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91.
Transient absorption spectra and decay profiles of HO2 have been measured using cw near-IR two-tone frequency modulation absorption spectroscopy at 297 K and 50 Torr in diluent of N2 in the presence of water. From the depletion of the HO2 absorption peak area following the addition of water, the equilibrium constant of the reaction HO2 + H2O <--> HO2-H2O was determined to be K2 = (5.2 +/- 3.2) x 10(-19) cm3 molecule(-1) at 297 K. Substituting K2 into the water dependence of the HO2 decay rate, the rate coefficient of the reaction HO2 + HO2-H2O was estimated to be (1.5 +/- 0.1) x 10(-11) cm3 molecule(-1) s(-1) at 297 K and 50 Torr with N2 as the diluent. This reaction is much faster than the HO2 self-reaction without water. It is suggested that the apparent rate of the HO2 self-reaction is enhanced by the formation of the HO2-H2O complex and its subsequent reaction. Results are discussed with respect to the kinetics and atmospheric chemistry of the HO2-H2O complex. At 297 K and 50% humidity, the concentration ratio of [HO2-H2O]/[HO2] was estimated from the value of K2 to be 0.19 +/- 0.11. 相似文献
92.
Fuchizaki K Fujii Y Ohishi Y Ohmura A Hamaya N Katayama Y Okada T 《The Journal of chemical physics》2004,120(23):11196-11199
The location of the liquidus in the low-pressure crystalline phase of SnI(4) was determined utilizing in situ x-ray diffraction measurements under pressures up to approximately 3.5 GPa. The liquidus is not well fitted to a monotonically increasing curve such as Simon's equation, but breaks near 1.5 GPa and then becomes almost flat. The results are compared to those from molecular dynamics simulations. Ways to improve the model potential adopted in the simulations are discussed. 相似文献
93.
Xu G Hibino Y Aoki M Awazu K Tanihara M Imanishi Y 《Colloids and surfaces. B, Biointerfaces》2000,19(3):249-256
A new process for surface modification of polymers with multi-source cluster deposition apparatus has been reported in our previous work. The apparatus simultaneously supplies reactant of ammonium sulfamate and activator of energetic Ar(+) ion. In this work chemical changes are analyzed on the basis of XPS spectra and the relations of contact angle and platelet adhesion with chemical changes are discussed. Polymer film, setting on a turning holder, was irradiated by Ar(+) ions during bombardment with ammonium sulfamate clusters. The Ar(+) ion source served for activation of polymer surface and a cluster ion source supplied ammonium sulfamate molecules to react with activated surface. After thorough washing with deionized sterile water, the modified surfaces were evaluated in terms of contact angle of water, elemental composition and binding state on XPS and platelet adhesion with platelet rich plasma (PRP). The modification of polysulfone decreased the contact angle of water on surfaces from 82.6 down to 34.5 degrees. The adhesion number of platelets were decreased to one-tenth of the original surface. Ammonium, amine, sulfate and thiophene combinations were formed on the modified surfaces. The primary studies showed successful modification of polysulfone with ammonium sulfamate by assistance of Ar(+) ion irradiation. The polar groups like N-sulfate were formed on surfaces and contribute to the decrease of surface contact angle and adhesion number of platelets. Since the same process can also be applied to other polymeric materials with various substrates, combining with the features of no solvent and no topographic changes, this method might be developed in a promising way for modification of polymers. 相似文献
94.
K. Tanihara 《Journal of Radioanalytical and Nuclear Chemistry》1995,201(6):509-519
Cupric ferrocyanide impregnated Bio-Rad AGMP-1 or Amberlite IRA-904 exhibited an excellent performance and could be repeatedly used for cesium sorption from 3M nitric acid in the presence of trace hydrazine and subsequent cesium desorption with 3–5M nitric acid containing a slight amount of nitrous acid when regeneration of the composite ion exchanger after the desorption was conducted with an acidic hydrazine solution containing cupric ion above 200–250 ppm. 相似文献
95.
Hiromitsu Takaba Huifeng Zhong Ai Suzuki Michihisa Koyama Nozomu Hatakeyama Momoji Kubo Akira Miyamoto 《Applied Surface Science》2008,254(23):7955-7958
We present a novel and efficient method to integrate chemical reactions into molecular dynamics to simulate chemical reaction systems. We have dubbed this method RTAMD, an acronym for reaction time accelerating molecular dynamics. The methodology we propose here requires no more than the knowledge of the empirical intermolecular potentials for the species at play as well as the elementary reaction path among them. Bond formation during the simulation is performed by changing the inter-atomic potentials from those of the non-bonded species to those of the bonded ones, and a reaction is deemed to occur by the distance separating the bond forming atoms. In this way the energy barrier for a reaction is no longer considered; the estimation of the reaction rate, however, is possible by introducing the principles of the transition state theory. The simplicity of the present scheme to simulate chemical reactions enables it to be used in large-scale MD simulations involving a large number of simultaneous chemical reactions and to evaluate kinetic parameters. In this paper, the basic theory of the method is presented and application to simple equiatomic reaction system where the reaction rates were estimated was illustrated. 相似文献
96.
Tsuyoshi Michinobu Nozomu Fujii Masatoshi Tokita Junji Watanabe Kiyotaka Shigehara 《Macromolecular rapid communications》2008,29(19):1593-1597
Two types of liquid crystal poly(fumarate)s having cyanobiphenyl mesogen in side chain were prepared by radical polymerization of disubstituted fumarate monomers in bulk. The mesogen is thus connected via alkyl spacer to every carbon atom in the main chain. The liquid crystalline temperature range expands with an increase in the molecular weight and with alkyl chain spacer length. The poly(fumarate)s form a smectic Ad phase whose layer spacing decreases and increases on heating and cooling, respectively. The contraction ratio is up to 15.2%. This significantly large change in the layer spacing corresponds to temperature dependence of the orientational order parameter. It may be connected to high density of the mesogen hanging from the main chain.
97.
98.
Obata M Tanihara N Nakai M Harada M Akimoto S Yamazaki I Ichimura A Kinoshita I Mikuriya M Hoshino M Yano S 《Dalton transactions (Cambridge, England : 2003)》2004,(20):3283-3287
The novel (mu-alkoxo)bis(mu-carboxylato)diruthenium complex K[Ru(2)(dhpta)(mu-O(2)C-p-ZnTPP)(2)] 3 was prepared by simple ligand substitution reaction. Strong antiferromagnetic interaction between two Ru(III) ions of 3 was observed with a coupling constant of -425 approximately -404 cm(-1). The cyclic voltammogram of 3 can be explained in terms of superposition of those of ZnTPP-p-CO(2)H and K[Ru(2)(dhpta)(mu-O(2)CPh)(2)] 2, indicating no significant electrochemical interaction. The large conproportionation constant estimated from the reduction potentials for Ru(III)Ru(III) and Ru(II)Ru(III) indicates great stability of the mixed-valence state. The mixed-valence species [Ru(II)Ru(III)(dhpta)(mu-O(2)C-p-ZnTPP)(2)](2-) 4 was prepared by controlled potential electrolysis. The electronic absorption spectrum of 4 was quite similar to that of [Ru(II)Ru(III)(dhpta)(mu-O(2)CCH(3))(2)](2-) which is a typical Class II complex. The fluorescence from the S(2) state of the ZnTPP unit of 3 was significantly (78%) quenched. The electron transfer from the ZnTPP unit to Ru(III) ions in 3 is a plausible mechanism, even though energy transfer could not be ruled out completely. The free energy change for electron transfer, Delta G(CS), was estimated to be ca.-1.1 eV, which is similar to typical values for the reorganization energy lambda in polar solvents. Hence, the electron transfer scheme is situated almost at the top of the Marcus parabola, enabling ultrafast electron transfer. 相似文献
99.
Hyojin Kim Daehoon Lee Seul Lee Nozomu Suzuki Michiya Fujiki Chang‐Lyoul Lee Giseop Kwak 《Macromolecular rapid communications》2013,34(18):1471-1479
Disubstituted acetylene monomers [1,2‐diphenylacetylenes (DPAs: DPA‐pC1, DPA‐mC1, DPA‐pC8); 1‐phenyl‐2‐hexylacetylene (PHA‐pC1)] are tested for asymmetric polymerization in chiral monoterpenes used as solvents and compared with the corresponding monosubstituted acetylene monomer [1‐phenylacetylene (PA‐pC1)]. DPA‐pC1 containing a trimethylsilyl group in the para‐position of the phenyl ring produces an optically active polymer with a large Cotton effect, despite the absence of a stereogenic center. The polymer sample obtained by polymerization in 87% ee (–)‐α‐pinene shows the strongest CD signal (gCD value at 385 nm: ∼3.2 × 10−3). The Cotton bands of the polymers obtained in (–)‐ and (+)‐α‐pinenes show the opposite sign in the CD signals. Theoretical calculations show that only the cis‐cisoid model adopts a helical conformation. A time‐correlated single photon counting experiment shows that the emission of the chiral polymer originates from a virtually single excited species with a 98% component fraction. This polymer solution does not show any significant decrease in gCD value over a wide temperature range of 20 to 80 °C. No noticeable decrease in the gCD value is detected when the polymer solution is kept at relatively low temperatures for a prolonged period (35 d). In contrast, the other polymers show no CD signal.
100.
Khalid Hadi Ryo Ichimura Genya Hashimoto Yu Xia Nozomu Hashimoto Osamu Fujita 《Proceedings of the Combustion Institute》2021,38(3):4131-4139
This study aims to clarify the effect of fuel ratio of coal on the turbulent flame speed of ammonia/coal particle cloud co-combustion at atmospheric pressure under various turbulence intensities. High-fuel-ratio coals are not usually used in coal-fired thermal power plants because of their low flame stability. The expectation is that ammonia as a hydrogen-energy carrier would improve the ignition capability of coal particles in co-combustion. Experiments on spherical turbulent flame propagation of co-combustion were conducted for various coal types under various turbulence intensities, using the unique experimental apparatus developed for the co-combustion. Experimental results show that the flame speed of co-combustion with a low equivalence ratio of ammonia/oxidizer mixture for bituminous coal case was found to be three times faster than that of pure coal combustion and two times faster than that of pure ammonia combustion. On the other hand, the flame speed of co-combustion for the highest-fuel-ratio coal case is lower than that of the pure ammonia combustion case, although the flame propagation can be sustained due to the ammonia mixing. To explain the difference of tendencies depending on the fuel ratio of coal, a flame propagation mechanism of ammonia/coal particle cloud co-combustion was proposed. Two positive effects are the increases of local equivalence ratio and the increases of radiation heat flux, which increases the flame speed. In opposite, a negative effect is the heat sink effect that decreases the flame speed. The two positive effects on the flame speed of co-combustion overwhelm a negative effect for bituminous coal case, while the negative effect overcomes both positive effects for the highest-fuel-ratio coal case. The findings of the study can contribute to the reduction of solid fuel costs when the ammonia is introduced as CO2 free energy carrier and can improve the energy security through the utilization of high-fuel-ratio coals. 相似文献