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81.
Andrei B. Koudriavtsev Andrei T. Teleshev Aleksei A. Zhdanov Eduard E. Nifant’ev Wolfgang Linert 《Monatshefte für Chemie / Chemical Monthly》2001,52(12):1001-1012
Complexation of Rh(I) with o, o′-dimethylene-(tris-p-cresyl)-bicyclophosphite (BCP, 1) has been investigated in solution by NMR, semi-empirical quantum mechanical, and molecular mechanics calculations. 1H and 31P NMR spectroscopic data show that when the BCP/Rh ratio exceeds 2, Rh hydride complexes of the composition RhH(BCP)3 and RhH(BCP)4 are formed. The source of the hydride ion is the ligand itself; most probably, H− originates from the bridging CH2 groups of BCP. The chemical shifts of these protons are sensitive to complexation due to the considerable electron density of HOMO and LUMO at one of the bridging CH2 moieties. Molecular mechanics simulations of the molecular structure of these complexes show that two cavities are formed in [Rh(BCP)3]+ by the aromatic rings of the ligands. These cavities may alternatively open and close, thus providing for a flexibly shielded catalytic site which explains the unusual catalytic behaviour of Rh complexes with BCP in hydrogenation and hydroformylation reactions. 相似文献
82.
Aleksei B. Sheremetev Natalya S. Aleksandrova Tatyana M. Melnikova Tatyana S. Novikova Yuri A. Strelenko Dmitrii E. Dmitriev 《Heteroatom Chemistry》2000,11(1):48-56
Nonselective attacks at the carbon bonded to a nitro group and carbon bonded to the N(O) atom of the azoxy group were observed in the reactions of 4,4′‐dinitroazoxyfurazan with bases and nucleophiles. A mechanism is presented to account for both of the pathways to products. A series of new difurazanyl ether derivatives was synthesized. © 2000 John Wiley & Sons, Inc. Heteroatom Chem 11:48–56, 2000 相似文献
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84.
N. A. Maslov P. M. Larionov I. A. Rozhin I. B. Druzhinin V. V. Chernykh 《Optics and Spectroscopy》2016,120(6):983-987
Excitation–emission matrices of laser-induced fluorescence of lens capsule epithelium, the lens nucleus, and the lens capsule are investigated. A solid-state laser in combination with an optical parametric generator tunable in the range from 210 to 350 nm was used for excitation of fluorescence. The spectra of fluorescence of all three types of tissues exhibit typical features that are specific to them and drastically differ from one another. This effect can be used for intrasurgical control of presence of residual lens capsule epithelium cells in the capsular bag after surgical treatment of a cataract. 相似文献
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87.
Aleksei A. Titov Oleg A. Filippov Alexander F. Smol’yakov Alexey A. Averin Elena S. Shubina 《Mendeleev Communications》2021,31(2):170-172
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88.
Comer J Aksimentiev A 《The journal of physical chemistry. C, Nanomaterials and interfaces》2012,116(5):3376-3393
It has become possible to distinguish DNA molecules of different nucleotide sequences by measuring ion current passing through a narrow pore containing DNA. To assist experimentalists in interpreting the results of such measurements and to improve the DNA sequence detection method, we have developed a computational approach that has both the atomic-scale accuracy and the computational efficiency required to predict DNA sequence-specific differences in the nanopore ion current. In our Brownian dynamics method, the interaction between the ions and DNA is described by three-dimensional potential of mean force maps determined to a 0.03 nm resolution from all-atom molecular dynamics simulations. While this atomic-resolution Brownian dynamics method produces results with orders of magnitude less computational effort than all-atom molecular dynamics requires, we show here that the ion distributions and ion currents predicted by the two methods agree. Finally, using our Brownian dynamics method, we find that a small change in the sequence of DNA within a pore can cause a large change in the ion current, and validate this result with all-atom molecular dynamics. 相似文献
89.
Mahdi Sadeghi Omid Kiavar S. Hamed Hosseini Rozhin Fatehi Claudio Tenreiro 《Journal of Radioanalytical and Nuclear Chemistry》2011,289(2):565-571
The Nitinol stent was bombarded in a cyclotron at a flux rate of 4 μA/cm2 to produce 48V via 48Ti (p, n) 48V reaction. In this study dose distribution of 48V radioactive stent was investigated for renal arteries. Version X-2.6 of the MCNP Monte Carlo radiation transport system
code was employed to calculate dose distribution around the stent. As 48V is a mixed gamma and beta particle emitter, two separate runs of MCNP for both beta and gamma particles were performed and
the total deposited dose was acquired by adding the two mentioned values. In order to verify the simulation, the calculated
results have been compared with previous published data for the source. Calculated results show high dose gradient near the
stent and the maximum amount of dose deposits at the vessel wall. According to (AAPM) TG-60/149 protocol, the dosimetric parameters,
including geometry function, G(ρ,z), radial dose function, g
L
(ρ), and anisotropy function, F(ρ,z), were also determined. 相似文献
90.
K. Michal Pietrusiewicz Igor I Patsanovsky Vladimir E. Kataev Eleonora A. Ishmaeva Aleksei V. Kataev W. Wieczorek 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1)
Abstract The molecular structure, polarity and conformations in solution of 1,3,5-tris(diphenylphosphinoxidemethy1ene)benzene 1,3,5-[Ph2P(0)CH2]3C6H3 have been studied by X-ray, dipole moments and quantum chemistry methods. It have been shown, that in crystal molecule has the conformation in which two diphenylphosphinoxide fragments dispose on one and the same side, but the third - on the other side of central benzene ring plane with torsion angles CSP2-CSP2-CSP3-P 60–80° and CSP2-CSP3-P=O about 50–70°. In solution conformational picture is more rich: side by side with the structures realized in crystal, conformations with all three diphenylphosphinoxide fragments disposed on one and the same side of central benzene ring plane with torsion angles CSP2-CSP2-CSP3-P 70-90° and CSP2-CSP3-P=O about 70–75° become preferable. 相似文献