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71.
Snehalatha M Sekar N Jayakumar VS Joe IH 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2008,69(1):82-90
Fourier transform infrared (FTIR) spectrum of a well-known food dye sunset yellow FCF (E110) has been recorded and analysed. Assignments of the vibrational spectrum has been facilitated by density functional theory (DFT) calculations. The results of the optimized molecular structure obtained on the basis of B3LYP with 6-31G(d) along with the 'LANL2DZ' basis sets give clear evidence for the intramolecular charge transfer (ICT) and strong hydrogen bonding enhancing the optical nonlinearity of the molecule. The first hyperpolarizability of the acidic monoazo dye 'E110' is computed. Azo stretching frequencies have been lowered due to conjugation and pi-electron delocalization. Hydroxyl vibrations with intramolecular H-bonding are analyzed, supported by the computed results. The natural bond orbitals (NBO) analysis confirms this strong hydrogen bond between the hydrogen of the hydroxyl group and nitrogen of the azo group of the molecule. Assignments of benzene and naphthalene ring vibrations are found to agree well with the theoretical wave numbers. 相似文献
72.
73.
Yanghyun?ByunEmail author Dosang?Joe Jeong?Seog Ryu Seunghun?Yi 《Mathematische Zeitschrift》2003,245(3):435-453
We investigate the possibility of a Lagrangian Whitney trick, a process to remove a pair of intersection points of a self-transverse Lagrangian immersion by a homotopy through Lagrangian immersions. There is a model for which a Lagrangian Whitney trick with compact support works assuming the model satisfies an area-capacity condition. Reduction of more general cases to the model, not necessarily fulfilling the area-capacity requirement, is possible if the given pair of double points admits a suitable symplectic disc and a certain Maslov-Viterbo index is 1. We look into an example to see the actualities of the Maslov-Viterbo index and the area-capacity conditions.
The authors would like to thank the anonymous referee whose suggestions improved remarkably the exposition of the paper. This work was supported by the grant no.R01-2000-000-00004-0 from Korea Science & Engineering Foundation. 相似文献
74.
Sajan D Binoy J Pradeep B Venkata Krishna K Kartha VB Hubert Joe I Jayakumar VS 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2004,60(1-2):173-180
The single crystals of glycinium oxalate are grown by slow evaporation technique and vibrational spectral analysis is carried out using NIR-FT Raman and FT-IR spectra. The ab initio quantum computations are also performed at HF/6-31 G(d) level to derive the optimized geometry, atomic charges and vibrational frequencies of the glycinium oxalate molecule. Vibrational analysis indicates the presence of peculiar intermolecular C-H...O hydrogen bonding interaction producing "blue shift" of C-H stretching frequency. The vibrational spectra confirm the existence of NH3(+) in glycinium oxalate. Hydroxyl vibrations with different inter and intra molecular H-bonding are analysed, supported by computed results. 相似文献
75.
V. Bena Jothy T. Vijayakumar D. Sajan V. S. Jayakumar I. Hubert Joe 《Laser Physics》2006,16(8):1242-1252
Single crystals of sarcosinium oxalate monohydrate (SOM) are grown by the slow-evaporation technique at ambient temperature, and vibrational spectroscopic analysis is carried out using NIR-FT Raman, FT-IR, and SERS spectra. The normal mode frequencies and corresponding vibrational analysis of SOM are examined theoretically using the Gaussian’98 set of quantum chemical codes. The two bands present in the SOM ν C=O region, clearly observed in the Raman spectrum, are assigned to “free” and “bonded” carbonyl groups with the hydrogen atom. Vibrational analysis indicates the presence of C-H—O hydrogen bonding interaction producing a blueshift of the C-H stretching frequency. 相似文献
76.
Sang‐Wook Park Seung‐Hyeun Park Wonho Kim Dong‐Soo Suh In‐Joe Sohn 《Journal of polymer science. Part A, Polymer chemistry》2000,38(19):3543-3549
The phase‐transfer catalyzed graft copolymerization of methyl methacrylate onto polychloroprene was carried out using tricaprylylmethylammonium chloride as a phase‐transfer catalyst in a two‐phase system of an aqueous Na2S2O8 solution and toluene at 55 °C under a nitrogen atmosphere. The initial rate of graft copolymerization was expressed as the combined terms of quaternary onium cation and peroxydisulfate anion in the aqueous phase rather than the fed concentrations of catalyst and Na2S2O8. The observed initial rate of graft copolymerization was used to analyze the graft copolymerization mechanism with a cycle phase‐transfer initiation step in the heterogeneous liquid–liquid system. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 3543–3549, 2000 相似文献
77.
78.
Joe Masaro 《Linear algebra and its applications》2008,429(7):1639-1646
Suppose that Y = (Yi) is a normal random vector with mean Xb and covariance σ2In, where b is a p-dimensional vector (bj), X = (Xij) is an n × p matrix with Xij ∈ {−1, 1}; this corresponds to a factorial design with −1, 1 representing low or high level respectively, or corresponds to a weighing design with −1, 1 representing an object j with weight bj placed on the left and right of a chemical balance respectively. E-optimal designs Z are chosen that are robust in the sense that they remain E-optimal when the covariance of Yi, Yi′ is ρ > 0 for i ≠ i′. Within a smaller class of designs similar results are obtained with respect to a general class of optimality criteria which include the A- and D-criteria. 相似文献
79.
80.
Mesfin Tsige Gary Leuty Joe Bedard 《Journal of polymer science. Part A, Polymer chemistry》2009,47(24):2556-2565
The authors have studied the microphase separation of symmetric diblock copolymers with variable block stiffness and different block chain lengths using coarse-grained molecular dynamics simulations. The simulation results show that for symmetric diblock copolymers, a combination of chain length and relative stiffness between the blocks may play the major role in determining the equilibrium morphology of the system. When the variation in stiffness between blocks is small, the equilibrium morphology of the diblock system is found to be lamellar; this is also the case for systems with small chain lengths, regardless of the difference in block stiffness. However, in systems with longer chains with modest variation in stiffness between the blocks, an ordered cylindrical phase is formed in which the stiffer blocks form cylinders completely surrounded by the flexible components. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 2556–2565, 2009 相似文献