Search
Now showing items 1-10 of 343
Interplay of charge density and relative humidity on the structure of nitrate layered double hydroxides
(American Chemical Society, 2010-10)
The structure of several crystalline Ni(II)-Al(III) and Mg(II)-Al(III) layered double hydroxides (LDHs) intercalated with nitrate anions was studied as a function of the relative humidity. For low charge density LDHs, the ...
[4 + 3] and [4 + 2] mechanisms of the Diels-Alder reactions of vinylboranes: an analysis of the electron charge density distribution
(Royal Society of Chemistry, 2013-09)
The Diels-Alder (DA) reactions of isoprene with vinylborane, dimethylvinylborane and dichlorovinylborane have been studied using density functional theory and the quantum theory of atoms in molecules. We evaluated the ...
Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes
(American Chemical Society, 2011-04)
In this work, mono- and di-hydrated complexes of the formamide were studied. The calculations were performed at the MP2/6-311++G(d,p) level of approximation. The atoms in molecules theory (AIM), based on the topological ...
Double hole-lump interaction between halogen atoms
(American Chemical Society, 2015-03-31)
In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen–halogen contacts in the complexes R–X···X–R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have ...
Experimental measurements of charge separation under wet growth conditions
(John Wiley & Sons Ltd, 2018-05)
In this work we present the results of experimental measurements of the charge transferred to simulated graupel under wet growth conditions. The range of temperature was between −7 and −18 °C. The speeds of collision ...
An analytical effective excess charge density model to predict the streaming potential generated by unsaturated flow
(Wiley Blackwell Publishing, Inc, 2019-01)
The self-potential (SP) method is a passive geophysical method that relies on the measurement of naturally occurring electrical field. One of the contributions to the SP signal is the streaming potential, which is of ...
Predicting the adsorption capacity of iron nanoparticles with metallic impurities (Cu, Ni and Pd) for Arsenic removal: a DFT study
(Springer, 2019-11-21)
The potential capacities of bimetallic nanoclusters, constituted by Fe doped with metal atoms of Cu, Ni and Pd, for the H3AsO3 adsorption and reduction, were studied by density functional theory calculations. Both the pure ...
Charge density distribution effect in pyrrolidine-fused chlorins on microbial uptake and antimicrobial photoinactivation of microbial pathogens
(Elsevier Science SA, 2021-12)
Two novels structurally related pyrrolidine-fused chlorins were synthesized from 5,10,15,20-tetrakis(pentafluorophenyl)chlorin by nucleophilic aromatic substitution of the para-fluoro groups. The reaction with 2-dimethyl ...
Impedance spectroscopy and membrane potential analysis of microfiltration membranes. The influence of surface fractality
(Pergamon-Elsevier Science Ltd, 2018-03)
In this work, the proper charge density of a microfiltration membrane has been determined by using two different methods. Firstly, the ionic transport of a KCl solution has been investigated by simultaneous measurements ...
Space-charge polarization by confined ion migration in microstructured solid dielectrics
(Pergamon-Elsevier Science Ltd, 2019-02)
A continuum formulation for the effective electrostatic response of microstructured solid dielectrics undergoing intrinsic and extrinsic polarization is presented. The extrinsic polarization is produced by space charges ...