Molecules, Atoms, and Nuclei
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چکیده
منابع مشابه
A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase
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 ...
متن کاملAtoms and Molecules
An atom is a system formed by a pack of electrically charged particles Q called nucleus and N identical particles of charge q − . Molecules are systems with several nuclei which may not necessarily be identical . In almost all matter, the nuclei are conglomerates of neutrons and protons and the N remaining particles are electrons. Other atomic systems will be described in the exotic atoms section.
متن کاملMolecular Docking Based on Virtual Screening, Molecular Dynamics and Atoms in Molecules Studies to Identify the Potential Human Epidermal Receptor 2 Intracellular Domain Inhibitors
Human epidermal growth factor receptor 2 (HER2) is a member of the epidermal growth factor receptor family having tyrosine kinase activity. Overexpression of HER2 usually causes malignant transformation of cells and is responsible for the breast cancer. In this work, the virtual screening, molecular docking, quantum mechanics and molecular dynamics methods were employed to study protein–ligand ...
متن کاملA computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes
DFT calculations were applied to evaluate the electronic and magnetic properties of zigzag BC2Nnanotubes based on the 13C, 15N, and 11B NMR parameters and natural charge analysis. Weconsidered three types of zigzag nanotubes, ZZ-1, ZZ-2, and ZZ-3 (n, 0) with n = 8, 12, and 14. Theobtained results indicated the divisions of the electrostatic environments around C nuclei into a fewlayers, consist...
متن کاملInteraction of SO2 gas with the pristine and B&O atoms doped AlNNTs: A DFT study
In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...
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تاریخ انتشار 2011