The interpretation of the distortions electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there an accumulation density (ρ) outside cavity 22-CPs. nature through-space (ts) interaction still under debate. relative importance ts and through-bond (tb) open question. In attempt to clarify these points, we have investigated five 22-CPs their corresponding...

Exploration often plays a central role in the early stages of scientific inquiry. One can rarely produce models of complex, unfamiliar phenomena on first contact with data. One must interpret suggestive features of the data, observe patterns these features indicate, and generate hypotheses to explain the patterns. Successive steps through the process can lead gradually to a better understanding...

Today there are quite a few widespread misconceptions of exploratory data analysis (EDA). One of these misperceptions is that EDA is said to be opposed to statistical modeling. Actually, the essence of EDA is not about putting aside all modeling and preconceptions; rather, researchers are urged not to start the analysis with a strong preconception only, and thus modeling is still legitimate in ...

We describe a novel solid phase sorbent that was synthesized by coupling graphene oxide (GO) to ethylenediamine (EDA). This nanomaterial (referred to as GO-EDA) is capable of adsorbing the ions of iron, cobalt, nickel, copper, zinc and lead. The ethylenediamine-modified graphene oxide was characterized by X-ray photoelectron spectroscopy, scanning electron microscopy and Fourier transform infra...

Using a recently published benchmark MP2 database of nucleic acid base trimers, the three-body contribution to the interaction energy (TBE, also termed (non)cooperativity) as a function of base composition and complex geometry is studied. In 28 out of 141 cases (or 20%), the counterpoise-corrected MP2/TZV(2df,2pd) TBE exceeds 1 kcal mol(-1). The TBE is below 1 kcal mol(-1) for all trimers in th...

Increasing the molecular accumulation and density of high-energy substances have a determinative role in improving the performance and intensity of energy release. Therefore, it is possible to increase the density of high-energy materials if the high-energy molecules can be arranged around a metal core as coordinated molecules. The aim of this project was to synthesize energetic complexes of cy...

BACKGROUND Pretreatment of lignocellulosic biomass is essential to increase the cellulase accessibility for bioconversion of lignocelluloses by breaking down the biomass recalcitrance. In this work, a novel pretreatment method using ethylenediamine (EDA) was presented as a simple process to achieve high enzymatic digestibility of corn stover (CS) by heating the biomass-EDA mixture with high sol...

The Enhanced Dα or EDA H-mode regime in Alcator C-Mod has been investigated and compared in detail to ELM-free plasmas. (In this paper, ELM-free will refer to discharges with no type I ELMs and with no sign of EDA, though technically, most EDA plasmas are ELM-free as well.) EDA discharges have only slightly lower energy confinement than comparable ELM-free ones, but show markedly reduced impuri...

Exploratory data analysis (EDA) is a well-established statistical tradition that provides conceptual and computational tools for discovering patterns to foster hypothesis development and refinement. These tools and attitudes complement the use of significance and hypothesis tests used in confirmatory data analysis (CDA). Although EDA complements rather than replaces CDA, use of CDA without EDA ...

The proposed study concerns the inclusion complexation of dimethoate (DMT) in β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. interactions between DMT and β-CD were evaluated PM7 DFT water gas, CAMB3LYP functional 6-31G(d,p) basis set. All approaches agree with optimal 3D structure, which includes full cavity. Complexation, LUMO, HOMO energies computed. natural bond orbital (NBO)...