Results 1 to 10 of about 1,526 (131)

Artificial Intelligence-Driven Inverse Design of Singlet Fission Candidates in the Acene family. [PDF]

Adv Sci (Weinh)
In this work, we describe an AI‐driven inverse design platform predicting S1 and T1 energies across acenes with high accuracy. Using Hammett σ constants as descriptors and RNN models coupled with optimization algorithms, it efficiently explores ≈1014 structures, uncovering novel SF candidates from benzene to pentacene. Freely accessible at https://alba.
Uceda RG, Pérez-Cañedo B, Míguez-Lago S, Cruz CM, Torres JJ, Núñez O, Álvarez de Cienfuegos L, Mota AJ, Miguel D, Cuerva JM.   +9 more
europepmc   +2 more sources

Site-Specific Features Guiding Effective Reversible Photocontrol of Tryptophan Synthase With the Unnatural Amino Acid AzoF. [PDF]

Chembiochem
Reversible photocontrol of enzymes can be achieved with the azobenzene‐based photoswitchable unnatural amino acid AzoF. Screening of 85 AzoF incorporation positions in tryptophan synthase identified three features that appear to promote effective photocontrol with a success rate of up to 83%, which provides a simple guide towards the design of ...
Hiefinger C, Laberer S, Drexler L, Duran C, Bartl M, Osuna S, Hupfeld A.   +6 more
europepmc   +2 more sources

Continuous-Flow Microfluidic Synthesis Enhances C₂₊ Selectivity for Cu₂O Catalysts. [PDF]

Adv Sci (Weinh)
Microfluidic devices are used to prepare Cu2O nanoparticles under laminar flow conditions, which exhibit enhanced selectivity in the CO2‐to‐C2+ reaction due to their nanoporosity and high defect concentration. Cu2O prepared using standard solution methods displays decreased CO2‐to‐C2+ selectivity due to the absence of similar properties. Altogether, we
Casas C, Ngo AT, Vale JP, Falcó O, Martí G, Amazian M, Mayans J, Estradé S, Gil-Sepulcre M, Andreu T, Peiró F, Mayor TS, Yedra L, García-Antón J, Puigmartí-Luis J, Sala X, Matheu R.   +16 more
europepmc   +2 more sources

Unraveling A4GALT Mechanism and Its Modulation With Adamantyl-Galactosylceramide Analogues: Advancing Fabry Disease Therapeutic Strategies. [PDF]

Angew Chem Int Ed Engl
A 310‐helix‐mediated conformational switch promotes a front‐face SNi‐like catalysis by human A4GALT. Mechanism‐guided design identifies AdaGalCer as a selective modulator of globotriaosylceramide (Gb3) biosynthesis, opening a clear route toward new Fabry disease therapeutics.
de Koster N, Vidal-Gironès Ò, de Graaf R, Kok K, Lelieveld LT, Hoogervorst J, Ferraz MJ, Rivas-Fernández JP, Lammers RF, Overkleeft HS, Aerts JMFG, Boot RG, Rovira C, Artola M.   +13 more
europepmc   +3 more sources

Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

Inorganics, 2023
In this review, we want to explain how the burning of fossil fuels is pushing us towards green energy. Actually, for a long time, we have believed that everything is profitable, that resources are unlimited and there are no consequences.
Jesús Antonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater   +3 more
doaj   +1 more source

Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

Nature Communications, 2021
Controlling the electronic states of molecules is a fundamental challenge for future sub-nanoscale device technologies but the external dynamical control of these states still awaits experimental realization.
Isaac Alcón, Raúl Santiago, Jordi Ribas-Arino, Mercè Deumal, Ibério de P. R. Moreira, Stefan T. Bromley   +5 more
doaj   +1 more source

La estructuración de una herramienta para la enseñanza de la química de bachillerato (EduQuim) utilizando la plataforma Moodle [PDF]

Ikastorratza.e-Revista de Didáctica, 2020
The EduQuim tool has been structured in Moodle with the B-learning modality in order to carry out research in the teaching and learning of Chemistry in high school students.
Mary Luz Tovar, Morella Sánchez, Klaus Serny, Fernando Ruette   +3 more
doaj   +1 more source

Thermoelectric properties through a wire composed of isoprene molecules

AIP Advances, 2020
In this work, we study the electrical and thermoelectric properties through carbon bonds acting as nanowires derived from linear unsaturated organic molecules with a π conjugated system composed of isoprene molecules (NWIM) linked to leads.
Miguel Andrés Rivera Mateus, J. H. Ojeda, Daniel Gallego   +2 more
doaj   +1 more source

Catalytic Oxidation of Primary C–H Bonds in Alkanes with Bioinspired Catalysts

CHIMIA, 2020
Catalytic oxidation of primary C–H bonds of alkanes with a series of iron and manganese catalysts is investigated. Products resulting from oxidation of methylenic sites are observed when hexane (S1) is used as model substrate, while corresponding primary
Valeria Dantignana, Anna Company, Miguel Costas   +2 more
doaj   +1 more source

LA QUÍMICA COMPUTACIONAL COMO HERRAMIENTA PARA ENTENDER PROCESOS QUÍMICOS Y BIOQUÍMICOS A NIVEL MOLECULAR

infoANALITÍCA, 2020
Con el avance de la tecnología, la química computacional se ha convertido en pieza clave de las investigaciones científicas. Hoy en día, la química computacional ha logrado obtener métodos y algoritmo capaces de reducir errores en la predicción de ...
Sebastián Cuesta H., Lorena Meneses O.
doaj   +1 more source