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51.
A novel strategy for the construction of many-electron symmetry-adapted wave function is proposed for ab initio valence bond (VB) calculations and is implemented for valence bond self-consistent filed (VBSCF) and breathing orbital valence bond (BOVB) methods with various orbital optimization algorithms. Symmetry-adapted VB functions are constructed by the projection operator of symmetry group. The many-electron symmetry-adapted wave function is expressed in terms of symmetry-adapted VB functions, and thus the VB calculations can be performed with the molecular symmetry restriction. Test results show that molecular symmetry reduces the computational cost of both the iteration numbers and CPU time. Furthermore, excited states with specific symmetry can be conveniently obtained in VB calculations by using symmetry-adapted VB functions. 相似文献
52.
Aster Manyazewal Mola Siraye Esubalew Debebe Menbere Leul Mekonnen 《Electroanalysis》2023,35(3):e202200045
Herein, Ag nanoparticles (NPs) modified MoS2 (Ag−MoS2) was applied to the surface of glassy carbon (GC) to produce a robust electrochemical sensor for the detection of thiabendazole, a common antifungal in the post-harvesting of fruits. Cyclic voltammetry studies confirmed thiabendazole exhibited an irreversible, diffusion-controlled process on Ag−MoS2 with a two-fold increase in peak current than the pristine MoS2. A square wave voltammetry was used for the detection of TBZ. The developed sensor exhibited a linear range between 1–10 μM with LOD down to 0.1 μM (S/N>3). Analysis of TBZ in mango and banana matrices gave a recovery of 91.6–100.4 % indicating the suitability of the sensor for food safety monitoring. 相似文献
53.
Priscila I. Soares Thaís M. Lima Luiza. A. do Nascimento Rafael M. Coelho Diego L. Franco Arnaldo C. Pereira Lucas F. Ferreira 《Electroanalysis》2023,35(5):e202200302
Caffeic acid (CA)-modified graphite electrodes [GE/poly(CA)] was applied to the co-detection of copper and lead in artisanal sugarcane spirit using square-wave anodic stripping voltammetry (SWASV). Electrochemical and morphological studies were performed, and a mechanism for polymerization was proposed. Electropolymerization, SWASV, and analysis conditions parameters were optimized. Interferents, repeatability, reproducibility, and addition and recovery tests were carried out. GE/poly(CA) shows a linear range from 15 to 705 μg/L with a limit of detection of 3.01 μg/L for Pb(II) and 4.50 μg/L for Cu(II). Real samples of artisanal sugarcane spirit were used, and the electrochemical results were compared with atomic absorption spectroscopy experiments. 相似文献
54.
Alexandra Belcovici Carmen Ioana Fort Laura Elena Mureşan Ioana Perhaiţa Gheorge Borodi Graziella Liana Turdean 《Electroanalysis》2023,35(5):e202200395
ZnO nanoparticles (ZnO-NP) were prepared by a facile precipitation technique using di-isopropyl amine as precipitating agent. The morpho-structure and porosity of the as-prepared nano-powder were investigated by FT-IR analysis, X-ray diffraction (XRD), scanning electron microscopy (SEM), and BET analysis. By drop-casting, a composite film was deposited to obtain ZnO-NP-Nafion/GCE modified electrode. The modified electrode was investigated by cyclic voltammetry, electrochemical impedance spectroscopy, and square wave anodic stripping voltammetry (SWASV) for the detection of Pb2+, Cd2+, Cu2+, and Fe3+, and it was successfully applied for the detection of Pb2+ and Cu2+ in real water samples. 相似文献
55.
56.
Non‐Invasive Salivary Electrochemical Quantification of Paraquat Poisoning Using Boron Doped Diamond Electrode 下载免费PDF全文
Thiago Matheus Guimarães Selva William Reis de Araujo Thiago Regis Longo Cesar da Paixão 《Electroanalysis》2015,27(7):1642-1648
The present work describes the first electrochemical method for quantifying paraquat herbicide poisoning in human saliva samples. Paraquat shows two couples of well‐defined peaks in aqueous solution using a boron doped diamond (BDD) electrode. By using square wave voltammetry (SWV) technique under optimum experimental conditions, a linear analytical curve was obtained for paraquat concentrations ranging from 0.800 to 167 µmol L?1, with a detection limit of 70 nmol L?1. This method was applied to quantify paraquat spikes in human saliva samples and in two different water samples (tap and river). The recovery values obtained ranged from 83.0 to 104 % and 99.1 to 105 %, respectively, which highlight the accuracy of the proposed method. 相似文献
57.
Under the influence of previously published and some new theoretical results, potential‐ dependent adsorption and desorption of model electroinactive surfactants Triton X‐100 (T‐X‐100 or polyethylene glycol p‐(1,1,3,3‐tetramethylbutyl)‐phenyl ether) and sodium dodecyl sulfate (SDS) on the static mercury drop electrode (SMDE) were studied by square‐wave voltammetry (SWV). Although (according to the theory) the resulting current – potential curve should consist of two highly separated peaks, only desorption signal could be seen on each experimentally obtained voltammogram, most probably because of the limitations concerning the available potential range. Different properties of the recorded peak are in good agreement with the theory indicating that square‐wave voltammetry could be treated as a potential tool for tensammetric studies of electroinactive surface active substances. 相似文献
58.
59.
A Nitrite Electrochemical Sensor Based on Boron‐Doped Diamond Planar Electrochemical Microcells Modified with a Monolacunary Silicotungstate Polyoxoanion 下载免费PDF全文
Yosra Sahraoui Amel Sbartai Sana Chaliaa Abderrazak Maaref Amor Haddad Nicole Jaffrezic‐Renault 《Electroanalysis》2015,27(6):1359-1367
A new boron doped diamond microcells (BDD) was modified, for rapid, selective and highly sensitive determination of nitrite, using a coating film of polyoxometalates (POMs), formed by cyclic voltammetry on the molecular p‐phenylenediamine (PPD) functionalized BDD. The scanning electron microscopy (SEM) technique was used to examine the morphology of (PPD/SiW11) modified (BDD) electrode. It was found that (SiW11) layer was uniformly formed on the electrode surface. It was observed that (BDD/PPD/SiW11) showed excellent electrocatalytic activities towards nitrite ion. Under the selected conditions, the anodic peak maximum at ?0.6 V was linear versus nitrite concentration in the 40 µM–4 mM range, and the detection limit obtained was 20 µM. The newly developed electrode has been successfully applied to the determination of nitrite content in real river water samples. 相似文献
60.
Sabyasachi Kar Yu‐Shu Wang Wei‐Qi Li Xiu‐Dong Sun 《International journal of quantum chemistry》2015,115(22):1573-1579
The effect of plasma screening on the dynamic dipole polarizability (DPP) of two‐electron ions Be2+, B3+, and C4+ has been investigated using highly correlated exponential wave functions within the framework of pseudostate summation technique and Debye screening concept. Plasma‐screening effect on the oscillator strengths (OS) of the ultraviolet and visible series has also been investigated for the systems Li+, Be2+, B3+, C4+. The DPP are reported as functions of screening parameters. The OS for S‐P transitions are also reported for various screening parameters. The OS and dynamic polarizability show interesting behavior with increasing screening strength and nuclear charge. © 2015 Wiley Periodicals, Inc. 相似文献