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71.
Both, dielectric continuum solvation models as well as surface or group based methods using polarity and lipophilicity parameters have been proven to be useful tools for the analysis of solvation and partition questions. For the first time, COSMO-RS provides an integrated theory, which combines the aspects of continuum solvation and surface interactions, and which ends up with chemical potentials of molecules in almost arbitrary solvents and mixtures. Due to its sound theoretical basis, COSMO-RS does not only provide a new quantitative access to solvation and partition properties in well defined solvents, but it also opens a novel view and gives a better understanding of the general problem of solvation. Finally, this allows for a generalisation of COSMO-RS to sophisticatedphysiological partition problems involving as complex phases as blood, brain, or cell membranes. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility. 相似文献
72.
The enthalpies of crystallization of LiNO3 and LiNO3–3H2O from aqueous solutions at 25°C, measured by a calorimetric method and determined from the previously published data on the concentration dependence of the enthalpy of solution, are reported. The results are compared with the values obtained from the concentration dependences of the activity coefficients and from the temperature dependences of the solubilities. The enthalpy of solution at infinite dilution and the enthalpy of hydration are given. 相似文献
73.
Published thermodynamic data measured in aqueous mixtures of sodium or potassium dihydrogen phosphate with hydrogen phosphate
and chloride at 25°C were used to test recently developed methods for calculation of the pH of phosphate buffer solutions.
Equations for ionic activity coefficients are used in these methods. It is shown that all data used in the tests up to an
ionic strength of about 0.5 mol-kg-1 can be accurately predicted by the two methods recommended. In one of these methods, equations of the Hückel type are used
for ionic activity coefficients and in the other equations of the Pitzer type. Several sets of phosphate buffer solutions
are recommended,e.g., for calibrations of glass electrode cells. In the recommended sets, the pH of the buffer solutions can be calculated either
by the Hückel or Pitzer method, and the pH predictions of these methods agree in most cases within 0.005 at least up to ionic
strengths of about 0.2 mol-kg-1. The pH values of the two primary pH standards endorsed by IUPAC based on aqueous mixtures of KH2PO4 and Na2HPO4,i.e., pH values of 6.865 and 7.413, can also be accurately predicted by the equations recommended in this study. 相似文献
74.
The ion product of water and the dissociation constants of carbonic acid have been determined in 0.1, 1.0, 3.0, and 5.0M NaClO4 at 25°C. The ion product of water K
w
'
has been evaluated by emf measurements with a combined glass electrode in NaClO4 solutions containing 0.001–0.1M HCLO4 or NaOH. The product K
H
'
K
l
'
K
2
'
of the Henry constant for CO2 and the dissociation constants for H2CO3 have been determined by titration of carbonate solutions equilibrated with pCO2 =10–3.52 atm, and K
2
'
has been evaluated by potentiometric titration and by measuring the H+ concentration at fixed HCO
3
–
and CO
3
2-
concentrations. The ion interaction (Pitzer) equations are applied to describe the constants K
w
'
, K
2
'
and K
H
'
H
1
'
K
2
'
as a function of the NaClO4 concentration. The experimental data are used to evaluate the mixing parameters
i/ClO
4 and
i/ClO
4
-/Na+ fori = OH
-,HCO
3
-
andCO
3
2- 相似文献
75.
Electromotive force measurements were carried out on the system KCl–KNO3–H2O at constant total ionic strengths of 0.5, 1.0, 2.0 and 3.0 mol-kg–1 and at 25, 35 and 45°C using a cell consisting of a potassium ionselective electrode and a Ag/AgCl electrode. The Harned coefficients and the Pitzer binary and ternary interaction parameters for the system have been evaluated at each temperature. The osmotic coefficients, excess free energies of mixing and heats of mixing of the system have been predicted at each of the experimental temperatures and ionic strengths. The solubility data at 25°C are also interpreted. 相似文献
76.
B. Sourd P. André J. Aubreton M.-F. Elchinger 《Plasma Chemistry and Plasma Processing》2007,27(2):225-240
In this paper, the calculated values of the viscosity and thermal conductivity of nitrogen plasma are presented taking into
account five (e, N, N+, N2 and N2+) or eight (e, N(4S), N(2P), N(2D), N(R), N+, N2 and N2+) species. The calculations are based on the supposition that the temperature dependent probability of occupation of the states
is given by the Boltzmann factor. The domain for which the calculations are performed, is for p = 1 and 10 atm in the temperature range from 5,000 K to 15,000 K. Classical collision integrals are used in calculating the
transport coefficients and we have introduced new averaged collision integrals where the weight associated at each interacting
species pair is the probable collision frequency. The influence of the collision integral values and energy transfer between
two different species is studied. These results are compared which those of published theoretical studies. 相似文献
77.
Summary The reversed-flow method for measurement of gas diffusion coefficients in binary mixtures is now extended to simultaneous determination of effective diffusion coefficients for each substance in a multicomponent gas mixture. The method is applied to six ternary mixtures, each consisting of two gaseous hydrocarbons and H2, He or N2. The results are in agreement with a limiting case of the Stefan-Maxwell equations. 相似文献
78.
The enthalpies of dilution of l-cystine in solutions of two strong alkalis and one strong acid have been determined by isothermal flow-mix calorimetry at the temperatures 298.15 K, 303.15 K, 308.15 K, 313.15 K and 318.15 K. Equations of apparent enthalpies of dilution have been obtained from the experimental data in terms of the improved McMillan-Mayer theory. Enthalpic interaction coefficients, h2, h3, and h4, are obtained and the values of pair-wise enthalpic interaction coefficient, h2, discussed in the light of solute-solute and solute-solvent interactions. 相似文献
79.
Behaviour of organic pollutants in paper and board samples intended to be in contact with food 总被引:1,自引:0,他引:1
This paper deals with the study of volatile compounds present in a set of three paper and board (P&B) samples of different composition, surface treatment, grammage and thickness. The volatile compounds released by the packaging material (P&B) can be trapped on the food and may then affect the safety and health of consumers. To evaluate if the recycled P&B could be used as food packaging material, adsorption studies have been performed with a selection of chemical substances. The adsorption isotherms are provided. Partition coefficients between paper and air have been calculated for a series of volatile compounds used as model compounds to represent different families of contaminants commonly present in P&B. Values from 4 to 3243 were obtained at different temperatures. The analysis of volatile compounds have been carried out by automatic headspace coupled on-line with GC/MS in SIM mode. The results obtained are shown and discussed. 相似文献
80.
Summary Mutual diffusion coefficients of two gases A and B can be determined in an empty gas chromatographic column by letting component B enter at an intermediate position of the column and continuously flow through a part only of it, as a carrier gas. The other component A is injected in a small amount instantaneously at the closed end of the column with the detector placed at the other end. By repeatedly stopping and then restoring after a short time the flow of B, narrow extra peaks are produced on the chromatographic elution curve, owing to diffusion of A into B. An equation is derived giving the area under the curve of each stop-peak as a function of time of the corresponding stop. Plotting the experimental data according to this equation permits the determination of the diffusion coefficient of A into B. Some results obtained by this method show negligible variations with changes in the experimental parameters. 相似文献