Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective
نویسندگان
چکیده
منابع مشابه
Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective
Charge sensitivity analysis (CSA) in force-field atoms resolution was applied to describe the mutual polarization of reactants as well as charge-transfer (CT) effects. An inclusion complex of β-cyclodextrin with salicylic acid was used as a model system. Three CSA models were taken into account and verified on a Born-Oppenheimer molecular dynamics (BOMD) trajectory. The models differed in terms...
متن کاملfrom linguistics to literature: a linguistic approach to the study of linguistic deviations in the turkish divan of shahriar
chapter i provides an overview of structural linguistics and touches upon the saussurean dichotomies with the final goal of exploring their relevance to the stylistic studies of literature. to provide evidence for the singificance of the study, chapter ii deals with the controversial issue of linguistics and literature, and presents opposing views which, at the same time, have been central to t...
15 صفحه اولThe Molecular Mechanics Model of Carbon Allotropes
Carbon can form numerous allotropes because of its valency. Graphene, carbon nanotubes,capped carbon nanotubes, buckyballs, and nanocones are well-known polymorphs of carbon.Remarkable mechanical properties of these carbon atoms have made them the subject of intenseresearch. Several studies have been conducted on carbon nanotubes or graphene. In the presentstudy, the molecular mechanics method ...
متن کاملAnalysis of Electric Field and Polarization of SF6 Circuit Breaker to Approach a Suitable Structure
Abstract: The application of electric field theory to widely different aspects of electrical insulation has led to more understanding the phenomena. Electric fields may be considered as the main reason for insulation failure. The purpose of this paper is to modify importance of analyzing electric field in insulation design. The SF6 circuit breaker is chosen as case study that encounters cri...
متن کاملnon-corrective approach to pronunciation
the aim of this study has been to find answers for the following questions: 1. what is the effect of immediate correction on students pronunciation errors? 2. what would be the effect of teaching the more rgular patterns of english pronunciation? 3. is there any significant difference between the two methods of dealing with pronuciation errore, i. e., correction and the teaching of the regular ...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2013
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-013-1757-4