نتایج جستجو برای: molecular geometry
تعداد نتایج: 772341 فیلتر نتایج به سال:
In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...
In this paper, the director distribution is calculated for a nematic liquid crystal, in the cell with different surface anchoring conditions and external fields. The effects of finite and infinite surface anchoring on molecular orientations for one dimensional geometry are discussed. In these situations, the planar alignment is considered. Then, in a two dimensional geometry the planar and homo...
in current study, 63 samples of bat populations collected from differ regions were used for evaluating the geographic variations. twenty cranial and dental characters for traditional morphometric and landmarks method on the ventral, dorsal skull and mandible for geometry morphometric studies were used. statistical analyses of traditional morphometric and geometry morphometric data indicated low...
and his main research activities concern chemometrics in all his aspects, the study of quantitative structure–activity relationships (QSAR), molecular descriptors, multicriteria decision making, and software development. President of the Italian Chemometric Society and member of the editorial advisory boards of relevant scientific reviews, he is full Professor of Chemometrics at the Department ...
Mixed-ligand Cu(II) complex was prepared by reaction of salicylaldehyde S-benzylisothiosemicarbazone hydrogenchloride ligand (H2L), Cu(ACo)2.H2O and 1,10-phenanthroline with general formulas [Cu(Phen)2Cl].H2L,Cl,H2O. Its structure was fully characterized by elemental analysis and IR method and single crystal diffraction was also used to better understanding of the molecular structure of the Cu(...
Interactions of 3,3',4,4'-tetrahydroxybiphenyl (BPT) and three isomeric 3,3",4,4"-tetrahydroxyterphenyls (OTT, MTT, PTT) with Alzheimer’s amyloid-β peptide (Aβ) were studied by molecular dynamics simulation and molecular docking. Structural parameters such as Root-mean-square derivations (RMSD), radial distribution function (RDF), helix percentage and other physical parameters were obtained. Th...
چکیده ندارد.
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید