نتایج جستجو برای: amin potential energy solvent effect
تعداد نتایج: 3118324 فیلتر نتایج به سال:
The infrared photodissociation spectrum of the degenerate asymmetric CH stretch (n3) vibration of the CH3 –He ionic complex has been recorded. The rotational structure and vibrational frequency of the observed transition are consistent with a p-bonded C3v cluster geometry where the He ligand is attached to the 2pz orbital of the central C atom of CH3 1 . The intermolecular bond in the ground vi...
Molecular reaction dynamics in the adiabatic representation is complicated by the existence of conical intersections and the associated geometric phase effect. The first-derivative coupling vector between the corresponding electronically adiabatic states can, in general, be decomposed into longitudinal ~removable! and transverse ~nonremovable! parts. At intersection geometries, the longitudinal...
abstract in first part of this project, the use of a new and biguanid-like catalyst supported on silica as a recyclable catalyst provides a new route for the synthesis of a variety of arylalkylidene rhodanine derivatives through knoevenagle reaction in at present of solvent at room temperature. rhodanine derivatives and especially arylalkylidene rhodanines have proven to be attractive compound...
Nanocrystals of ZnO were prepared by microwave irradiation using Zn (II) acetate and triethanol amin (TEA) as the starting materials and water as solvent. The nanocrystals of ZnO with hexagonal (Wurtzite) structure were characterized by X-ray powder diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), UV-Vis absorption and FTIR Spectroscopy techniques.
The treatment of hydration effects in protein dynamics simulations varies in model complexity and spans the range from the computationally intensive microscopic evaluation to simple dielectric screening of charge-charge interactions. This paper compares different solvent models applied to the problem of estimating the free-energy difference between two loop conformations in acetylcholinesterase...
abstract amino acids are building blocks of proteins, and play a vital role in living beings existence and their functionality. the interaction of these compounds with metal ions is of great importance to biochemists, and chemists, because their functions can be utilized as a model in understanding enzymes mechanism for transport of metal ions to tissues. among twenty essential amino acids w...
In this study, organic-mineral hybrid silica coating was prepared by sol-gel process, in order to investigate the effect of Dimethyl octadecyl amin propyl group on TMOS wettability. The sol solutions were prepared at room temperature by hydrolysis and condensation of tetra methoxysilane (TMOS) diluted in methanol as solvent and in the presence of acetic acid as a catalyst and dimethylacetaldehy...
The non-polar component of the potential of mean force of dimerization of alanine dipeptide has been calculated in explicit solvent by free energy perturbation. We observe that the calculated PMF is inconsistent with a non-polar hydration free energy model based solely on the solute surface area. The non-linear behavior of the solute-solvent van der Waals energy is primarily responsible for the...
the study of air infiltration into the buildings is important from several perspectives that may be noted to energy and design of hvac systems, indoor air quality and thermal comfort and design of smoke control systems. given the importance of this issue, an experimental and numerical study of air infiltration through conventional doors and windows has been explored in iran. to this end, at fir...
the extended hildebrand solubility parameter approach (ehsa) is used to estimate the solubility of satranidazole in binary solvent systems. the solubility of satranidazole in various water-peg 400 mixtures was analyzed in terms of solute-solvent interactions using a modified version of hildebrand-scatchard treatment for regular solutions. the solubility equation employs term interaction energy ...
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