Mechanistic insight into charge and energy transfers of luminescent metal–organic frameworks based sensors for toxic chemicals
Mechanistic studies of materials able to detect hazardous and toxic chemicals, such as
common organic solvents, pesticides, and nitroaromatic compounds (NACs), are critically …
common organic solvents, pesticides, and nitroaromatic compounds (NACs), are critically …
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation …
In the present study, a quantitative relationship between the biological inhibitory activity of
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
Structural feature based computational approach of toxicity prediction of ionic liquids: cationic and anionic effects on ionic liquids toxicity
The density functional theory (DFT) based a unique model has been developed to predict
the toxicity of ionic liquids using structural-feature based quantum chemical reactivity …
the toxicity of ionic liquids using structural-feature based quantum chemical reactivity …
4-Mercaptobenzoic acid capped terbium(III)-doped CaF2 nanocrystals: a fluorescent probe for nitroaromatic pollutants
The authors report on an energy transfer based fluorometric approach for the detection of
nitroaromatic pollutants. This is achieved using 4-mercaptobenzoic acid (4-MBA)-capped …
nitroaromatic pollutants. This is achieved using 4-mercaptobenzoic acid (4-MBA)-capped …
Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity
OV Tinkov, LN Ognichenko, VE Kuz'min, LG Gorb… - Structural Chemistry, 2016 - Springer
This study summarizes the results of our recent QSAR and QSPR investigations on
prediction of numerous aspects of environmental behavior of nitro compounds. In this study …
prediction of numerous aspects of environmental behavior of nitro compounds. In this study …
2D-QSAR evaluation of toxicity of Nitrobenzene derivatives on Tetrahymena Pyriformis using differents statistical methods
FZ El-chokrafi - RHAZES: Green and Applied Chemistry, 2018 - revues.imist.ma
With the development of industry and agriculture, an increasing number of nitrobenzenes
(NB) are leaking into the environment. Most of these compounds are dangerous and have a …
(NB) are leaking into the environment. Most of these compounds are dangerous and have a …
Toxicity prediction of ionic liquids based on Daphnia magna by using density functional theory
MN Nu'aim, MA Bustam - IOP Conference Series: Materials …, 2018 - iopscience.iop.org
By using a model called density functional theory, the toxicity of ionic liquids can be
predicted and forecast. It is a theory that allowing the researcher to have a substantial tool …
predicted and forecast. It is a theory that allowing the researcher to have a substantial tool …
[PDF][PDF] Combining DFT and QSAR result for predicting the toxicity of a series of substituted phenols
M Ghamali, S Chtita, A Adad… - … Methods in Molecular …, 2014 - researchgate.net
ABSTRACT The DFT-B3LYP method, with the basis set 6-31G (d), was employed to
calculate some quantum chemical descriptors of 31 substituted phenols compounds. The …
calculate some quantum chemical descriptors of 31 substituted phenols compounds. The …