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81.
Excited-state quantum mechanics/molecular mechanics molecular dynamics simulations are performed, to examine the solvent effects on the fluorescence spectra of aqueous formaldehyde. For that purpose, the analytical energy gradient has been derived and implemented for the linear-response time-dependent density functional theory (TDDFT) combined with the effective fragment potential (EFP) method. The EFP method is an efficient ab initio based polarizable model that describes the explicit solvent effects on electronic excitations, in the present work within a hybrid TDDFT/EFP scheme. The new method is applied to the excited-state MD of aqueous formaldehyde in the n-π* state. The calculated π*→n transition energy and solvatochromic shift are in good agreement with other theoretical results. 相似文献
82.
Matsutani R Inoue K Wada N Kojima K 《Chemical communications (Cambridge, England)》2011,47(20):5840-5842
The amount of polyynes produced by Nd:YAG laser (355, 532, and 1064 nm) ablation of fullerene and graphite pellet targets was the largest for 1064 nm ablation, contrary to the powder target in the previous report. This result is believed to come from the difference in the main polyyne-production area in liquids in the optical cell, depending on the pellet and powder targets. 相似文献
83.
Yousuke Yamada Dr. Mariko Kitajima Dr. Noriyuki Kogure Dr. Sumphan Wongseripipatana Prof. Dr. Hiromitsu Takayama 《化学:亚洲杂志》2011,6(1):166-173
Seven new indole alkaloids were isolated from the roots of Gelsemium elegans Benth. and their structures were determined by spectroscopic analysis and chemical transformation from known alkaloids. Kounaminal ( 1 ) is a new koumine‐type alkaloid that contains an unusual aminal moiety. Humantenoxenine ( 2 ) and 15‐hydroxyhumantenoxenine ( 3 ) are humantenine‐type alkaloids that contain a novel β‐amino‐α,β‐unsaturated ketone residue. The other four novel alkaloids are two gelsedilam‐related and two gelsenicine‐related alkaloids. 相似文献
84.
Noriyuki Yonezawa Toshio Kanoe Kazuhiko Saigo Masaki Hasegawa 《Journal of polymer science. Part A, Polymer chemistry》1993,31(3):667-673
Two new types of polyamides having anti head-to-tail hydroxycinnamic acid dimer component in the main chain were synthesized. Their thermal degradation behavior was investigated by TG-DSC analysis in comparison with those of their model compounds and the polyamides derived from anti head-to-head coumarin dimer. The key reactions in the thermal degradation were clarified to be lactonization and cyclic imide formation. The polyamide, derived from 4-hydroxycinnamic acid dimer and hexamethylenediamine, showed good heat stability. © 1993 John Wiley & Sons, Inc. 相似文献
85.
Noriyuki Suwa 《Mathematische Zeitschrift》1987,195(1):13-16
Sans résumé 相似文献
86.
1,3-Dimethyl- or 1,3-divinyl-1,3-di-t-butoxydisiloxane-1,3-diol and 1,3-diphenyldisiloxane-1,1,3,3-tetraol were synthesized by hydrolysis of the corresponding diisocyanatodisiloxanes and tetrachlorodisiloxane. The disiloxanediols were soluble in common organic solvents and thermally very stable, therefore, they could be sublimed without decomposition. X-ray crystallography showed that the disiloxane-1,3-diols in the crystal feature a 1.21 nm diameter columnar array with intermolecular hydrogen bonding. The disiloxane-1,1,3,3-tetraol, on the other hand, revealed molecules with a gauche- and anti-conformation depending on crystallization method which formed a columnar array and a sheet-like array, respectively. It was confirmed that these silanols can be potential building blocks for ladder oligosilsesquioxanes. 相似文献
87.
88.
M. Hashimoto S. Kanemitsu Y. Tanigawa M. Yoshimoto W. -P. Zhang 《Journal of Computational and Applied Mathematics》2003,160(1-2):113-123
We shall extract the essence of the Adamchik–Srivastava generating function method (Analysis (Munich) 18 (1998) 131) by proving the most far-reaching Ramanujan–Yoshimoto formula and by showing that some of the results stated in Srivastava and Choi (Series Associated with the Zeta and Related Functions, Kluwer Academic Publishers, Dordrecht, 2001) are simple consequences of the above-mentioned formula. 相似文献
89.
By Petersen's theorem, a bridgeless cubic multigraph has a 2-factor. Fleischner generalised this result to bridgeless multigraphs of minimum degree at least three by showing that every such multigraph has a spanning even subgraph. Our main result is that every bridgeless simple graph with minimum degree at least three has a spanning even subgraph in which every component has at least four vertices. We deduce that if G is a simple bridgeless graph with n vertices and minimum degree at least three, then its line graph has a 2-factor with at most max{1,(3n-4)/10} components. This upper bound is best possible. 相似文献
90.