Listar QFA_Articles por idioma "eng"
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A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3
IOP Publishing (2016)Essentially, the exposed crystal planes of a given material, which primarily determine their morphology, tremendously affect its behavior. First principle calculations, based on the Wulff construction model and broken ... -
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
Royal Society of Chemistry (2018)A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor ... -
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6
Wiley (2022-02-01)In the present work, bonding evolution theory (BET) is applied to gain insight about the complex reaction between methylidyne radical, CH (X2 Π) and cyclopentadiene, C5H6. The novelty of this work is that all reaction ... -
A C3v-symmetrical tribenzotriquinacene-based threefold N-heterocyclic carbene. Coordination to rhodium(I) and stereoelectronic properties
Royal Society of Chemistry (2013-09-19)A novel tribenzotriquinacene-based tris-NHC has been obtained and coordinated to rhodium. The new ligand displays a unique rigid C3v symmetry. The electrochemical analysis of the tri-rhodium complex reveals that the three ... -
A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity
American Chemical Society (2022-10-17)The chemical pressure approach offers a new paradigm for property control in functional materials. In this work, we disclose a correlation between the β → α pressure-induced phase transition in SnMoO4 and the substitution ... -
A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases
American Chemical Society (2012)Exploration of chemical reactions in complex explicit environments has become an affordable task with the use of hybrid quantum mechanics/molecular mechanics potentials which allow calculating free energy profiles of ... -
A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on β-Ag 2 MoO 4 Induced by Electron Irradiation
Wiley-VCH Verlag (2015)A combined experimental and theoretical study is presented to understand the novel observed nucleation and early evolution of Ag fi laments on β-Ag 2 MoO 4 crystals, driven by an accelerated electron beam from an electronic ... -
A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Elsevier (2013)In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate ( -ZnMoO4) microcrystals synthesized by the hydrothermal method has ... -
A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applications
Royal Society of Chemistry (2024-05-14)All-solid-state lithium batteries (ASSLBs) have sparked interest due to their far superior energy density compared to current commercial material, but the heightened reactivity of the negative Li electrode can compromise ... -
A computational study of the phosphoryl transfer reaction between ATP and Dha in Aqueous Solution
Royal Society of Chemistry (2015)Phosphoryl transfer reactions are ubiquitous in biology, being involved in processes ranging from energy and signal transduction to the replication genetic material. Dihydroxyacetone phosphate (Dha-P), an intermediate ... -
A description of the formation and growth processes of CaTiO3 mesocrystals: a joint experimental and theoretical approach
Royal Society of Chemistry (2020)In this paper, we report on a combined experimental and theoretical study conducted in order to rationalize the formation and growth mechanism of CaTiO3 mesocrystals through the microwave-assisted hydrothermal synthesis ... -
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 ...