Listar QFA_Articles por idioma "eng"
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Computational study on hydrolysis of Cefotaxime in gas phase and in aqueous solution
Wiley-Blackwell (2012)We are presenting a theoretical study of the hydrolysis of a β-lactam antibiotic in gas phase and in aqueous solution by means of hybrid quantum mechanics/molecular mechanics potentials. After exploring the potential energy ... -
Configuration interaction approach to Fermi liquid-Wigner crystal mixed phases in semiconductor nanodumbbells
American Institute of Physics (AIP) (2012)Full configuration interaction calculations demonstrate the existence of mixed correlation phases in truly three-dimensional elongated nanocrystals subject to inhomogeneous spatial confining potentials. In such phases, the ... -
Connecting morphology and photoluminescence emissions in β-Ag2MoO4 microcrystals
Elsevier (2021-10-23)This work elucidates the morphology-photoluminescence (PL) emission relationships, based on experimental and calculated results, on β-Ag2MoO4 samples synthesized by microwave-assisted hydrothermal method. It was shown that ... -
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
Elsevier (2018-12-15)The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles
American Chemical Society (2019-04)A complementary combination of long-time atomistic molecular dynamics simulations and real-time transmission electron microscopy (TEM) images has been utilized for unraveling, at an atomic resolution, the nature of the ... -
Convergence of Theory and Experiment on the Role of Preorganization, Quantum Tunneling, and Enzyme Motions into Flavoenzyme-Catalyzed Hydride Transfer
American Chemical Society (2017)Hydride transfer is one of the most common reactions catalyzed by enzymatic systems, and it has become an object of study because of possible significant quantum tunneling effects. In the present work, we provide a combination ... -
Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals
Royal Society of Chemistry (2014-10)The correlation between structural and electronic order–disorder effects in understanding the optical properties of flower-like ZnO nanocrystals synthesized by the microwave-assisted hydrothermal method at low temperatures ... -
Correlation in narrow nanorods: a variational potential–configuration interaction scheme
Institute of Physics (2009)Abstract. Full configuration interaction calculations of two electrons in narrow semiconductor nanorods are carried out employing different orbital basis sets. It is shown that the usual configurations built from ... -
Coulomb interaction signatures in self-assembled lateral quantum dot molecules
American Physical Society (2013)We use photoluminescence spectroscopy to investigate the ground state of single self-assembled InGaAs lateral quantum dot molecules. We apply a voltage along the growth direction that allows us to control the total ... -
Countercurrent chromatography: People and applications
Elsevier (2009)The scientific literature was scanned for the published research articles dealing with countercurrent chromatography (CCC) over the time period 1980-May 2008. The search returned 1638 articles that were analyzed focussing ... -
Coupled donors in quantum dots: quantum size and dielectric mismatch effects
American Physical Society (2009)Spatial and dielectric confinement modulations of the spontaneous emission rates, transition energies, and charge-density distributions of a singly ionized double donor system (D2+) in a spherical quantum dot are calculated ... -
Coupling of the Guanosine Glycosidic Bond Conformation and the Ribonucleotide Cleavage Reaction: Implications for Barnase Catalysis
Wiley-Blackwell (2008)To examine the possible relationship of guanine-dependent GpA conformations with ribonucleotide cleavage, two potential of mean force (PMF) calculations were performed in aqueous solution. In the first calculation, the ... -
Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies
MDPI (2022)20S proteasome is a main player in the protein degradation pathway in the cytosol, thus intervening in multiple pivotal cellular processes. Over the years the proteasome has emerged as a crucial target for the treatment ... -
[Cr(dmbipy)(ox)2]−: a new bis-oxalato building block for metal assembling. Crystal structures and magnetic properties of XPh4[Cr(dmbipy)(ox)2]·5H2O (X = P and As), {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n·17/2nH2O and {Ag(H2O)[Cr(dmbipy)(ox)2]}n·3nH2O
Royal Society of Chemistry (2010)The synthesis, X-ray structure and variable-temperature magnetic study of new compounds of formula PPh4 [Cr(dmbipy)(ox)2 ]$5H2O (1), AsPh4 [Cr(dmbipy)(ox)2 ]$5H2O (2), {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n$17/2nH2O (3) and ... -
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
Royal Society of Chemistry (2020)Anharmonic effects upon vibrational frequencies and isotopic partition function ratios are modelled computationally by means of quantum mechanics/molecular mechanics (QM/MM) methods for two systems. First, the methyl ... -
Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity
Wiley (2008)Cordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a ... -
Cubane-type Mo3FeS44+,5+ complexes containing outer diphosphane ligands: ligand substitution reactions, spectroscopic studies, and electronic structure
American Chemical Society (2012-10)A general protocol to access Mo3FeS44+ clusters selectively modified at the Fe coordination site is presented starting from the all-chlorine Mo3(FeCl)S4(dmpe)3Cl3 (1) [dmpe = 1,2-bis(dimethylphosphane-ethane)] cluster and ... -
Cuboidal Mo3S4 and Mo3NiS4 Complexes Bearing Dithiophosphates and Chiral Carboxylate Ligands: Synthesis, Crystal Structure and Fluxionality
Wiley (2011-02)New triangular Mo and W cluster complexes incorporating (S)-lactic acid (HLac), [Mo3S4(μ-Lac)(dtp)3(py)] (1) and [W3S4(μ-Lac)(dtp)3(py)] (2), were prepared [dtp = (EtO)2PS2]. Analogous synthetic procedures were adapted for ...