Visualitzant QFA_Articles per títol
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Hole Band Mixing in CdS and CdSe Quantum Dots and Quantum Rods
American Chemical Society (2010)Using a six-band k·p Hamiltonian for wurtzite lattice, we study the hole ground state symmetry and composition in spherical quantum dots and elongated quantum rods made of CdS and CdSe. The ground state crossovers which ... -
Hole relaxation bottlenecks in CdSe/CdTe/CdSe lateral heterostructures lead to bicolor emission
American Chemical Society (2024-06-17)Concentric lateral CdSe/CdTe/CdSe heterostructures show bicolor photoluminescence from both a red charge transfer band of the CdSe/CdTe interface and a green fluorescence from CdSe. This work uses visible and near-infrared ... -
Hole spin mixing in InAs Quantum Dot Molecules
American Physical Society (2010)The spin state of holes confined in single InAs quantum dots have recently emerged as a promising system for the storage or manipulation of quantum information. These holes are often assumed to have no mixing between ... -
Hole spin relaxation in InAS/GaAs quantum dot molecules
IOP Publishing Ltd (2015-09)We calculate the spin–orbit induced hole spin relaxation between Zeeman sublevels of vertically stacked InAs quantum dots. The widely used Luttinger–Kohn Hamiltonian, which considers coupling of heavy- and light-holes, ... -
Homoleptic Molybdenum Cluster Sulfides Functionalized with Noninnocent Diimine Ligands: Synthesis, Structure, and Redox Behavior
Wiley (2014)Thiourea (tu) has been coordinated to the Mo3S44+ cluster unit to afford the new cluster compound [Mo3S4(tu)8(H2O)]Cl4·4H2O (1). The high substitutional lability of the thiourea ligands can be exploited to achieve smooth ... -
How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene
American Chemical Society (2012)Recent works on the reaction mechanism for the degenerated Cope rearrangement (DCR) of semibullvalene (SBV) in the ground state prompted us to investigate this complex rearrangement in order to assign experimentally observed ... -
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
Wiley (2019-05-29)In the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z-1 and E-1 are analyzed using ... -
Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters
American Chemical Society (2010)A two-step procedure for the preparation of hybrid complexes based on electroactive tetrathiafulvalene (TTF)- functionalized o-P2 diphosphanes (o-P2 = 3,4-dimethyl-3,4-bis(diphenylphosphino)tetrathiafulvalene) and inorganic ... -
Hydrolysis of Phosphotriesters: A Theoretical Analysis of the Enzymatic and Solution Mechanisms
Wiley (2012-07)A theoretical study on the alkaline hydrolysis of paraoxon, one of the most popular organophosphorus pesticides, in aqueous solution and in the active site of Pseudomonas diminuta phosphotriesterase (PTE) is presented. ... -
Hydrophobicity of ionisable compounds studied by countercurrent chromatography.
© 2011 Elsevier (2011-09)Countercurrent chromatography (CCC) is a liquid chromatography technique in which the stationary phase is also a liquid. The main chemical process involved in solute separation is partitioning between the two immiscible ... -
Hydroxylated phosphines as ligands for chalcogenide clusters: self assembly, transformations and stabilization
De Gruyter (2017)This contribution is a documentation of recent advances in the chemistry of chalcogenide polynuclear transition metal complexes coordinated with mono- and di-phosphines functionalized with hydroxo groups. A survey of ... -
Identification and quantification of flavor compounds in smoked tuna fish based on GC-Orbitrap volatolomics approach
Elsevier Ltd (2024-08-15)Cold smoking enhances the appeal of fish products, offering consumers a smooth texture and a delicate smoky flavor. This study aims to explore variations in the volatile profile from different exposure times during cold ... -
Identification of Aquifer Recharge Sources as the Origin of Emerging Contaminants in Intensive Agricultural Areas. La Plana de Castellón, Spain
MDPI (2020)In urban, industrial, and agricultural areas, a vast array of contaminants may be found because they are introduced into the aquifers by different recharge sources. The emerging contaminants (ECs) correspond to unregulated ... -
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
Elsevier (2021)We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100-1150 ̊C. ... -
Identifying and rationalizing the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations
IOP Publishing (2015-11)We present a combined theoretical and experimental study on the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals. β-Ag2MoO4 samples were prepared by a co-precipitation method. The nucleation and ... -
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV2 Mpro Explored by QM\/MM Simulations
American Chemical Society (2021-12-26)The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2, SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a simulation study of the inhibition of the SARS-CoV-2 ... -
Improvements in analytical methodology for the determination of frequently consumed illicit drugs in urban wastewater
Springer (2014-07)Rapid and sensitive analytical methodology based on ultra high-performance liquid chromatography-tandem mass spectrometry has been developed for the determination of widely consumed drugs of abuse (amphetamines, MDMA, ... -
Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation
American Chemical Society (2020-11-19)Currently, the most powerful approach to monitor organic micropollutants (OMPs) in environmental samples is the combination of target, suspect, and nontarget screening strategies using high-resolution mass spectrometry ... -
Improving the ozone gas-sensing properties of CuWO4 nanoparticles
Elsevier (2018-06)This paper consists of an experimental investigation on the effects of annealing temperature on the structural, surface and ozone gas-sensing properties of CuWO4 nanoparticles prepared via a sonochemical route. X-ray ... -
In situ Formation of Metal Nanoparticles through Electron Beam Irradiation: Modeling Real Materials from First-Principles Calculations
OMICS International (2018-06)Advances in electron-matter studies, based on the irradiation of the electron beam in the transmission electron microscopy or field emission-scanning electron microscope on materials represents a preferred external physical ...