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Orchestrated mass transport for quantitative liquid-phase transmission electron microscopy
(2023-11-03)
This doctoral thesis was realized at the frontier between Liquid-Phase Transmission Electron Microscopy (LP-TEM) and Microfluidics. It contributes to the elevation of LP-TEM to a quantitative experimental technique for the ...
Fast correction of errors in the DFT-calculated energies of gaseous nitrogen-containing species
(Wiley, 2021-03-03)
Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the ...
Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations
(RSC, 2023-10)
Transition metals directly contribute to the neurotoxicity of the aggregates of the amyloid-forming Aβ peptide. The understanding and rationalization of the coordination modes of metals to Aβ amyloid is, therefore, of ...
The Debye’s model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study
(AIP, 2023-10)
By means of massive (more than 1.2 · 106 molecules) molecular dynamics simulations at 300 K we have disentangled self- and cross-dipolar contributions to the dielectric relaxation of liquid water that cannot be experimentally ...
Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks
(MDPI, 2022-11-13)
The present work reports on a detailed discussion about the synthesis, characterization, and luminescence properties of three pairs of enantiopure 3D metal–organic frameworks (MOFs) with general formula {[Ln2(L/D-tart)3( ...
Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering
(ACS, 2021-05-07)
Our recent work demonstrates that certain flavoproteins can catalyze the redox activation of Pt(IV) prodrug complexes under light irradiation. Herein, we used site-directed mutagenesis on the mini singlet oxygen generator ...
Influence of chain topology on gel formation and direct ink printing of model linear and star block copolymers with poly(ethylene oxide) and poly(ε-caprolactone) semi-crystalline blocks
(Elsevier, 2023-12-11)
In this work, a set of well-defined linear triblock copolymers and star block copolymers (3 and 4-arms) with semi crystalline blocks consisting of poly(ethylene oxide) (PEO) and poly(epsilon-caprolactone) (PCL), synthesized ...
Minimum conditions for accurate modeling of urea production via co-electrolysis
(Nature, 2023)
Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes are still ...
Lignin solvation by ionic liquids: The role of cation
(Elsevier, 2020-01-30)
The use of ionic liquids as solvents for the processing of lignocellulosic material has received considerable attention in the last years, since it presents remarkable advantages over previous solvent-based procedures. In ...
On the dynamics of polymers and biomolecules through the use of machine learning algorithms
(2023-10-25)
El diseño y desarrollo de nuevos materiales con propiedades mecánicas, químicas o fisicoquímicas específicas a menudo involucra procesos que demandan una considerable inversión de tiempo y dinero, entre otros recursos. Por ...