the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

Quantum chemical calculations based on density functional theory (DFT) method were performed on heterocyclic azole derivatives as corrosion inhibitors for mild steel in acid media to investigate the relationship between molecular structure of the inhibitors and the corresponding inhibition efficiencies (%). Quantum chemical parameters most relevant to their potential action as corrosion inhibit...

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...

Parameterization of a molecular dynamics force field is essential in realistically modeling the physicochemical processes involved in a molecular system. This step is often challenging when the equations involved in describing the force field are complicated as well as when the parameters are mostly empirical. ReaxFF is one such reactive force field which uses hundreds of parameters to describe...

We introduce KiNetX, a fully automated meta-algorithm for the kinetic simulation and analysis of general (complex and noisy) chemical reaction networks with rigorous uncertainty control. It is designed to cope with method inherent errors in quantum chemical calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX identifies and elim...

BACKGROUND We have previously reported on the relative cytotoxicity of a total of 38 1,2,3,4-tetrahydroisoquinoline derivatives against human oral squamous cell carcinoma cell lines and human normal oral cells, and the correlation between the cytotoxicity and 17 chemical descriptors. However, the correlation between the tumor-specificity of these compounds and the chemical descriptors has never...

A contemporary trend in computational toxicology is the prediction of toxicity endpoints and toxic modes of action of chemicals from parameters that can be calculated directly from their molecular structure. Topological, geometrical, substructural, and quantum chemical parameters fall into this category. We have been involved in the development of a new hierarchical quantitative structure-activ...

The support vector machine, as a novel type of learning machine, for the first time, was used to develop a QSAR model of 57 analogues of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (EPC), an inhibitor of AP-1 and NF-κB mediated gene expression, based on calculated quantum chemical parameters. The quantum chemical parameters involved in the model...