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81.
Yoshio Toda Takashi Ohno Fumikazu Hatayama Hisashi Miyata 《Reaction Kinetics and Catalysis Letters》1998,65(2):213-217
The adsorption of pyridine on V2O5−WO3/ZrO2 has been studied by FTIR. In V2O5/ZrO2 (2 wt.%), the number of both Br?nsted and Lewis acidic sites increased with the addition of WO3, while in V2O5/ZrO2 (5 wt.%), Br?nsted sites increased and Lewis sites did not change. 相似文献
82.
A new synthesis of (±), (+)- and (-)-lineatin (3,3,7-trimethyl-2, 9-dioxatricyclo [3.3.1.04,7] nonane, ) was achieved. The stereochemistry of (+)-lineatin was established as 1, 4, 5, 7 by an X-ray crystallographic analysis of an intermediate . 相似文献
83.
Hiroshi Taketa Hiroshi Tatewaki Okio Nomura Kimio Ohno 《Theoretical chemistry accounts》1968,11(5):369-376
It is well known that the energy interval separating 3
u
–
and 3
u
+
states of O2, as given by the conventional ASMO method, is too large. In order to resolve this difficulty, removal of the equivalence restrictions usually employed in the orbital theory is proposed. Thus the orbital exponent of one antibonding g MO is allowed to take a different value from the other g's. Variational calculations show that the resulting outermost orbital is much more diffuse than the others. This model of a single diffuse orbital brings about a considerable energy lowering for the 3
u
–
state and thus the agreement of the 3
u
–
- 3
u
+
interval with experiment is improved.
Zusammenfassung Die konventionelle ASMO-Theorie liefert bekanntlich eine viel zu große Differenz der Terme 3 u – und 3 u + von O2, weswegen der Vorschlag gemacht wird, die üblicherweise vorgenommene Äquivalenz-Einschränkung fallen zu lassen. Der Orbital-Exponent eines lockernden MO's kann von dem der übrigen g's abweichen. Rechnungen zeigen, daß das äußerste MO viel diffuser als die anderen ist und daß die Energie des 3 u – -Zustandes beträchtlich erniedrigt wird.
Résumé La séparation entre les états 3 u – 3 u + de O2 donnée par la méthode ASMO conventionnelle est connue pour être trop grande. Afin de résoudre cette difficulté la levée des restrictions d'équivalence ordinairement utilisées est proposée. Ainsi l'exposant orbital d'une des orbitales moléculaires antiliantes g peut prendre une valeur différente de celui de l'autre orbitale antiliante g. Des calculs variationnels montrent que l'orbitale la plus haute ainsi obtenue est beaucoup plus diffuse que les autres. Ceci a pour effet de diminuer considérablement l'énergie de l'état 3 u – , améliorant la séparation entre les états 3 u – et 3 u + .相似文献
84.
85.
86.
Ohno Y 《Physical review. B, Condensed matter》1992,46(3):1664-1674
87.
Kazunori Yokoyama 《Mathematical Programming》1992,56(1-3):233-243
In this paper, we present-optimality criteria for convex programming problems associated with exact penalty functions. Several authors have given various criteria under the assumption that such convex problems and the associated dual problems can be solved. We assume the solvability of neither the convex problem nor the dual problem. To derive our criteria, we estimate the size of the penalty parameter in terms of an-solution for the dual problem. 相似文献
88.
Kazunori Matsui Takayuki Kaneko Yasunori Yaginuma Masaru Ryu 《Journal of Sol-Gel Science and Technology》1997,9(3):273-277
A spin probe TEMPOL (4-hydroxy-2,2,6,6-tetramethylpiperidinyl-1-oxy) was dissolved in a tetraethyl orthosilicate sol-gel reaction
system and measured by electron spin resonance spectroscopy at 295 K. The nitrogen hyperfine coupling constant was from 1.64–1.66
mT in the sol-gel solutions. The values were sensitive to the ethanol-to-water ratio of the solutions. The hyperfine coupling
constant in the xerogels was 1.70 mT, which was almost the same as that in water, indicating that the probe molecules were
trapped in silica pores with water adsorbed on the silica surfaces. The motion of TEMPOL in the xerogels was considerably
slower than in the sol-gel solutions. The local viscosity estimated was from 70–90 cP. The ESR spectra of TEMPOL were altered
during the sol-gel process, indicating that adsorbed water on the silicas surfaces has an important role for trapping organic
molecules in sol-gel glasses. 相似文献
89.
Nishii Y Wakasugi K Koga K Tanabe Y 《Journal of the American Chemical Society》2004,126(17):5358-5359
Chirality exchange benzannulation of optically active (1S)-aryl(aryl')-2,2-dichlorocyclopropylmethanols (>99% ee) using TiCl4 successfully proceeded to give axially chiral (M)-alpha-arylnaphthalenes with excellent levels of stereo induction (>99% ee). This unique transformation involves the single-step chirality exchange from sp3 central chirality to axial chirality, that is, a type of excellent memory effect. 相似文献
90.
Ohno H Ando K Hamaguchi H Takeoka Y Tanaka T 《Journal of the American Chemical Society》2002,124(51):15255-15266
The base-mediated intramolecular amination of bromoallenes having an axial chirality is described. The treatment of (4S,aR)-4-alkyl-4-[N-(arylsulfonyl)amino]-1-bromobuta-1,2-dienes with NaH in DMF affords 2,3-cis-2-ethynylaziridines in good to excellent selectivity (2,3-cis:trans = 92:8-99:1). The reaction of (4S,aS)-bromoallenes with NaH/DMF also gives 2,3-cis-2-ethynylaziridines selectively (79:21-91:9). These experimental results have been rationalized by B3LYP density functional calculations together with the 6-31+G(d) basis set and the Onsager solvation model. The transition structures for cis-aziridine formation of both (4S,aR)- and (4S,aS)-bromoallenes in DMF are favored over the corresponding trans transition structures by 4.35 and 1.41 kcal/mol, respectively. Furthermore, the calculations predicted that a less polar solvent gives higher cis selectivity for (4S,aS)-bromoallenes. In fact, improvement of the cis selectivity to 99:1 has been realized by using a less polar solvent such as THF. The cyclization of bromoallenes bearing a beta- or gamma-amino group also affords four- and five-membered azacycles in a highly cis-selective manner. 相似文献