Listar Departament: Química Física i Analítica por título
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Directed Two-Photon Absorption in CdSe Nanoplatelets Revealed by k‑Space Spectroscopy
American Chemical Society (2017)We show that two-photon absorption (TPA) is highly anisotropic in CdSe nanoplatelets, thus promoting them as a new class of directional two-photon absorbers with large cross sections. Comparing two-dimensional k-space ... -
Disclosing the Biocide Activity of α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) Solid Solutions
MDPI (2022-09-11)n this work, α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant Staphylococcus aureus) and antifungal (against Candida albicans) activities are reported. A plethora of ... -
Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical Insights
Royal Society of Chemistry (2016)This work combines experimental and computational techniques to exploit the best of both methodologies and thus provide a tool for understanding the geometry, cluster coordination, electronic structure, and optical ...
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Disclosing the nature of vacancy defects in α-Ag2WO4
Elsevier (2023-08)Defects at semiconductors with electron acceptor and donor sites govern the electronic and optoelectronic applications due to their unique electronic properties. This work provides deep insight into the nature of defects and ...
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Discovery of a Histidine‐Based Scaffold as an Inhibitor of Gut Microbial Choline Trimethylamine‐Lyase
Wiley (2020-08-22)Anaerobic choline metabolism by human gut microbiota to produce trimethylamine (TMA) has recently evolved as a potential therapeutic target because of its association with chronic kidney disease and increased cardiovascular ...
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Discovery of polycyclic aromatic acid metabolites in fish exposed to the petroleum compounds 1-methylphenanthrene and 1,4-dimethylphenanthrene
Elsevier (2024)Most of the polycyclic aromatic hydrocarbons (PAHs) in petroleum are alkylated (alkyl PAHs), still the metabolism of these alkyl PAHs to the expected acid products (polycyclic aromatic acids; PAAs) has yet to be demonstrated ...
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Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations
American Chemical Society (2024-01-22)The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a ...
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Diseño computacional de catalizadores biológicos
Real Sociedad Española de Química (2011)Enzymes are a source of inspiration for the design of new and powerful industrial catalysts able to work, in principle, in mild conditions of pressure, temperature and solvents. The Transition State of the reaction is the ...
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Dithiolene dimetallic molybdenum(V) complexes displaying intraligand charge transfer (ILCT) emission
Royal Society of Chemistry (2013)Bifunctional dithiolene ligands have been coordinated to the MoV(O)(μ-S2)MoV(O) unit to afford [Mo2O2(μ-S)2(BPyDTS2)2]2− (12−) (BPyDTS2 (2-bis-(2-pyridyl)methylene-1,3-dithiolene) dianions. Reaction of the 12− molybdenum ...
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Do Dynamic Effects Play a Significant Role in Enzymatic Catalysis? A Theoretical Analysis of Formate Dehydrogenase
Wiley-VCH (2010)A theoretical study of the protein dynamic effects on the hydride transfer between the formate anion and nicotinamide adenine dinucleotide (NAD+), catalyzed by formate dehydrogenase (FDH), is presented in this paper. The ...
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Do zwitterionic species exist in the non-enzymatic peptide bond formation?
The Royal Society of Chemistry (2012-09-30)The use of proper computational methods and models has allowed answering the controversial question of whether zwitterionic species exist in the mechanism of peptide bond synthesis in aqueous solution. In fact, the different ...
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Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water
International Union of Pure and Applied Chemistry (2011)2D free-energy surfaces for transfer of the methoxymethyl cation between two water molecules are constructed from molecular dynamics (MD) simulations in which these atoms are treated quantum-mechanically within a box of ...
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Dominant channels of exciton spin relaxation in photoexcited self-assembled (In,Ga)As quantum dots
American Physical Society (2011-04-22)We present a comprehensive theoretical investigation of spin relaxation processes of excitons in photoexcited self-assembled quantum dots. The exciton spin relaxations are considered between dark- and bright-exciton states ...
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Dopant segregation analysis on Sb:SnO2 nanocrystals
Wiley (2011-08-26)The development of reliable nanostructured devices is intrinsically dependent on the description and manipulation of materials properties at the atomic scale. Consequently, several technological advances are dependent on ...
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Double-crowned 2D semiconductor nanoplatelets with bicolor power-tunable emission
Springer Nature (2022)Nanocrystals (NCs) are now established building blocks for optoelectronics and their use as down converters for large gamut displays has been their first mass market. NC integration relies on a combination of green and red ...
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Drug use by music festival attendees: A novel triangulation approach using self-reported data and test results of oral fluid and pooled urine samples
Taylor & Francis (2019)Background: Self-reported data are commonly used when investigating illicit substance use. However, self-reports have well-known limitations such as limited recall and socially desirable responding. Mislabeling or ...
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Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV‑1 Protease
American Chemical Society (2016-11)HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process of HIV-1 virus, which explains why it has been the main target for design of drugs against acquired immunodeficiency syndrome ...
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Dynamic correlation networks in human peroxisome proliferator-activated receptor-γ nuclear receptor protein
Springer-Verlag (2010)Peroxisome proliferator-activated receptor-γ nuclear receptor (PPAR-γ) belongs to the superfamily of nuclear receptor proteins that function as ligand-dependent transcription factors and plays a specific physiological role ...
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Dynamic effects on reaction rates in a Michael Addition catalyzed by Chalcone Isomerase. Beyond the frozen environment approach
American Chemical Society (2008)We present a detailed microscopic study of the dynamics of the Michael addition reaction leading from 6′-deoxychalcone to the corresponding flavanone. The reaction dynamics are analyzed for both the uncatalyzed reaction ...
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Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase
American Chemical Society (2014)M.TaqI is a DNA methyltransferase from Thermus aquaticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine to the N6 position of an adenine, a process described only in prokaryotes. We have used ...
