Listar Artículos (Química Física) por título
Mostrando ítems 211-230 de 256
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Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules
(Springer Nature, 2021)Spin crossover (SCO) molecules are promising nanoscale magnetic switches due to their ability to modify their spin state ...
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Steric Tuning of Sulfinamide/Sulfoxides as Chiral Ligands with C1, Pseudo-meso, and Pseudo‑C2 Symmetries: Application in Rhodium(I)-Mediated Arylation
(ACS, 2019-07-31)A new family of sulfinamide/sulfoxide derivatives was synthesized as chiral bidentate ligands by stereoselective additions ...
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Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ...
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Structural and functional insights into lysine acetylation of cytochrome c using mimetic point mutants
(Wiley-Blackwell, 2021)Post-translational modifications frequently modulate protein functions. Lysine acetylation in particular plays a key role ...
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Students with disabilities at university: benefits and challenges from the best faculty members’ experiences
(ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD, 2022)This article presents the results of a study that gave a voice to 119 faculty members of 10 Spanish universities, who were ...
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Study of ionic surfactants interactions with carboxylated single-walled carbon nanotubes by using ion-selective electrodes
(Elsevier, 2016)Potentiometric measurements based on the use of ion-selective electrodes have been used to study the interaction (adsorption) ...
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Study of the reaction 2-(p-nitrophenyl)ethyl bromide + OH- in dimeric micellar solutions
(MDPI, 2011)The dehydrobromination reaction 2-(p-nitrophenyl)ethyl bromide + OH− was investigated in several alkanediyl---bis(dodecyldimethylammonium) ...
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Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters ...
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Super-Nernstian Shifts of Interfacial Proton-Coupled Electron Transfers: Origin and Effect of Noncovalent Interactions
(American Chemical Society, 2016)Anions whose specific adsorption involves a proton-coupled electron transfer (PCET) include adsorbed OH (OHad), which plays ...
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Supramolecular Systems for Gene and Drug Delivery
(Multidisciplinary Digital Publishing Institute (MDPI), 2022) -
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Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...
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Surface oxygen vacancies in gold based catalysts for CO oxidation
(RSC Publishing, 2014)Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ...
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Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure ...
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Synergistic Antibacterial Effects of Amoxicillin and Gold Nanoparticles: A Therapeutic Option to Combat Antibiotic Resistance
(Multidisciplinary Digital Publishing Institute (MDPI), 2023)Compacted Au@16-mph-16/DNA-AMOX (NSi) nanosystems were prepared from amoxicillin (AMOX) and precursor Au@16-mph-16 gold ...
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Synthesis of chiral iron-based ionic liquids: modelling stable hybrid materials
(Royal Society of Chemistry, 2020-03)Five chiral iron-containing ionic liquids were synthetized from several chiral ionic liquids (CILs) based on different ...
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Synthesis of hyperpolarizable biomaterials at molecular level based on pyridinium-chitosan complexes
(Universidade Federal do Espírito Santo, 2015)Potential NLO-phore materials based on chitosan are described for the first time in this study. A series of fluorescent ...
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The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006-05)The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...
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The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(Wiley, 2021)The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is ...
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The Fe (III)/Fe(II) redox couple as a probe of immobilized tobacco peroxidase: Effect of the immobilization protocol
(Elsevier, 2019-03)Non-turnover voltammetry is a sensitive tool to characterize the electrochemical properties of redox proteins. However, ...
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The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted ...