1 a 10 de 10 Resultados
28 feb. 2024
De la Torre, Gema; Paramio, Irene; Torres, Tomás, 2024, "Controlling the reactivity of phthalonitriles for the efficient synthesis of chiral phthalocyanines with self-assembly abilities [dataset]", https://doi.org/10.21950/T22OXY, e-cienciaDatos, V1
Binaphthol-bridged phthalonitriles are common precursors for the preparation of chiral phthalocyanines (Pcs). However, self-condensation of these phthalonitriles usually leads to the target Pcs in extremely low yields. In this work, we report a smart approach to enhance the react... |
28 feb. 2024
Paramio, Irene; Salazar, Ainhoa; Jordà-Redondo, Mireia; Nonell, Santi; Torres, Tomás; De la Torre, Gema, 2024, "Nanostructured AABB Zn (II) phthalocyanines as photodynamic agents for bacterial inactivation [dataset]", https://doi.org/10.21950/VPQUHK, e-cienciaDatos, V1
The ability of amphiphilic Phthalocyanine (Pc) photosensitizers (PS) (Zn(II)Pcs PS1, PS2, and PS3) to assemble into cationic nanoparticles in water and to photo-inactivate bacterial strains is demonstrated. All the synthesized Zn(II)Pcs exhibit an AABB functionalization pattern,... |
28 feb. 2024
Salazar, Ainhoa; Moreno Simoni, Marta; Kumar, Sumit; Labella, Jorge; Torres, Tomás; De la Torre, Gema, 2024, "Supramolecular subphthalocyanine cage as catalytic container for the functionalization of fullerenes in water [dataset]", https://doi.org/10.21950/IIQ183, e-cienciaDatos, V1
It is reported the first example of a supramolecular cage that works as a catalytic molecular reactor to perform transformations over fullerenes in aqueous medium.Taking advantage of the ability of metallo–organic Pd(II)-subphthalocyanine (SubPc) capsules to form stable host:gues... |
28 feb. 2024
Durán-Sampedro, Gonzalo; Xue, Evelyn Y.; Moreno Simoni, Marta; Paramio, Celia; Torres, Tomás; Dennis K. P. Ng; De la Torre, Gema, 2024, "Glycosylated BODIPY- incorporated Pt(II) metallacycles for targeted and synergistic chemo-photodynamic therapy [dataset]", https://doi.org/10.21950/PPAP6T, e-cienciaDatos, V1
Pt(II)-BODIPY complexes combine the chemotherapeutic activity of Pt(II) with the photocytotoxicity of BODIPYs. Additional conjugation with targeting ligands can boost the uptake by cancer cells that overexpress the corresponding receptors. We describe two Pt(II) triangles, 1 and... |
20 feb. 2024
Zotti, Linda Angela, 2024, "Geometries-DTP", https://doi.org/10.21950/BLB9NR, e-cienciaDatos, V1
Data employed to obtain the results contained in the manuscript "Antiaromatic non-alternant heterocyclic compounds as molecular wires". The methodology applied is a combination of DFT and Green´s functon techniques. |
5 dic. 2023
Lozano González, José María; Montoya Novillo, Mónica; Valverde Bastardo, Silvia; Martín Basanta, Marta; Rivilla Palma, Rafael; Lucena Marotta, Juan José; López Rayo, Sandra, 2023, "Evaluation of Siderophores Generated by Pseudomonas Bacteria and Their Possible Application as Fe Biofertilizers", https://doi.org/10.21950/GFKHU3, e-cienciaDatos, V1
The application of synthetic iron chelates to overcome iron deficiency in crops is leading to a high impact on the environment, making it necessary to find more friendly fertilizers. A promising alternative is the application of biodegradable iron chelates, such as those based on... |
González-Vázquez, Jesús; Marante, Carlos; Klinker, Markus; Borràs, Josep V.; Corral, Inés; Argenti, Luca; Martín, Fernando, 2023, "XChem_v1", https://doi.org/10.21950/GHWTML, e-cienciaDatos, V3
This dataset contains the first release of XChem code as registered at the Madrid Registry of Intelectual property (reg. num. 16/2022/2643). It includes the source code, installation instructions, manuals, tutorials and examples |
25 feb. 2023
XChem is a solution for an all-electron ab-initio calculation of the electronic continuum of molecular systems. XChem combines the tools of quantum chemistry (as implemented in Molcas) and scattering theory to accurately account for electron correlation in the single-ionization c... |
Amo-Ochoa, Pilar; Maldonado, Noela; Latorre, Ana; Zamora, Félix; Somoza, Álvaro; Gómez-García, Carlos J.; Bastida, Agatha, 2022, "A nanostructured Cu(II) coordination polymer based on alanine as a tri-functional mimic enzyme and efficient composite in the detection of Sphingobacteria", https://doi.org/10.21950/NR3KKL, e-cienciaDatos, V1
This research raises the potential use of coordination polymers as new useful materials in two essential research fields, allowing the obtaining of a new multi artificial enzyme with the capacity to inhibit the growth of bacteria resistance. The fine selection of the ligands allo... |
8 mar. 2021
Ismanuel Rabadan; Jimena D. Gorfinkiel, 2021, "Electronic energies, quantum defects and half-lives for the first three water resonances above the B state of H2O+", https://doi.org/10.21950/LQYPTM, e-cienciaDatos, V3
Finding solutions of the continuum spectra of the time-independent Schrodinguer equation for the water molecule |
