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151.
152.
Alexandra Muoz‐Bonilla Enrique Lpez Madruga Marta Fernndez‐García 《Journal of polymer science. Part A, Polymer chemistry》2005,43(1):71-77
The atom transfer radical polymerization of cyclohexyl methacrylate (CHMA) is reported. Controlled polymerizations were performed with the CuBr/N,N,N′,N″,N″‐pentamethyldiethylenetriamine catalytic system with ethyl 2‐bromoisobutyrate as the initiator in bulk and different solvents (25 vol %) at 40 °C. The polymerization of CHMA in bulk resulted in a controlled polymerization, although the concentration of active species was relatively elevated. The addition of a solvent was necessary to reduce the polymerization rate, which was dependent on the dipole moment. Well‐controlled polymers were obtained in toluene, diphenyl ether, and benzonitrile solutions. Poly(cyclohexyl methacrylate) as a macroinitiator was used to synthesize the poly(cyclohexyl methacrylate)‐b‐poly(tert‐butyl methacrylate) block copolymer, which allowed a demonstration of its living character. In addition, two difunctional initiators, 1,4‐bis(bromoisobutyryloxy) benzene and 1,2‐bis(bromoisobutyryloxy) ethane, were used to initiate the atom transfer radical polymerization of CHMA. The experimental molecular weights of the obtained polymers were very close to the theoretical ones. These, along with the relative narrow molecular weight distributions, indicated that the polymerization was living and controlled. For confirmation, two different poly(tert‐butyl methacrylate)‐b‐poly(cyclohexyl methacrylate)‐b‐poly(tert‐butyl methacrylate) triblock copolymers were also synthesized. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 71–77, 2005 相似文献
153.
Cristina Santamaría Beln García-Mora Gregorio Rubio Enrique Navarro 《Mathematical and Computer Modelling》2009,50(5-6):726
A Markovian approach to analyze different states of the superficial vesical carcinoma is considered, taking into account up to two recurrences and the possibility of progression. So, three transient states are considered: free of disease, first, and second recurrence; and an absorbent state, the progression. A methodology based in phase-type distributions is also used, that allows the usual quantities of interest in survival studies to be expressed in a well-structured form. This type of distribution has shown its utility in queue theory, and has the advantage that mathematical expressions can be presented in a closed form that allows algebraic treatment. 相似文献
154.
There are infinitely many ways of representing a d.c. function as a difference of convex functions. In this paper we analyze
how the computational efficiency of a d.c.optimization algorithm depends on the representation we choose for the objective
function, and we address the problem of characterizing and obtaining a computationally optimal representation. We introduce
some theoretical concepts which are necessary for this analysis and report some numerical experiments.
相似文献
155.
156.
Javier Garín Enrique Melndez Francisco L. Merchn Pedro Merino Jesús Orduna Toms Tejero 《Journal of heterocyclic chemistry》1990,27(5):1345-1349
The title compounds 3 were synthesized in one step from bisdithiocarbamates 2 , and their structures were confirmed by two independent syntheses. Alkylation and hydrolysis of 3 gives 3,3′-arylenebis(2,4-dioxo-1,2,3,4-tetrahydroquinazolines) 8 . 相似文献
157.
Vikrant Patil Enrique Barragan Shivaputra A. Patil Siddappa A. Patil Alejandro Bugarin 《Tetrahedron letters》2017,58(35):3474-3477
A series of new chlorinated thiabendazoles (6a–m) have been synthesized from readily available anilines and 4-cyanothiazole in moderate to good yields. All synthesized compounds were fully characterized using 1H NMR, 13C NMR, IR, and mass spectrometry. Additionally, the structure of the compound (6f) was confirmed by single-crystal X-ray diffraction. In addition, synthesis of 2-substituted benzimidazoles and 2-phenyl benzothiazole was investigated using our optimized conditions and the outcome is presented herein. 相似文献
158.
Confinement effects on the electronic structure of M‐shell atoms: A study with explicitly correlated wave functions
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Francisco J. Gálvez Enrique Buendía Antonio Sarsa 《International journal of quantum chemistry》2017,117(19)
The ground and some excited states of Na and Mg atoms confined at the center of a spherical box with impenetrable walls are studied. Variational wave functions including dynamic correlations and configuration mixing have been obtained. Level crossings induced by confinement have been analyzed in terms of the energy of the occupied orbitals of the M shell and the weight of the different configurations. Confinement effects on the correlation energy have been studied. The parameterized optimized effective potential and the variational Monte Carlo methods have been employed. A cut off‐factor has been included to account for the hard wall confinement. 相似文献
159.
Structures,stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc,Y, and La: A dispersion‐corrected DFT study
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The M@C36 compounds form a family of small endohedral metallofullerenes. Recently, these have been detected as the smallest endohedral compounds formed with Sc, Y, and La. For the first time, these compounds are studied theoretically. Calculations obtained at the dispersion‐corrected DFT level PBE‐D3(BJ)/def2‐TZVP agree admirably with experimental results. The zero‐point energy corrected binding energies can explain the lower abundance of La@C36 in comparison with Sc@C36 and Y@C36. Their small HOMO‐LUMO gaps denote high reactivity. The bond between Y and Sc with the cage is mostly covalent. In contrast, La is located at the fullerene's center with an ionic interaction; all metals transferred charge to the cage. Furthermore, La@C36 was found in doublet state and the others preferred the quartet state. To conclude, according to the analysis of aromaticity performed by the NICS(0)iso index, the insertion of none of these metals increase the aromaticity. 相似文献
160.
M. Judith Percino Víctor M. Chapela Ling-Fa Montiel Enrique Pérez-Gutiérrez José Luis Maldonado 《Chemical Papers》2010,64(3):360-367
An efficient Knoevenagel route using green chemistry conditions was applied for the synthesis of halogen- and cyano- substituted
pyridinevinylene compounds. Absorption and fluorescence emission spectra of these conjugated compounds were recorded and compared
in order to evaluate the effect of substituents on the electronic properties of pyridinevinylene compounds. The substituents
studied were terminal Cl and F, two or three aromatic rings, as well as a cyano group attached to a C=C double bond. The compounds
synthesized are: (E)-2-(4-fluorostyryl)pyridine, (E)-2-(4-chlorostyryl)pyridine, (E)-4-(4-chlorostyryl)pyridine, 2,3-diphenylacrylonitrile, 3-phenyl-2-(pyridin-2-yl)acrylonitrile, 3-phenyl-2-(pyridin-3-yl)acrylonitrile,
2-phenyl-3-(pyridin-2-yl)acrylonitrile, 3,3′-(1,4-phenylene)bis(2-phenylacrylonitrile), 3,3′-(1,4-phenylene)bis(2-(pyridin-2-yl)acrylonitrile),
and 3,3′-(1,4-phenylene)bis(2-(pyridin-3-yl)acrylonitrile). The solvent-free method used in this work allows obtaining each
compound by controlling the reaction temperature. The compounds were characterized by infrared spectroscopy and 1H-NMR spectroscopy. 相似文献