the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each comp...

In order to accurately simulate (13)C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure-property relationship (QSPR) model, relating atom-based calculated descriptors to (13)C NMR chemical shifts (ppm, TMS=0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, a...

Recent investigations have shown that the inclusion of hybrid shape/property descriptors together with 2D topological descriptors increases the predictive capability of QSAR and QSPR models. Property-Encoded Surface Translator (PEST) descriptors may be computed using ab initio or semi-empirical electron density surfaces and/or electronic properties, as well as atomic fragment-based TAE/RECON pr...

This paper highlights the capability of materials informatics to recreate "property phase diagrams" from an elemental level using electronic and crystal structure properties. A judicious selection of existing data mining techniques, such as Principal Component Analysis, Partial Least Squares Regression, and Correlated Function Expansion, are linked synergistically to predict bandgap and lattice...

This paper develops a statistical learning approach to identify potentially new high-temperature ferroelectric piezoelectric perovskite compounds. Unlike most computational studies on crystal chemistry, where the starting point is some form of electronic structure calculation, we use a data-driven approach to initiate our search. This is accomplished by identifying patterns of behaviour between...

In this review article, we summarise the key electronic features of transition metal oxides that govern their OER catalytic properties, and how such descriptors are applied for electrocatalysts design.

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and r-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemica...

Red wine contains a complex mixture of bioactive compounds, including flavonols, monomeric and polymeric flavan-3-ols, highly colored anthocyanins, as well as phenolic acids and the stilbene polyphenol, trans-resveratrol. Some of these compounds, particularly resveratrol, appear to have health benefits. In particular, resveratrol exhibits also therapeutic potential for cancer chemoprevention as...

The study aimed to investigate the scientific literature on Public Humanization Policies, available in online periodicals, from 2009 to 2012, in the health field. This is an integrative literature review conducted in the Virtual Health Library databases: Latin-America and Caribbean Health Sciences (Lilacs) and the Scientific Electronic Library Online (SciELO) and Portal Capes. Data were collect...