Visualitzant Departament: Química Física i Analítica per títol
-
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 ... -
Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
Royal Society of Chemistry (2016)Understanding of protein-ligand interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding ... -
Theoretical studies of HIV-1 reverse transcriptase inhibition
Royal Society of Chemistry (2012)Computational methods for accurately calculating the binding affinity of a ligand for a protein play a pivotal role in rational drug design. We herein present a theoretical study of the binding of five different ligands ... -
Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase
Elsevier (2015-09-15)In this paper, hybrid QM/MM molecular dynamics (MD) simulations have been performed to explore the mechanisms of hydrolysis of two antibiotics, Imipenen (IMI), an antibiotic belonging to the subgroup of carbapenems, and ... -
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
Frontiers Media (2019-01-29)This work is focused on mechanistic studies of the transfer of an adenylyl group (Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl group of an antibiotic. Using hybrid quantum ...