Browsing Departament: Química Física i Analítica by Title
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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 ... -
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 ... -
Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4
Elsevier (2022-10-30)Manganese tungstate (MnWO4) compounds have gathered tremendous interest in the research community due to their wide range of applications. Herein, we show a comprehensive experimental, theoretical and computational study ... -
C3-symmetry Mo3S4 aminophosphino clusters combining three sources of stereogenicity: stereocontrol directed by hydrogen bond interactions and ligand configuration
Royal Society of Chemistry (2016)A diastereoselective synthesis of proline containing aminophosphino cubane-type Mo3S4 clusters, (P)-[Mo3S4Cl3((1S,2R)-PPro)3]Cl ((P)-[Mo-(SN,RC)]Cl) and (P)-[Mo3S4Cl3((1S,2S)-PPro)3]Cl ((P)-[Mo-(SN,SC)] Cl), has been ... -
Capabilities of microbore columns coupled to inductively coupled plasma mass spectrometry in speciation of arsenic and selenium
Elsevier (2008)The performance of microHPLC-microconcentric nebulizer-inductively coupled plasma-mass spectrometry (ICP-MS) coupling for the simultaneous determination of As(III), As(V), monomethylarsenic acid (MMA), dimethylarsinic acid ... -
Capillary electrophoresis determination of antihistamines in serum and pharmaceuticals
Elsevier (2010)A capillary electrophoresis (CE) procedure combined with UV detection has proved useful for the quantification of the most frequently prescribed antihistamines corresponding to the ethylendiamine, ethanolamine, propylamine, ... -
Carbon Black CB-EDA Nanoparticles in Macrophages: Changes in the Oxidative Stress Pathway and in Apoptosis Signaling
MDPI (2023-06)The influence of black carbon nanoparticles on J774.A1 murine cells was investigated with the objective of exploring the cytotoxicity of black carbon functionalized with ethylenediamine CB-EDA. The results showed that ... -
Carbon Nanofibers versus Silver Nanoparticles: Time-Dependent Cytotoxicity, Proliferation, and Gene Expression
MDPI (2021-09-03)Carbon nanofibers (CNFs) are one-dimensional nanomaterials with excellent physical and broad-spectrum antimicrobial properties characterized by a low risk of antimicrobial resistance. Silver nanoparticles (AgNPs) are ... -
CaSO4 and its pressure-induced phase transitions. A density functional theory study
American Chemical Society (2012-02)Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ... -
Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4 Cluster via an Uncommon Sulfur-Based H2 Activation Mechanism
American Chemical Society (2021)Azobenzene hydrogenation is catalyzed under moderate conditions by a cuboidal Mo3(μ3-S)(μ-S)3 diamino complex via a cluster catalysis mechanism. Dihydrogen activation by the molecular [Mo3(μ3-S)(μ-S)3Cl3(dmen)3]+ cluster ...