نتایج جستجو برای: fukui function
تعداد نتایج: 1213611 فیلتر نتایج به سال:
Atomic Fukui indices, which are obtained from the electron density, have been previously shown to be useful in predicting which atoms in a molecule are most likely to suffer nucleophilic, electrophilic, or radicalary attacks. Here, we present a second-order generalization of these indices based on the electron pair density. We show how second-order atomic Fukui indices can be used to analyze th...
Silylation is an effective means of cellulose modification. However, the condensation reaction process between hydrolysis products silane coupling agent and cellulose, as well structure coating, which both have a strong influence on wettability, are still controversial. In this paper, reactions different methyltriethoxysilane with were simulated via density functional theory method. The activit...
CcpA-Mediated Catabolite Activation of the Bacillus subtilis ilv-leu Operon 1 and Its Negation by Either CodYor TnrA-Mediated Negative Regulation 2 3 4 Yasutaro Fujita*, Takenori Satomura, Shigeo Tojo, and Kazutake Hirooka 5 6 7 Department of Biotechnology, Faculty of Life Science and Biotechnology, Fukuyama 8 University, 985 Sanzo, Higashimura-cho, Fukuyama-shi, Hiroshima 729-0292, Japan 9 10 ...
We developed a new reaction simulator, "LUMMOX." It is an intermolecular interaction analyzer based on the theories of paired interacting orbitals (PIOs) and localized frontier orbitals (LFOs) that have been developed by Fujimoto et al. (Fukui, K.; Koga, N.; Fujimoto, H. J Am Chem Soc 1981, 103, 196; Fujimoto, H.; Koga, N.; Fukui, K. J Am Chem Soc 1981, 103, 7452; Fujimoto, H.; Satoh, S. J Phys...
To investigate the molecular epidemiology of human metapneumovirus (HMPV) infections in acute respiratory infections (ARI), we performed genetic analysis of the F gene in HMPV from patients with ARI in Fukui Prefecture from August 2005 to July 2011. HMPV was detected in 53 of 741 nasopharyngeal swabs (7.2%). Phylogenetic analysis helped us assign 31 strains to subgroup A2, 1 strain to subgroup ...
We present a theoretical study of the structural response of model water monolayers on a Pd(111) surface upon various electrochemical conditions. Whereas the water molecules pointing toward the vacuum are mostly electrochemically inactive, those lying parallel to the surface undergo an oxidative adsorption under oxidizing conditions, and those pointing toward the surface show a reductive adsorp...
Conclusions were drawn by analyzing the potential of residential citizen education based on design and implementation Fukui Prefectural for climate change titled, ‘Problem-solving workshop using Jigsaw method.’ The following results obtained:
Daisuke Tanaka*, Keiko Kimata, Miwako Shimizu, Junko Isobe, Masanori Watahiki, Tadahiro Karasawa, Takayoshi Yamagishi, Sanae Kuramoto, Toshihiko Serikawa, Fubito Ishiguro, Makiko Yamada, Kazukiyo Yamaoka, Mitsuo Tokoro, Toshio Fukao, Masakado Matsumoto, Reiji Hiramatsu, Chie Monma and Yoshiyuki Nagai Toyama Institute of Health, Toyama 939-0363; Department of Clinical Laboratory Science, Kanazaw...
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