Listar Departament: Química Física i Analítica por título
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A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
Royal Society of Chemistry (2018)In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density functional theory ... -
A DFT study of methanol dissociation on isolated vanadate groups
Elsevier (2008)Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ... -
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
John Wiley & Sons (2014)A systematic first-principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long-range dispersion correction, has been performed to calculate the structural and ... -
A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions
Bentham Science Publishers (2011-02)The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. ... -
A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation
Elsevier (2021-10-18)Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the ... -
A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Elsevier (2011)A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA = N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP ... -
A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
Elsevier (2015-02)In this paper, aluminum tungstate Al2(WO4)3 powders were synthesized using the co-precipitation method at room temperature and then submitted to heat treatment processes at different temperatures (100, 200, 400, 800, and ... -
A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals
ACS (2011-08)By the joint use of experimental techniques such as field emission scanning electron microscopy (FEG-SEM), transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HR-TEM) and ab initio ... -
A method to determine two antibiotics prescribed to treat nosocomial infections in plasma and urine by micellar liquid chromatography
Elsevier (2023-06-07)Combined prescription of the antimicrobial drugs linezolid and meropenem is a common strategy to treat multidrug-resistant nosocomial infections. We propose an innovative method to determine these two drugs in plasma and ... -
A method to quantify several tyrosine kinase inhibitors in plasma by micellar liquid chromatography and validation according to the european medicines agency guidelines
Elsevier (2015-11)A procedure based on micellar liquid chromatography has been developed to monitor five tyrosine kinase inhibitors in plasma, prescribed against several kinds of cancer: erlotinib, imatinib, sunitinib, sorafenib and lapatinib. ... -
A micellar liquid chromatography method for the quantification of abacavir, lamivudine and raltegravir in plasma
Elsevier (2014-09)An analytical methodology based on micellar liquid chromatography has been developed to quantify abacavir, lamivudine and raltegravir in plasma. These three antiretroviral drugs are prescribed as a set in highly active ... -
A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters
MDPI (2019)Multidrug efflux systems play a prominent role in medicine, as they are important contributors to bacterial antibiotic resistance. NorA is an efflux pump transporter from the major facilitator superfamily that expels ... -
A novel micellar chromatographic procedure for the determination of metanil yellow in foodstuffs
Royal Society of Chemistry (2015)A simple, sensitive, rapid and eco-friendly liquid chromatographic method was developed for the detection of a non-permitted food colour metanil yellow in raw as well as cooked foodstuffs. Metanil yellow (3-(4-anilinophenylazo) ... -
A novel ozone gas sensor based on one-dimensional (1D) α-Ag2WO4 nanostructures
Royal Society of Chemistry (2014-01)This paper reports on a new ozone gas sensor based on α-Ag2WO4 nanorod-like structures. Electrical resistance measurements proved the efficiency of α-Ag2WO4 nanorods, which rendered good sensitivity even for a low ozone ... -
A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael Addition
American Chemical Society (2012)The electrostatic behavior of active site residues in enzyme catalysis is quite different from that of water molecules in solution. To highlight the electrostatic differences between both environments, we propose a QM/MM ... -
A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH
Elsevier (2011-11)Serumtransferrin (sTf) transports iron in serum and internalizes in cells via receptor mediated endocytosis. Additionally, sTf has been identified as the predominant aluminum carrier in serum. Some questions remain unclear ... -
A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase
Elsevier (2009)Integrase (IN) is one of the three human immunodeficiency virus type 1 enzymes (HIV-1) essential for effective viral replication. This viral enzyme is involved in the integration of HIV DNA into host chromosomal DNA. In ... -
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
The Royal Society of Chemistry (2021-04-26)The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... -
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
(2008)Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral ... -
A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
American Chemical Society (2008)O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many ...