نتایج جستجو برای: Molecular property

تعداد نتایج: 786783  

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشکده اصول الدین 1393

the present paper deals with criminal issues. for example, legal injunction on the necessity of returning a deposit has a legal nature and legal injunction on the punishment of those who breach the trust has a criminal nature. existing social issues are the basis of classification of some instances into the issue, some of which are based on variation and others on quality. therefore, the motiva...

Alkaline/surfactant/polymer (ASP) flooding has been extensively applied to enhancing oil recovery. As an oil displacement agent, pe1troleum sulfonate (PS) is widely used in ASP pilot experiments. It is very important to find a petroleum sulfonate with a high interfacial activity and low adsorption loss. Anionic surfactant petroleum sulfonate is synthesized in a single-tube film sulfonation reac...

Journal: :caspian journal of chemistry 2012
mohammad hossein fatemi zohreh gharehchahi

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

Journal: :Expert Opinion on Drug Discovery 2021

Journal: :caspian journal of chemistry 0
mohammad hossein fatemi chemometrics laboratory, faculty of chemistry, university of mazandaran, babolsar, iran zohreh gharehchahi chemometrics laboratory, faculty of chemistry, university of mazandaran, babolsar, iran

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

   High strength and elastic biodegradable membranes are of great demand in modern technology. Similar membranes have been developed by irradiating different weight poly (vinyl alcohol) (PVA) – hydroxypropyl guar gum (HPG) blends and followed by combining with ex situ nanosilica. Polarized light microscopic (PLM) study indicates that electron beam irradiation produced crosslinks and develop...

Journal: :physical chemistry research 2016
saadi saaidpour

the quantitative structure-property relationship (qspr) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. molecular descriptors calculated from structure alone were used to represent molecular structures. a subset of the calculated descriptors selected using a genetic algorithm (ga) was used in the qspr model development...

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbi...

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