نتایج جستجو برای: quantum theory of atoms in molecules qtaim
تعداد نتایج: 24511444 فیلتر نتایج به سال:
We used the recently introduced stress tensor trajectory Uσ space construction within framework of next-generation quantum theory atoms in molecules (NG-QTAIM) for a chirality investigation alanine when subjected to non-structurally distorting electric field. The resultant sliding axial-bond critical point (BCP) responded significantly, up twice as much, presence applied field comparison its ab...
High-resolution crystal structure determination and spherical and multipolar refinement enabled an organic solid solution of 1-(4'-chlorophenyl)-2-methyl-4-nitro-1H-imidazole-5-carbonitrile and 5-bromo-1-(4'-chlorophenyl)-2-methyl-4-nitro-1H-imidazole to be found, which would not normally be revealed using only standard resolution data (ca 0.8 Å), as the disordered part is only visible at high ...
We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...
Following a previous study by de Courcy et al. (Interdiscip. Sci. Comput. Life Sci. 2009, 1, 55-60), we demonstrate in this contribution, using quantum chemistry, that metal cations exhibit a specific topological signature in the electron localization of their density interacting with ligands according to their “soft” or “hard” character. Introducing the concept of metal cation subvalence, we s...
The log K(1) value of analytical quality was obtained for the NiNTPA complex using the density functional theory (DFT)-computed (at the B3LYP/6-311++G(d,p) level of theory in solvent, CPCM/UAKS) G(aq) values of the lowest-energy conformers of the ligands, nitrilotriacetic acid (NTA) and nitrilotri-3-propanoic acid (NTPA), and the Ni(II) complexes (NiNTA and NiNTPA). The described mathematical p...
let h be a separable hilbert space and let b be the set of bessel sequences in h. by using several interesting results in operator theory we study some topological properties of frames and riesz bases by constructing a banach space structure on b. the convergence of a sequence of elements in b is de_ned and we determine whether important properties of the sequence is preserved under the con...
tennessee williams (1911-1983), the modern american dramatist, had his own unique school of dramaturgy. the dramas which he depicted are populated by characters who are lonely, desperate, in anxiety, alienated and in one word lost. they face challenges which they may overcome or not, through the choices they make. all these moods and conditions are clearly seen and explained in the theory of ex...
Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности молекулы нафталина свободных радикалов - нафталил-1 и нафталил-2. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование внутреннего строения выбранных соединений. Выявлены особенности радикалов, относительно места отрыва водорода. The method has been used to find the electron density distributio...
one of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. to demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (cnts) with biomolecules is a subject of many investigations. cnts is a synthetic compound with extraordinary mechanical, thermal, el...
we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++g** level ...
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