Browsing Departament: Química Física i Analítica by Title
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Synthesis, molecular and electronic structures of a paramagnetic trimetallic cluster containing an unusual Mo3(l3-Se)2(l-Se)3 core
Elsevier (2014)The electron precise [Mo3(l3-Se)(l-Se)3(dppe)3Br3] + incomplete cuboidal complex, with six cluster skeletal electrons (CSE), was converted into the paramagnetic bicapped [Mo3(l3-Se)2(l-Se)3(dppe)3] + cluster (1+ ), ... -
Synthesis, molecular structures and EPR spectra of the paramagnetic cuboidal clusters with Mo3S4Ga cores
Royal Society of Chemistry (2017)Electron precise [Mo3(l3-S)(l-S)3(diphos)3Br3]Br (diphos = dppe, dmpe) incomplete cuboidal clusters with six cluster skeletal electrons (CSE) were converted into paramagnetic cuboidal [Mo3(GaBr)(l3-S)4- (diphos)3Br3] ... -
Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation
Royal Society of Chemistry (2012)PbZr0.40Ti0.60O3 (PZT40/60) thin films with ferroelectric and dielectric properties have been grown on Pt/Ti/SiO2/Si and LaAlO3 (100) substrates using the chemical solution deposition method. These films have been characterized ... -
Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study
Wiley (2016-10-05)Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot ... -
Synthesis, Structure, Gas-Phase Reactivity, and Catalytic Relevance of Trinuclear Mo3S4 Clusters Bearing Terminal Hydroxo and Hydrosulfido Groups
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-11)Molybdenum(IV) hydroxo [Mo3S4(dmpe)3(OH)3]+ (1+) and hydrosulfido [Mo3S4(dmpe)3(SH)3]+ (2+) [dmpe = 1,2-bis(dimethylphosphanyl)ethane] trimetallic cuboidal cluster complexes have been isolated in high yields by treating ... -
Tailoring Bi2MoO6 by Eu3+ incorporation for enhanced photoluminescence emissions
Elsevier (2021-12-13)Here, an experimental study is presented on the structural, electronic, and optical properties of Bi2-xMoO6:xEu3+ (x = 0, 0.5, 1.0, 2.0, and 4.0 mol%) materials, synthesized by means of the microwave-assisted solvothermal ... -
Tailoring the Bactericidal Activity of Ag Nanoparticles/α-Ag2WO4 Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling
American Chemical Society (2019)In nanotechnology research, significant effort is devoted to fabricating patterns of metallic nanoparticles on the surfaces of different semiconductors to find innovative materials with favorable characteristics, such as ... -
Tamoxifen monitoring studies in breast cancer patients by micellar liquid chromatography
Springer Verlag (2010)A simple micellar liquid chromatographic procedure is described to determine tamoxifen in plasma. To perform the analysis, tamoxifen solutions were diluted in water and UV- irradiated for 20 min to form the photocycled ... -
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
Royal Society of Chemistry (2018)The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ... -
Temperature dependence of the spectral band shape of CdSe nanodots and nanorods
American Physical Society (2009)We study theoretically the effect of thermal population on the emission spectrum of single CdSe nanocrystals. Quantum confinement leads to nonsimple emission band shapes, which have different characteristics for excitons, ... -
Tetranuclear Lanthanide Aqua Hydroxo Complexes with Macrocyclic Ligand Cucurbit[6]uril
WILEY-VCH Verlag (2008)Tetranuclear lanthanide aqua hydroxo complexes with two structural types of core – {Ln4(μ3-OH)4(μ2-OH)4}4+ [Ln = Pr (1), Nd (2), Eu (3), Gd (4), Tb (5)] and {Ln4(μ3-OH)4(μ2-OH)2}6+ [Ln = Er (6), Yb (7)] – were prepared by ... -
The Catalytic Mechanism of Carboxylesterases: A Computational Study
American Chemical Society (2014)The catalytic mechanism of carboxylesterases (CEs, EC 3.1.1.1) is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can also perform transesterification, ... -
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
Royal Society of Chemistry (2013)Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation ... -
The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase
Taylor & Francis (2008)Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a mechanism for studying enzyme catalysed reactions at the molecular level. Here, through applications on the chorismate to prephenate rearrangement ... -
The embodiment of wastewater data for the estimation of illicit drug consumption in Spain
Elsevier (2021)Data obtained from wastewater analysis can provide rapid and complementary insights in illicit drug consumption at community level. Within Europe, Spain is an important country of transit of both cocaine and cannabis. The ... -
The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments
Elsevier (2023-06-15)Our interaction with materials occurs through their surfaces whose properties are strongly dependent on morphology, structure, and atomic arrangement. Unfortunately, obtaining a detailed correlation between the surface ... -
The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
Royal Society of Chemistry (2015)The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene–dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM ... -
The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals
Elsevier (2017)Photocatalytic materials can perform oxidative and reductive reactions over their surfaces when excited with light. Intrinsic characteristics of the material such as superficial area, morphological structure, and crystalline ... -
The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!
Springer (2020-06-20)The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU. The plan is to ... -
The Relationship between Photoluminescence Emissions and Photocatalytic Activity of CeO2 Nanocrystals
American Chemical Society (2023-03-02)In this work, we focus on understanding the morphology and photocatalytic properties of CeO2 nanocrystals (NCs) synthesized via a microwave-assisted solvothermal method using acetone and ethanol as solvents. Wulff constructions ...