Effective Method to C(10)～C(22) Fragment of Leiodelide A
نویسندگان
چکیده
منابع مشابه
Extension of the Effective Fragment Potential Method to Macromolecules.
The effective fragment potential (EFP) approach, which can be described as a nonempirical polarizable force field, affords an accurate first-principles treatment of noncovalent interactions in extended systems. EFP can also describe the effect of the environment on the electronic properties (e.g., electronic excitation energies and ionization and electron-attachment energies) of a subsystem via...
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چکیده: هدف اصلی این مطالعه ی توصیفی تحقیقی در حقیقت تلاشی پساروش-گرا به منظور رسیدن به نتیجه ای منطقی در انتخاب مناسبترین راهکار آموزشی بر گرفته از چارچوب راهبردی مطرح شده توسط والدمر مارتن بوده که به بهترین شکل سازگار و مناسب با سامانه ی آموزشی ایران باشد. از این رو، دو راهکار آموزشی، راهکار ارتباطی و راهکار بازساختی، برای تحقیق و بررسی انتخاب شدند. صریحاً اینکه، در راستای هدف اصلی این پژوهش، ر...
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The effective fragment potential (EFP) method, a model potential for treating solvent effects and other intermolecular interactions, is interfaced with an electronic structure method, the fragment molecular orbital (FMO) method, that is able to retain high accuracy for ab initio calculations on large molecular systems. The accuracy of the total energies in this novel combined FMO/EFP method is ...
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An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies ...
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The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications. The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glyc...
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ژورنال
عنوان ژورنال: Chinese Journal of Organic Chemistry
سال: 2015
ISSN: 0253-2786
DOI: 10.6023/cjoc201507033