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排序方式: 共有411条查询结果,搜索用时 359 毫秒
1.
2.
J. Łukasik G. Auger M. L. Begemann-Blaich N. Bellaize R. Bittiger F. Bocage B. Borderie R. Bougault B. Bouriquet J. L. Charvet A. Chbihi R. Dayras D. Durand J. D. Frankland E. Galichet D. Gourio D. Guinet S. Hudan P. Lautesse F. Lavaud A. Le Fèvre R. Legrain O. Lopez U. Lynen W. F. J. Müller L. Nalpas H. Orth E. Plagnol E. Rosato A. Saija C. Schwarz C. Sfienti B. Tamain W. Trautmann A. Trzciński K. Turzó E. Vient M. Vigilante C. Volant B. Zwiegliński 《Acta Physica Hungarica A》2006,25(2-4):229-239
Directed and elliptic flow for the 197Au+197Au system at incident energies between 40 and 150 MeV per nucleon has been measured using the INDRA 4π multi-detector. For semi-central collisions, the excitation function of elliptic flow shows a transition from in-plane to out-of-plane emission at around 100 MeV per nucleon. The directed flow changes sign at a bombarding energy between 50 and 60 MeV per nucleon and remains negative at lower energies. Molecular dynamics calculations (CHIMERA) indicate sensitivity of the global squeeze-out transition on the σ NN and demonstrate the importance of angular momentum conservation in transport codes at low energies. 相似文献
3.
We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behaviors of the two potentials for vanishing interparticle distances, their thermodynamic properties are similar in a range of densities and temperatures, being ruled by the competition between the body-centered-cubic (bcc) and face-centered-cubic (fcc) crystalline structures and the fluid phase. We confirm the existence of a reentrant bcc phase in the phase diagram of the Gaussian-core model, just above the triple point. We also trace the bcc-fcc coexistence line of the inverse-power-law model as a function of the power exponent n and relate the common features in the phase diagrams of such systems to the softness degree of the interaction. 相似文献
4.
Visintin RF Lapasin R Vignati E D'Antona P Lockhart TP 《Langmuir : the ACS journal of surfaces and colloids》2005,21(14):6240-6249
A waxy crude oil which gels below a threshold temperature has been investigated under static and dynamic conditions, using a combination of rheological methods, optical microscopy, and DSC. Particular attention is given in this work to the influence of the mechanical history on gel strength and to describing the time-dependent rheological behavior. The gels display a strong dependence of the yield stress and moduli on the shear history, cooling rate, and stress loading rate. Of particular interest is the partial recovery of the gel structure after application of small stress or strain (much smaller than the critical values needed for flow onset) during cooling, which can be used to reduce the ultimate strength of the crude oil gel formed below the pour point. A second focus of this study is to further develop the physical interpretation of the mechanism by which wax crystallization produces gelation. Gelation of the waxy crude oil studied is suggested to be the result of the association between wax crystals, which produces an extended network structure, and it is shown that the system displays features common to attractive colloidal gels, for one of which, fumed silica (Aerosil 200) in paraffin oil, rheological data are reported. The colloidal gel model provides a simple and economical basis for explaining the response of the gelled oil to various mechanical perturbations and constitutes a fruitful basis from which to develop technologies for controlling the gelation phenomenon, as suggested by the rheological results reported. 相似文献
5.
P. Vitarelli S. Cavallaro R. Ottaná L. M. Saija N. Giordano 《Reaction Kinetics and Catalysis Letters》1984,25(1-2):79-82
The isomerization-disproportionation of m-xylene has been investigated over a series of dealuminated mordenites characterized by Si/Al ratios varying from 5 to 15. Catalytic activity increases with the Si/Al ratio and correspondingly also the products of disproportionation. This behavior is interpreted in terms of increasing acid strength leading to a higher activity and selectivity to disproportionation through a common mechanism which involves both a parallel and a consecutive route.
- - , Si/Al, 5 15. Si/Al, . , , , , .相似文献
6.
Antonino Arcoria Emanuele Maccarone Gaetano A. Tomaselli Rosario Calí Salvatore Currieri 《Journal of heterocyclic chemistry》1975,12(2):333-335
The second order rate constants k2 and the activation parameters for the reaction of 2-thiophenesulfonyl chloride with aniline together with solution enthalpies of the reactants have been measured in methanol, ethanol, 2-propanol, acetonitrile and acetone. The reaction rates are slower in dipolar aprotic solvents than in protic ones due to a remarkable activation negative entropy. The rate constants k2 are correlated with empirical solvent polarity parameters. The data seem in accord with a SAN reaction mechanism. 相似文献
7.
Mattia Falconi Ruggero Gallimbeni Emanuele Paci 《Journal of computer-aided molecular design》1996,10(5):490-498
Summary Molecular dynamics (MD) simulations of 100 ps have been carried out to study the active-site behaviour of the Cu,Zn superoxide dismutase dimer (SOD) in water. The active site of each subunit was monitored during the whole simulation by calculating the distances between functional residues and the catalytic copper. The results indicate that charge orientation is maintained at each active site but the solvent accessibility varies. Analysis of the MD simulation, carried out by using the atomic displacement covariance matrix, has shown a different intra-subunit correlation pattern for the two monomers and the presence of inter-subunit correlations. The MD simulation presented here indicates an asymmetry in the two active sites and different dynamic behaviour of the two SOD subunits. 相似文献
8.
Emanuele Galligani 《Numerical Algorithms》1993,5(11):549-555
Givenn pairwise distinct and arbitrarily spaced pointsP
i in a domainD of thex–y plane andn real numbersf
i, consider the problem of computing a bivariate functionf(x, y) of classC
1 inD whose values inP
i are exactlyf
i,i=1,,n, and whose first or second order partial derivatives satisfy appropriate equality and inequality constraints on a given set ofp pointsQ
l inD.In this paper we present a method for solving the above problem, which is designed for extremely large data sets. A step of this method requires the solution of a large scale quadratic programming (QP) problem.The main purpose of this work is to analyse an iterative method for determining the solution of this QP problem: such a method is very efficient and well suited for parallel implementation on a multiprocessor system.Work supported by MURST Project of Computational Mathematics, Italy. 相似文献
9.
Emanuela Emanuele Dimitra Markovitsi Philippe Millié Krystyna Zakrzewska 《Chemphyschem》2005,6(7):1387-1392
The singlet excited states of the model DNA duplex (dA)10.(dT)10 are studied. Calculations are performed in the exciton theory framework. Molecular dynamics calculations provide the duplex geometry. The dipolar coupling is determined using atomic transition charges. The monomer transition energies are simulated by Gaussian functions resembling the absorption bands of nucleosides in aqueous solutions. Most of the excited states are found to be delocalized over at least two bases and result from the mixing of different monomer states. Their properties are only weakly affected by conformational changes of the double helix. On average, the highest oscillator strength is carried by the upper eigenstates. The duplex absorption spectra are shifted a few nanometers to higher energies with respect to the spectra of noninteracting monomers. The states with larger spatial extent are located close to the maximum of the absorption spectrum. 相似文献
10.
Bigoli F Deplano P Mercuri ML Pellinghelli MA Pilia L Pintus G Serpe A Trogu EF 《Inorganic chemistry》2002,41(20):5241-5248
New [M(R(2)pipdt)(2)](BF(4))(2) salts [R(2)pipdt = N,N'-dialkyl-piperazine-2,3-dithione; M = Pd(II), R = Me and M = Pt(II), R = Me, Et, Pr(i)] bearing redox-active cationic dithiolene complexes have been prepared and characterized. These cations react with the redox-active [M(mnt)(2)](2-) [M = Pd(II), Pt(II); mnt = maleonitrile-2,3-dithiolate] anionic dithiolenes to form salts describable as ion pair charge-transfer complexes. X-ray crystallographic studies have shown that [M(Me(2)pipdt)(2)][M(mnt)(2)] complexes, with M = Pd(II) and Pt(II), are isomorphous. Crystal data of the Pt salt (3a): triclinic, Ponemacr; (No. 2); Z = 1; T = 293(2) K; a = 6.784(7) A, b = 8.460(6) A, c = 13.510(5) A, alpha = 100.63(2) degrees, beta = 104.04(2) degrees, gamma = 96.90(2) degrees; R1 = 0.0691 [wR2 = 0.2187 (all data)]. Structural data show that approximately square-planar [Pt(Me(2)pipdt)(2)] dications and regular square-planar [Pt(mnt)(2)] dianions form an infinite anion-cation one-dimensional stack along axis a with a Pt...Pt a/2 distance of 3.392 A and a Pt...Pt...Pt angle of 180 degrees. Anions and cations arrange themselves face-to-face so as to take on a staggered arrangement. These salts exhibit strong absorptions in the visible-near-infrared region assigned to ion pair charge-transfer transitions. A relation between the optical and thermal electron transfer in the solid state is obtained using a "Marcus-Hush model", and a solid-state electrical conductivity in agreement with expectations is observed. Vibrational spectroscopy is in agreement with the existence of charge-transfer interactions between the cationic and anionic components of the salts. 相似文献