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Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes
The foreign atom doping influences the properties of carbon materials, and it is a possible way of designing materials of desired characteristics. Density functional calculations have been carriedExpand
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Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling
Abstract Due to an outbreak of COVID-19, the number of research papers devoted to in-silico drug discovery of potential antiviral drugs is increasing every day exponentially. Still, there is noExpand
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Conformational analysis of flephedrone using quantum mechanical models
Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level.Expand
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On the stability of single-walled carbon nanotubes and their binding strengths
We have studied the relative stability of hydrogen-terminated single-walled carbon nanotubes (SWNTs) segments, and open-ended SWNT fragments of varying diameter and chirality that are present at theExpand
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A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies
Conformers of the psychoactive compound of the Khat plant cathinone along with its amino alcohol metabolites norephedrine and norpseudoephedrine have been calculated using DFT (M062X/B3LYP) and MP2Expand
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Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces
Abstract The interactions of diisopropylfluorophosphate (DFP) with model MgO and CaO surfaces have been investigated using density functional (DFT) and Moller–Plesset second order perturbationExpand
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Antioxidant Activity of Selected Phenolic Acids–Ferric Reducing Antioxidant Power Assay and QSAR Analysis of the Structural Features
Phenolic acids are naturally occurring compounds that are known for their antioxidant and antiradical activity. We present experimental and theoretical studies on the antioxidant potential of the setExpand
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Quantum Chemical Studies on Molecular and Electronic Structure of Platinum and Tin Adducts with Guanine
The electronic structure of model platinum-guanine and tin-guanine adducts has been studied both at semiempirical level and by using ab initio methods at the correlation level. The possible bindingExpand
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Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency
PAHs, short for polycyclic aromatic hydrocarbons, are a ubiquitous group of chemically related, environmentally persistent organic compounds having diverse structures and varied toxicity. They haveExpand
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Conformational analysis, energy profile, and structural-electronic properties evaluation of mephedrone derivatives employing quantum-mechanical models
Mephedrone (4-methyl-meth-cathinone) or 4-MMC and its derivative 3-MMC are analogs of cathinone which act as non-selective substrates for monoamine transporters, facilitating a neurotransmitterExpand
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