نتایج جستجو برای: fukui function
تعداد نتایج: 1213611 فیلتر نتایج به سال:
The structures of three dinuclear zinc-amido complexes, involved in the very first step preparation zinc oxide nanoparticles via an organometallic route, have been investigated by density functional theory computational studies. various zinc–nitrogen and zinc–cyclohexyl bonds are finely characterized using quantum atoms molecules electron localization function (ELF) topological analyses. result...
Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...
Tsukasa Aso∗,ab Wataru Takase,b Go Iwai,b Takashi Sasaki,b Yoshiyuki Watase,b Yoshikazu Maeda,c Tomohiro Yamashita,d Takashi Akagi,d Harada Shuuichi,e Teiji Nishio, f Siou-Yin Cai,g Tsi-Chian Chao,g Eric Yen,h Tsung-Hsun Wu,h Yu-Tsun Lin,h a Nagaoka University of Technology 1603-1 Kamiotmioka-machi, Nagoka, Niigata 9402188, Japan b High Energy Accelerator Research Organization (KEK) 1-1 Oho, Ts...
We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force elds (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals) interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent (GEEBOD) FF. In this paper we use...
An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide expl...
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