Listar QFA_Articles por título
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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 ... -
The role of counter-ions in crystal morphology, surface structure and photocatalytic activity of ZnO crystals grown onto a substrate
Elsevier (2020-11-01)In this contribution, we present an experimental and theoretical investigation of the role of counter-ions in the crystal morphology, surface structure, and photocatalytic activity of hierarchical ZnO nanostructures. The ... -
The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3(dmpe)3(CO)]+ Cubane Cluster
Wiley-VCH (2010)The kinetics of reaction of the [W3PdS4H3(dmpe)3(CO)]+ hydride cluster (1+) with HCl has been measured in dichloromethane, and a second-order dependence with respect to the acid is found for the initial step. In the presence ... -
The role of streptavidin and its variants in catalysis by biotinylated secondary amines
Royal Society of Chemistry (2021-11-15)Here, we combine the use of host screening, protein crystallography and QM/MM molecular dynamics simulations to investigate how the protein structure affects iminium catalysis by biotinylated secondary amines in a model ... -
The vomeronasal cortex – afferent and efferent projections of the posteromedial cortical nucleus of the amygdala in mice
Wiley Online Library (2014)Most mammals possess a vomeronasal system that detects predominantly chemical signals of biological relevance. Vomeronasal information is relayed to the accessory olfactory bulb (AOB), whose unique cortical target is the ... -
Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties
American Chemical Society (2016)Ag2CrO4 microcrystals were synthesized by means of the coprecipitation method without the use of a surfactant under three different conditions. On the basis of the theoretical and experimental results, we describe the ... -
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
Elsevier (2017-11)Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density ... -
Theoretical calculations on aseries of dinuclear vanadium and niobium clusters
Elsevier (2011)Electronic structures of chalcogenide-bridged binuclear clusters of vanadium and niobium with the {M2(μ-Q2)2}4+, {M2(μ-Q)2}4+ and {M2(μ-Q)(μ-Q)2}4+ cores (Q = S, Se, Te) have been studied by density functional theory ... -
Theoretical Estimation of Redox Potential of Biological Quinone Cofactors
Wiley (2017-05)Redox potentials are essential to understand biological cofactor reactivity and to predict their behavior in biological media. Experimental determination of redox potential in biological system is often difficult due to ... -
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
Wiley (2008-07)Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ... -
Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
ACS (2011-07)We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen ... -
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
American Chemical Society (2009)The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ... -
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
American Chemical Society (2009)We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The ... -
Theoretical QM/MM studies of enzymatic pericyclic reactions
International Association of Scientists in the Interdisciplinary Areas (2010-03)The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ... -
Theoretical site-directed mutagenesis. The Asp168Ala mutant of L-Lactate Dehydrogenase
Royal Society (Gran Bretanya) (2008)The reduction of pyruvate to lactate catalyzed by the L-Lactate dehydrogenase has been studied in this paper by means of hybrid Quantum Mechanical / Molecular Mechanical simulations. A very flexible molecular model ...