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81.
Takahashi H Ohno H Yamauchi T Kishi R Furukawa S Nakano M Matubayasi N 《The Journal of chemical physics》2008,128(6):064507
In the present work, we have performed quantum chemical calculations to determine preferable species among the ionic complexes that are present in ambient water due to the autodissociation of water molecule. First, we have formulated the relative population of the hydrated complexes with respect to the bare ion (H(3)O(+) or OH(-)) in terms of the solvation free energies of the relevant molecules. The solvation free energies for various ionic species (H(3)O(+), H(5)O(2) (+), H(7)O(3) (+), H(9)O(4) (+) or OH(-), H(3)O(2) (-), H(5)O(3) (-), H(7)O(4) (-), H(9)O(5) (-)), categorized as proton or hydroxide ion in solution, have been computed by employing the QM/MM-ER method recently developed by combining the quantum mechanical/molecular mechanical (QM/MM) approach with the theory of energy representation (ER). Then, the computed solvation free energies have been used to evaluate the ratio of the populations of the ionic complexes to that of the bare ion (H(3)O(+) or OH(-)). Our results suggest that the Zundel form, i.e., H(5)O(2) (+), is the most preferable in the solution among the cationic species listed above though the Eigen form (H(9)O(4) (+)) is very close to the Zundel complex in the free energy, while the anionic fragment from water molecules mostly takes the form of OH(-). It has also been found that the loss of the translational entropy of water molecules associated with the formation of the complex plays a role in determining the preferable size of the cluster. 相似文献
82.
T. Kishi 《Journal of Radioanalytical and Nuclear Chemistry》1993,168(2):413-415
Neutron activation analysis has been applied for determination of trace elements in graphite electrode of dry batteries as a forensic-bomb debris. Eleven samples collected in Japan were analyzed nondestructively. Fourteen elements (As, Ce, Co, Cr, Cs, Fe, K, La, Na, Sc, Sm, Th, W, and Zn) were determined and their elemental compositions were compared for their differentiation. 相似文献
83.
Norifumi Kishi Dr. Zhiou Li Dr. Yoshihisa Sei Prof. Dr. Munetaka Akita Dr. Kenji Yoza Prof. Dr. Jay S. Siegel Dr. Michito Yoshizawa 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(20):6313-6320
This article reports that an M2L4 molecular capsule is capable of encapsulating various neutral molecules in quantitative yields. The capsule was obtained as a single product by mixing a small number of components; two PdII ions and four bent bispyridine ligands containing two anthracene panels. Detailed studies of the host capability of the PdII‐linked capsule revealed that spherical (e.g., paracyclophane, adamantanes, and fullerene C60), planar (e.g., pyrenes and triphenylene), and bowl‐shaped molecules (e.g., corannulene) were encapsulated in the large spherical cavity, giving rise to 1:1 and 1:2 host–guest complexes, respectively. The volume of the encapsulated guest molecules ranged from 190 to 490 Å3. Within the capsule, the planar guests adopt a stacked‐dimer structure and the bowl‐shaped guests formed an unprecedented concave‐to‐concave capsular structure, which are fully shielded by the anthracene shell. Competitive binding experiments of the capsule with a set of the planar guests established a preferential binding series for pyrenes≈phenanthrene>triphenylene. Furthermore, the capsule showed the selective formation of an unusual ternary complex in the case of triphenylene and corannulene. 相似文献
84.
Tomoya Inui Yasuteru Shigeta Katsuki Okuno Takeshi Baba Ryohei Kishi Masayoshi Nakano 《Journal of computational chemistry》2013,34(27):2345-2352
The static second hyperpolarizability γ of the complexes composed of open‐shell singlet 1,3‐dipole molecule involving a boron atom and a water molecule in aqueous phase are investigated by the finite‐field (FF) method combined with a standard polarized continuum model (PCM) and with a newly proposed unbiased PCM (UBPCM). On the basis of the comparison with the results calculated by the FF method using the full quantum and the quantum‐mechanical/molecular‐mechanical and molecular‐dynamics (QM/MM‐MD) treatments, the present FF‐UBPCM method is demonstrated to remedy the artificial overestimation of the γ caused by standard FF‐PCM calculations and to well reproduce the FF‐QM/MM‐MD and FF‐full‐QM results with much lower costs. © 2013 Wiley Periodicals, Inc. 相似文献
85.
Yoshiko Okada Shinobu Kishi Yasuko Shishido Masako Kato 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):m171-m173
Dichloro(4,4′‐dipentyl‐2,2′‐bipyridine‐κ2N,N′)platinum(II), [PtCl2(C20H28N2)], adopts a discrete π–π stacking structure, where the alkyl chains are located in a random manner. In contrast, dichloro(4,4′‐diheptyl‐2,2′‐bipyridine‐κ2N,N′)platinum(II), [PtCl2(C24H36N2)], forms a layer structure comprised of alkyl chain layers and paired coordination sites, as observed for analogous complexes with longer alkyl chains. 相似文献
86.
Takafumi Satoh Shintaro Kishi Hisayuki Nagashima Masumi Tachikawa Mieko Kanamori-Kataoka Takao Nakagawa Nobuyoshi Kitagawa Kenichi Tokita Soichiro Yamamoto Yasuo Seto 《Analytica chimica acta》2015
The ion mobility behavior of nineteen chemical warfare agents (7 nerve gases, 5 blister agents, 2 lachrymators, 2 blood agents, 3 choking agents) and related compounds including simulants (8 agents) and organic solvents (39) was comparably investigated by the ion mobility spectrometry instrument utilizing weak electric field linear drift tube with corona discharge ionization, ammonia doping, purified inner air drift flow circulation operated at ambient temperature and pressure. Three alkyl methylphosphonofluoridates, tabun, and four organophosphorus simulants gave the intense characteristic positive monomer-derived ion peaks and small dimer-derived ion peaks, and the later ion peaks were increased with the vapor concentrations. VX, RVX and tabun gave both characteristic positive monomer-derived ions and degradation product ions. Nitrogen mustards gave the intense characteristic positive ion peaks, and in addition distinctive negative ion peak appeared from HN3. Mustard gas, lewisite 1, o-chlorobenzylidenemalononitrile and 2-mercaptoethanol gave the characteristic negative ion peaks. Methylphosphonyl difluoride, 2-chloroacetophenone and 1,4-thioxane gave the characteristic ion peaks both in the positive and negative ion mode. 2-Chloroethylethylsulfide and allylisothiocyanate gave weak ion peaks. The marker ion peaks derived from two blood agents and three choking agents were very close to the reactant ion peak in negative ion mode and the respective reduced ion mobility was fluctuated. The reduced ion mobility of the CWA monomer-derived peaks were positively correlated with molecular masses among structurally similar agents such as G-type nerve gases and organophosphorus simulants; V-type nerve gases and nitrogen mustards. The slope values of the calibration plots of the peak heights of the characteristic marker ions versus the vapor concentrations are related to the detection sensitivity, and within chemical warfare agents examined the slope values for sarin, soman, tabun and nitrogen mustards were higher. Some CWA simulants and organic solvents gave the ion peaks eluting at the similar positions of the CWAs, resulting in false positive alarms. 相似文献
87.
Takanobu Sanji Asahi Motoshige Hideaki Komiyama Junko Kakinuma Rie Ushikubo Satoru Watanabe Tomokazu Iyoda 《Chemical science》2015,6(1):492-496
A transition-metal-free controlled polymerization for the attainment of poly(p-aryleneethynylene)s is developed. The polymerization of 1-pentafluorophenyl-4-[(trimethylsilyl)ethynyl]benzene with a catalytic amount of fluoride anions proceeds in a chain-growth-like manner to afford polymers with controlled molecular weights and low polydispersity indexes. The mechanism involves a pentacoordinated fluorosilicate as a key intermediate. The anionic “living” nature of this process is applied to block copolymerization and also surface-terminated polymerization. 相似文献
88.
Juno Kim Ryohei Kishi Eiichi Kayahara Woojae Kim Shigeru Yamago Masayoshi Nakano Dongho Kim 《Angewandte Chemie (International ed. in English)》2020,59(39):16989-16996
Upon photon absorption, π‐conjugated organics are apt to undergo ultrafast structural reorganization via electron‐vibrational coupling during non‐adiabatic transitions. Ultrafast nuclear motions modulate local planarity and quinoid/benzenoid characters within conjugated backbones, which control primary events in the excited states, such as localization, energy transfer, and so on. Femtosecond broadband fluorescence upconversion measurements were conducted to investigate exciton self‐trapping and delocalization in cycloparaphenylenes as ultrafast structural reorganizations are achieved via excited‐state symmetry‐dependent electron‐vibrational coupling. By accessing two high‐lying excited states, one‐photon and two‐photon allowed states, a clear discrepancy in the initial time‐resolved fluorescence spectra and the temporal dynamics/spectral evolution of fluorescence spectra were monitored. Combined with quantum chemical calculations, a novel insight into the effect of the excited‐state symmetry on ultrafast structural reorganization and exciton self‐trapping in the emerging class of π‐conjugated materials is provided. 相似文献
89.
90.