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71.
Pedone A Prampolini G Monti S Barone V 《Physical chemistry chemical physics : PCCP》2011,13(37):16689-16697
A multi-scale computational protocol, which combines Quantum Mechanics and Molecular Mechanics (QM/MM) calculations with the polarisable continuum model (PCM), has been used to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in three different environments, namely in water, on an amorphous silica surface and covalently encapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulated by using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited state geometries, optimized at the QM/MM level. The results are in good agreement with experimental data confirming the caging effect played by the silica shell on the mobility of the TRITC molecule when covalently encapsulated in silica nanoparticles. This could result in a decrease of the nonradiative decay rate and thus an increase of the quantum yield of the molecule. 相似文献
72.
Barone V Bloino J Monti S Pedone A Prampolini G 《Physical chemistry chemical physics : PCCP》2011,13(6):2160-2166
Classical all-atom molecular dynamics (MD) simulations and quantum mechanical (QM) time-dependent density functional theory (TD-DFT) calculations are employed to study the conformational and photophysical properties of the first emitter excited state of tetramethyl-rhodamine iso-thiocyanate fluorophore in aqueous solution. For this purpose, a specific and accurate force field has been parameterised from QM data to model the fluorophore's first bright excited state. During the MD simulations, the consequences of the π→π* electronic transition on the structure and microsolvation sphere of the dye has been analysed in some detail and compared to the ground state behaviour. Thereafter, fluorescence has been calculated at the TD-DFT level on configurations sampled from the simulated MD trajectories, allowing us to include time dependent solvent effects in the computed emission spectrum. The latter, when compared with the absorption spectrum, reproduces well the experimental Stokes shift, further validating the proposed multilevel computational procedure. 相似文献
73.
Caruso R Gambino GL Scordino M Sabatino L Traulo P Gagliano G 《Natural product communications》2011,6(12):1939-1943
The influence of the wine distillation process on methanol content has been determined by quantitative analysis using gas chromatographic flame ionization (GC-FID) detection. A comparative study between direct injection of diluted wine and injection of distilled wine was performed. The distillation process does not affect methanol quantification in wines in proportions higher than 10%. While quantification performed on distilled samples gives more reliable results, a screening method for wine injection after a 1:5 water dilution could be employed. The proposed technique was found to be a compromise between the time consuming distillation process and direct wine injection. In the studied calibration range, the stability of the volatile compounds in the reference solution is concentration-dependent. The stability is higher in the less concentrated reference solution. To shorten the operation time, a stronger temperature ramp and carrier flow rate was employed. With these conditions, helium consumption and column thermal stress were increased. However, detection limits, calibration limits, and analytical method performances are not affected substantially by changing from normal to forced GC conditions. Statistical data evaluation were made using both ordinary (OLS) and bivariate least squares (BLS) calibration models. Further confirmation was obtained that limit of detection (LOD) values, calculated according to the 3sigma approach, are lower than the respective Hubaux-Vos (H-V) calculation method. H-V LOD depends upon background noise, calibration parameters and the number of reference standard solutions employed in producing the calibration curve. These remarks are confirmed by both calibration models used. 相似文献
74.
75.
A 0/±1 matrix is balanced if it does not contain a square submatrix with exactly two nonzero entries per row and per column
in which the sum of all entries is 2 modulo 4. A 0/1 matrix is balanceable if its nonzero entries can be signed ±1 so that
the resulting matrix is balanced. A signing algorithm due to Camion shows that the problems of recognizing balanced 0/±1 matrices
and balanceable 0/1 matrices are equivalent. Conforti, Cornuéjols, Kapoor and Vušković gave an algorithm to test if a 0/±1
matrix is balanced. Truemper has characterized balanceable 0/1 matrices in terms of forbidden submatrices. In this paper we
give an algorithm that explicitly finds one of these forbidden submatrices or shows that none exists.
Received: October 2004 相似文献
76.
Inclusive sum rules for non-abelian symmetry generators and in particular for isospin are studied. A compact formalism is introduced which allows to exaract in a simple way all the consequences of invaraince properties. 相似文献
77.
78.
Angelo Castiglioni und Giacomo Bionda 《Fresenius' Journal of Analytical Chemistry》1954,141(3):189-190
Ohne Zusammenfassung 相似文献
79.
80.