نتایج جستجو برای: 21g 6
تعداد نتایج: 956445 فیلتر نتایج به سال:
Molecular hydrogen and oxygen adsorptions on a (6, 6) armchair silicon nanotube have been studied by optimizing the distances of the admolecules from both inside and outside the tube. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP functional. The molecule is originally placed perpendicular or parallel...
Ab initio and DFT quantum chemical calculations have been applied to a study of the Diels-Alder reaction of o-benzoquinone as diene and norbornadiene as dienophile. Transition states for the different reactions are located and activation energies estimated. The prefered exo-π-facial selectivity and exo,endo-stereoselectivity exhibited in this cycloaddition are readily predicted using RHF/3-21G ...
روش b3lyp و ub3lyp با توابع پایه ی 6-311++g** برای بهینه سازی کرایزین و رادیکال های تشکیل شده از آن استفاده شده است. تحلیل مقادیر آنتالپی تفکیک پیوند (bde) برای همه ی موقعیت های oh کرایزین در فاز گازی ودر حلال به وضوح نشان می دهد که oh موقعیت هفت اهمیت بالایی در فعالیت آنتی اکسیدانی کرایزین دارد. همچنین همه ی توابع ترمودینامیکی نظیر h°? ، s°? و g°? در دمایc° 25و فشار یک اتمسفر محاسبه شدند. کر...
The electronic absorption and emission spectra of large molecules reflect the extent and timescale of electron-vibration coupling and therefore the extent and timescale of relaxation/reorganization in response to a perturbation. In this paper, we present a comparison of the calculated absorption and emission spectra of NADH in liver alcohol dehydrogenase (LADH), using quantum mechanical/molecul...
The electric quadrupole, hexadecapole moments, energy (kJmol -1) for some armchair polyhex carbon nanotubes TUVC6[2p,q] are performed by Beck-Lee-Yang-Parr [B3LYP] on 3-21G basis set using the standard procedure indices GAUSSIAN 98, then the Padmakar-Ivan (PI) index of TUVC6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the Pa...
We have fabricated a nanodevice composed of a matrix of nine nanodot arrays with various dot sizes, ranging from a flat surface to 10 nm, 50 nm, 100 nm, and 200 nm arrays. HELA, C33A, ES2, PA-1, TOV-112D, TOV-21G, MG63, and NIH-3T3 cells were seeded onto the device and cultured for three days. To evaluate the size-dependent effect of nanodot arrays on cell growth, indices corresponding to cell ...
Although epithelial ovarian cancers (EOCs) are initially treated with platinum-based chemotherapy, EOCs vary in platinum responsiveness. Cataloging antineoplastic agents according to their effectiveness against platinum-resistant and platinum-sensitive EOC cell lines is valuable for development of therapeutic strategies to avoid platinum inefficacy and to exploit platinum sensitivity. TOV-21G d...
The aim of the present study was to clarify the role of autophagy in cisplatin (CDDP) sensitivity in OCCCs and the role of Beclin 1 in OCCC progression. Autophagy was measured using: i) western blot analysis of LC3 and p62 and ii) microscopic observation of GFP-LC3 puncta. Autophagy was suppressed using chloroquine and Beclin 1 siRNA. Surgical specimens were examined for Beclin 1 protein expres...
The mutagenic activity of 23 triazenes and, in a different set, of 24 halogenated hydroxyfuranones (MX derivatives) is quantitatively related to new features of contemporary molecular wave functions. Nowadays affordable computers are powerful enough to rapidly generate geometry-optimised ab initio wave functions at HF/3-21G*, HF/6-31G* and B3LYP/6-311 + G(2d,p) level for all molecules. The bond...
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH(2). The model chemistries (MCs) investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy. The basis sets used belong to a sample of 39 representants from Pople's split-valence families, ...
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