Análisis y Simulación Molecular de Fluidos (AdF)

; Santamaría, Sara; Escobedo Monge, María Antonieta; Trenzado, José L.; Diez Cabanes, Valentin; Gutiérrez Vega, Alberto

; Atilhan, Mert; Aparicio Martínez, Santiago

(2026-07, ACS Publications)

Artículo

Bridging molecular interactions and macroscopic thermodynamics in deep eutectic solvents for CO₂ capture

Gutiérrez Vega, Alberto

; Moslehi, Hoda; Aparicio Martínez, Santiago

; Hosseini, Sayed Mostafa

(2026-06, Elsevier)

Artículo

A three-tier in silico toxicology framework for formulated essential-oil nanocapsules: integrating molecular hazard, release kinetics and nano-bioavailability for safe-and-sustainable-by-design assessment

; Diez Cabanes, Valentin; Gutiérrez Vega, Alberto

; Fernández Pampín, Natalia

; Rumbo Lorenzo, Carlos

; Marson, Domenico; Laurini, Erik; Aparicio Martínez, Santiago

(2026-09, Elsevier)

Artículo

Thymol-Based Natural Deep Eutectic Solvents under Pressure: A Novel Platform for Green Solvents

Ozkilinc, Ozge; Bol Arreba, Alfredo

; Soler, Miguel Angel; Fogolari, Federico; Aparicio Martínez, Santiago

(2025-09, American Chemical Society)

Artículo

Molecular layering and CO₂ selectivity in graphene-supported natural deep eutectic solvent films: An in-silico investigation

; Aguilar Cuesta, Nuria

(2026-01, Elsevier)

Artículo

Molecular mechanisms of β-cyclodextrin solubilization in natural deep eutectic solvents: A quantum chemical investigation

; Escobedo Monge, María Antonieta; Escobedo-Monge, Marlene Fabiola; Bol Arreba, Alfredo

; Atilhan, Mert; Aparicio Martínez, Santiago

(2026-02, Elsevier)

Artículo

Nature's tool kit: Designing biocompatible and affordable NADES for sustainable extraction of plant bioactives

; Escobedo Monge, María Antonieta; Marcos Villa, Pedro A.

; Esteban-Ollo, José Antonio; Montejo-Gil, Laura; Conde-Rioll, María; Atilhan, Mert; Bol Arreba, Alfredo

Alcalde García, Rafael T.

(2025-03, Elsevier)

Artículo

Beyond the blend: Unveiling the thermophysical fingerprints of hydrated choline chloride deep eutectic systems with bio-derived and synthetic hydrogen bond donors

; Huerta Sainz, Sergio de la

; Diez Cabanes, Valentin; Escobedo Monge, María Antonieta; Trenzado, José Luis; Atilhan, Mert; Bol Arreba, Alfredo

; Tapia Estévez, M.ª José

(2025-11, Elsevier)

Artículo

In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment

Navarro Cuñado, A. Marta

; Huerta Sainz, Sergio de la

; Gutiérrez Vega, Alberto

Escobedo Monge, María Antonieta; Huerta Sainz, Sergio de la

(2025, Elsevier)

Artículo

Rational Design of Eco-Friendly Deep Eutectic Solvent Systems for the Recovery of High-Value Phytosterol Compounds

; Esteban-Ollo, José Antonio; Montejo-Gil, Laura; Conde-Rioll, María; Atilhan, Mert; Bol Arreba, Alfredo

; Di Pietro, Maria Enrica; Gutiérrez Vega, Alberto

(2025-06, Springer)

Artículo

A paradigm for natural eutectic solvents based on fatty acids: Molecular interactions and toxicological considerations

Martel Martín, Sonia

; Aguilar Cuesta, Nuria

; Escamilla Roa, Elisabeth

; Matroodi, Fatima; Rossi, Barbara; Mele, Andrea

(2024-11, Elsevier)

Artículo

Theoretical multiscale study on the properties, aqueous solution behavior and biological impact of zinc oxide nanoparticles

Aguilar Cuesta, Nuria

; Rozas Azcona, Sara

; Rumbo Lorenzo, Carlos

; Barros García, Rocío

(2024-03, Elsevier)

Artículo

Theoretical investigation of carbon dioxide adsorption on MgH2 with a cobalt catalyst

; Gennari, Fabiana C.; Atilhan, Mert; Bol Arreba, Alfredo

Parra de la Parra, Sandra de la

(2024-01-26, Royal Society of Chemistry)

Artículo

Comparative toxicological analysis of two pristine carbon nanomaterials (graphene oxide and aminated graphene oxide) and their corresponding degraded forms using human in vitro models

; Fernández Pampín, Natalia

; Garroni, Sebastiano

; Poddighe, Matteo; Fuente Vivas, Dalia de la

; Barros García, Rocío

; Tamayo Ramos, Juan Antonio

; Rumbo Lorenzo, Carlos

(2024-05, Elsevier)

Artículo

A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent

; Atilhan, Mert; Aparicio Martínez, Santiago

(2022-05-27, AIP Publishing)

Artículo

Insights on novel type V deep eutectic solvents based on levulinic acid

Gutiérrez Vega, Alberto

; Zamora Pastor, Lorena; Benito, Cristina; Atilhan, Mert; Aparicio Martínez, Santiago

(2022-03-07, AIP Publishing)

Artículo

Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions

Marcos Villa, Pedro A.

; Aguilar Cuesta, Nuria

; Rozas Azcona, Sara

(2024-07-11, AIP Publishing)

Artículo

A study on monoterpenoid-based natural deep eutectic solvents