in the present work, the regioselectivity for a series of diels–alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.furthermore,thermodynamicand kinetic calculations have been done. in all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.all calculations have been done at the dft-b3lyp/6-31g(d)...

tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...

Functional dependencies (FDs) have recently been extended for data quality purposes with various notions of similarity instead of strict equality. We study these extensions in this paper. We begin by constructing a hierarchy of dependencies, showing which dependencies generalize others. We then focus on an extension of FDs that we call Antecedent Metric Functional Dependencies (AMFDs). An AMFD ...

Objective: The aim of this study was to validate the well-recognized outcome measure instruments (Medical Outcome Study Short Form-SF-36, Western Ontario and McMaster University Osteoarthritis Index-WOMAC, McMaster Toronto Arthritis Patient Preference Disability Questionnaire-MACTAR) for patients who had undergone total knee arthroplasty in Iran, with its cultural and ethnic differences and com...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...