Listar por autor "Algarra-González, Manuel"
Mostrando ítems 1-9 de 9
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CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm
Soto-Martín, Juan
; Peláez, Daniel; Algarra-González, Manuel (AIP, 2023)
In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ... -
CDs and N-CDs preparation from xylose and xylose-enriched biomass liquors for methyl orange photocatalytic degradation.
Rodríguez Carballo, Gabriela; Torres-Olea, Benjamín; Moreno-Tost, Ramón; Algarra-González, Manuel; Castro-Galiano, Eulogio; Maireles-Torres, Pedro Jesús[et al.] (2023)
CDs are newly discovered carbon nanoparticles that present unique properties. Each nanoparticle consists of a graphitic lattice core covered by a functionalized surface composed by several polar functional groups attached1,2. ... -
Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
Algarra-González, Manuel; Soto-Martín, Juan (ACS Publications, 2021-10-22)
The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ... -
Heterogeneous catalysis for the synthesis of carbon dots (CDs) from biomass source
Rodríguez Carballo, Gabriela; Moreno-Tost, Ramón; Algarra-González, Manuel; Fernandes, Sónia; Esteves Da Silva, Joaquim C.G.; Pinto da Silva, Luís; Esteves Da Silva, Joaquim C.G.[et al.] (2022)
It has been evaluated the capacity of several phosphate-based acid catalysts of transition metals such as vanadium and niobium in the synthesis of carbon dots (CDs) via a hydrothermal process. For this purpose, two sources ... -
M/TiO2 (M = Fe, Co, Ni, Cu, Zn) catalysts for photocatalytic hydrogen production under UV and visible light irradiation
Díaz, Laura; Rodríguez, V. D.; González-Rodríguez, M.; Rodríguez-Castellón, Enrique; Algarra-González, Manuel; Núñez, Pedro; Moretti, E.[et al.] (2021-05-28)
In order to improve the photocatalytic response of TiO2 to UV and visible light for hydrogen photoproduction, low cost M/TiO2 semiconductor catalysts were prepared by the impregnation method of five different first row ... -
Monitoring oocyte-based human pluripotency acquisition using synchrotron-based FTIR microspectroscopy reveals specific biomolecular trajectories
(Elsevier, 2023)The reprogramming of human somatic cells to induced pluripotent cells (iPSCs) has become a milestone and a paradigm shift in the field of regenerative medicine and human disease modeling including drug testing and genome ... -
Nanoporous Alumina Support Covered by Imidazole Moiety–Based Ionic Liquids: Optical Characterization and Application
Algarra-González, Manuel; López-Escalante, María Cruz; Martínez de Yuso García, María del Valle; Soto-Martín, Juan (IOAP-MDPI, 2022-11-23)
This work analyzes chemical surface and optical characteristics of a commercial nanoporous alumina structure (NPAS) as a result of surface coverage by different imidazolium-based ionic liquids (1-butyl-3-metylimidazolium ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
Soto-Martín, Juan; Algarra-González, Manuel; Peláez, Daniel (RSC, 2022-01-31)
In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ... -
Synthesis of porous graphene/TiO2 by use of recycled graphite
Jiménez-Jiménez, José; Algarra-González, Manuel; Rodríguez-Aguado, Elena; Rodríguez-Castellón, Enrique (2016-09-16)
Graphene-based nanomaterials are a kind of new technological materials with high interest for physicists, chemists and materials scientists. Graphene is a two-dimensional (2-D) sheet of carbon atoms in a hexagonal configuration ...