Browsing QFA_Articles by Title
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Bactericidal activity of Ag4V2O7/β-AgVO3 heterostructures against antibiotic-resistant Klebsiella pneumoniae
Elsevier (2022-10)Although Ag-based materials are efficient against antibiotic-resistant bacteria, their high toxicity to living organisms represents a major challenge for obtaining useful products. In this work, we report the bactericidal ... -
Band structure engineering via piezoelectric fields in strained anisotropic CdSe/CdS nanocrystals
Nature Publishing Group (2015)Strain in colloidal heteronanocrystals with non-centrosymmetric lattices presents a unique opportunity for controlling optoelectronic properties and adds a new degree of freedom to existing wavefunction engineering and ... -
Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride
American Chemical Society (2022-10-14)Formic acid (FA) dehydrogenation is an attractive process in the implementation of a hydrogen economy. To make this process greener and less costly, the interest nowadays is moving toward non-noble metal catalysts and ... -
Behavior of Bi2S3 under ultrasound irradiation for Rhodamine B dye degradation
Elsevier (2021-10-16)In this study, we have demonstrated that Bi2S3 semiconductor under ultrasound behaves as a piezoelectric material, facilitating the transfer of electrons and holes, thus enabling the formation of oxidizing agents. In the ... -
Benchmarking of DFTmethods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidalMo(3)S(4)clusters
Wiley (2020-06-25)Here, the kinetics of the concerted [3 + 2] cycloaddition reaction between the [Mo3(μ3‐S)(μ‐S)3Cl3(dmen)3]+ (dmen = N,N′‐dimethyl‐ethylenediamine) ([1]+) cluster and various alkynes to form dithiolene derivatives is ... -
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
American Chemical Society (2017-02)Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ... -
Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis
American Physical Society (2016-06)We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β−Bi2O3) at high pressure by means of optical absorption measurements combined with ab initio electronic band ... -
Beyond universal volume scaling: tailoring two-photon absorption in nanomaterials by heterostructure design
ACS Publications (American Chemical Society) (2023-07-28)Colloidal semiconductor nanomaterials present broadband, with large cross-section, two-photon absorption (2PA) spectra, which turn them into an important platform for applications that benefit from a high nonlinear optical ... -
Biexcitons in CdSe nanoplatelets: geometry, binding energy and radiative rate
Royal Society of Chemistry (2022-05-13)Biexciton properties in semiconductor nanostructures are highly sensitive to quantum confinement, relative electron–hole masses, dielectric environment and Coulomb correlations. Here we present a variational Quantum Monte ... -
Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay
Wiley (2021-09-22)The novel [W3S4H3(edpp)3]+ (edpp=(2-aminoethyl)diphenylphosphine) (1+) cluster hydride with an acidic −NH2 functionality has been synthetized and studied. Its crystal structure shows the characteristic incomplete W3S4 ... -
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
American Chemical Society (2017-04)In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ... -
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
Springer Nature (2018-03)In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ... -
Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT
American Chemical Society (2014-08)The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine ... -
Binuclear Sulfide Niobium Clusters Coordinated by Diimine Ligands: Synthesis, Structure, Photocatalytic Activity and Optical Limiting Properties
Wiley (2015)Substitution reactions of binuclear niobium cluster anion [Nb2S4(NCS)8]4– with different types of pyridine-based diimine ligands have been carried out. In the case of 2,2′-bipyridine (bipy) and its derivatives, only ... -
Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV?2 and Other Important Public Health Pathogens
American Chemical Society (2021-09-21)The current unprecedented coronavirus pandemic (COVID-19) is increasingly demanding advanced materials and new technologies to protect us and inactivate SARS-CoV-2. In this research work, we report the manufacture of Ag3PO4 ... -
Biocompatibility and inflammatory response of silver tungstate, silver molybdate, and silver vanadate microcrystals
(2023)Silver tungstate (α-Ag2WO4), silver molybdate (β-Ag2MoO4), and silver vanadate (α-AgVO3) microcrystals have shown interesting antimicrobial properties. However, their biocompatibility is not yet fully understood. ... -
Biomagnification of organochlorine pollutants in farmed and wild gilthead sea bream (Sparus aurata) and stable isotope characterization of the trophic chains
Elsevier (2008)Organochlorine pollutants (pesticides and polychlorinated biphenyls) were analysed in farmed and wild gilthead sea bream (Sparus aurata) tissues (white muscle and liver) from the Western Mediterranean (Spain) and in their ... -
Bis(amino amides) derived from natural amino acids as chiral receptors for N-protected dicarboxylic amino acids
Elsevier (2013-01)A family of bis(amino amides) derived from natural amino acids has been synthesized and tested for the NMR enantiodiscrimination, as chiral receptors, of some N-protected dicarboxylic amino acids. The influence of the amino ... -
Blue pigment based on Ni-doped Zn2GeO4: Addressing structure and electronic properties by combining experiment and theory
Elsevier Ltd (2024-09-15)Understanding the process of color development and creating practical and efficient blue pigments is crucial in ceramics. The current work describes the synthesis and characterization of Ni2+-doped Zn2GeO4 samples with ... -
Bogota River anthropogenic contamination alters microbial communities and promotes spread of antibiotic resistance genes
Nature Research (2019)The increase in antibiotic resistant bacteria has raised global concern regarding the future effectiveness of antibiotics. Human activities that influence microbial communities and environmental resistomes can generate ...