿property relationships in a wide range of material systems. The main research lines include:
Porous Materials and Metal¿Organic Frameworks (MOFs):
Development of advanced metal¿organic frameworks with key applications in CO¿ capture and reuse, detoxification of hazardous compounds, heterogeneous catalysis, and photo- and electrocatalytic devices. Modeling of structural and dynamic defects in MOFs and their impact on stability, flexibility, and functional properties. Design of strategies to optimize synthesis and enhance the mechanical and chemical properties of these materials.
Surface¿Molecule Interactions:
Study of solid¿liquid interfaces in biological and functional systems, exploring key molecular interactions in ...The research activity is focused on the computational modeling of multifunctional materials, combining advanced computational tools that include quantum mechanics methods based on Density Functional Theory (DFT), as well as molecular dynamics (MD) simulations using interatomic potentials. This approach enables the design and study of materials at the atomic and molecular level, facilitating the understanding of structure¿property relationships in a wide range of material systems. The main research lines include:
Porous Materials and Metal¿Organic Frameworks (MOFs):
Development of advanced metal¿organic frameworks with key applications in CO¿ capture and reuse, detoxification of hazardous compounds, heterogeneous catalysis, and photo- and electrocatalytic devices. Modeling of structural and dynamic defects in MOFs and their impact on stability, flexibility, and functional properties. Design of strategies to optimize synthesis and enhance the mechanical and chemical properties of these materials.
Surface¿Molecule Interactions:
Study of solid¿liquid interfaces in biological and functional systems, exploring key molecular interactions in catalytic processes, adsorption, and chemical reactivity. Design of active surfaces that promote selective interactions for applications in sensing and advanced catalysis.
This research is characterized by its interdisciplinary approach, combining theory and simulation with experimental collaborations to validate and expand the knowledge obtained at the computational level. Over the course of its development, this line of research has made significant contributions, generating new insights into the fundamental mechanisms governing the properties of multifunctional materials and publishing in high-impact scientific journals.
The main goal is to advance the development of advanced materials for sustainable applications, renewable energies, efficient catalysis, and environmental technologies¿contributing to solving global challenges and fostering innovation in materials science.
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- Diseñar a traves de estudios teoricos de materiales avanzados para diferentes aplicaciones
- Design and Optimization of Multifunctional Materials.Designing advanced porous materials using computational techniques, studying their stability, electronic structure and functionality to establish a relationship between property and function.
- Surface Science.Investigating the surfaces of multifunctional materials, exploring the molecular interactions at the interface that affect crystal morphology.
| Name | Nature of participation | Entity | Description |
|---|---|---|---|
| NEYVIS ALMORA BARRIOS | Director | Universitat de València | |
| Research team | |||
| JORGE ESCORIHUELA FUENTES | Collaborator | Universitat de València | |
- -
- Physical Chemistry
