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Theoretical characterization of new dynamic bonds for responsive materials and their optical properties
(2023-06-16)
En esta tesis, hemos investigado diferentes tipos de enlaces dinámicos como FLP-linker y las interacciones metal-ligando con propiedades mecánicas favorables para su incorporación en materiales poliméricos. Además de esto, ...
Electronic Descriptors for Supervised Spectroscopic Predictions
(American Chemical Society, 2023-03)
Spectroscopic properties of molecules hold great importance for the description of the molecular response under the effect of UV/vis electromagnetic radiation. Computationally expensive ab initio (e.g., MultiConfigurational ...
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
(American Chemical Society, 2023-02)
First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for ...
Waterborne hybrid polyurethane coatings containing Casein as sustainable green flame retardant through different synthesis approaches
(Elsevier, 2023-01)
Waterborne polyurethane (WPU) dispersions were prepared for flame retardant coatings. Specifically, alkoxysilane-capped polycaprolactone-based WPUs were synthesized employing the acetone process, and Casein, as a green and ...
Microscopic versus Macroscopic Glass Transitions and Relevant Length Scales in Mixtures of Industrial Interest
(American Chemical Society, 2023-02)
We have combined X-ray diffraction, neutron diffraction with polarization analysis, small-angle neutron scattering (SANS), neutron elastic fixed window scans (EFWS), and differential scanning calorimetry (DSC) to investigate ...
Supramolecular Networks Obtained by Block Copolymer Self-Assembly in a Polymer Matrix: Crystallization Behavior and Its Effect on the Mechanical Response
(American Chemical Society, 2023-02)
In recent years, there has been growing interest in the study of supramolecular networks obtained by self-assembly of amphiphilic molecules due to their responsive behavior to different external stimuli. The possibility ...
Chiral and Catalytic Effects of Site-Specific Molecular Adsorption
(American Chemical Society, 2023-02)
The changes of properties and preferential interactions based on subtle energetic differences are important characteristics of organic molecules, particularly for their functionalities in biological systems. Only slightly ...
Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
(2023-03-23)
Carbon monoxide (CO) is a neurotoxic gas emitted for instance in combustion reaction. Therefore it hasbeen sought for air treatment solution, where CO oxidation is a straight forward choice. In ultra highvacuum conditions ...
Large-scale and linear-scaling quantum mechanics computational methods to characterize the DNA G-quadruplexes and their interaction with small molecules
(2023-03-03)
Los G-quadruplex han suscitado un gran interés en los últimos años para desarrollar terapias contra el cáncer. Estas estructuras de ADN pueden encontrarse en los telómeros y/o promotores de oncogenes, y se ha observado que ...
From nano to the macro: tuning hierarchical aggregation of thermoresponsive PEG/PCL-based polyurethanes via molar mass/composition control
(Springer, 2023-05)
Amphiphilic hyperbranched polyurethanes (HPUs) based on PEG and PCL are promising for several biomedical applications. However, the lack of control over the molar mass and composition hinders a deep understanding of the ...