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941.
JOANNA RESZKO-ZYGMUNT ANDRZEJ PATRYKIEJEW STEFAN SOKOŁOWSKI ZOFIA SOKOŁOWSKA 《Molecular physics》2013,111(12):1905-1910
The Born-Green-Yvon equation with smoothed density approximation is used to calculate the liquid-liquid density profiles of a symmetric Lennard-Jones fluid in a hard sphere disordered matrix. The phase diagrams are evaluated for model systems characterized by different matrix densities and compared with the results of theoretical predictions and the Monte Carlo simulations of Gordon, P. A., and Glandt, E. D., 1996, J. chem. Phys., 105, 4257. It was found that increasing the matrix packing fraction reduces the magnitude of the miscibility gap and smooths the density profiles between two coexisting phases. 相似文献
942.
Canonical ensemble molecular dynamics is used to investigate the formation of small crystallites in slit-like pores with crystalline walls of (100) fcc symmetry. We study the influence of the pore width and the energetic parameters of the fluid particle-pore wall potential on the structure of the frozen droplets. We analyse the density profiles, in-plane radial distribution functions, in-plane diffusion coefficients, the distributions of Voronoi polygons, as well as the snapshots of consecutive configurations. 相似文献
943.
Using density functional theory developed by Rosefeld, a model polydisperse fluid has been studied in contact with a membrane permeable to some components of the fluid. Calculations were carried out for three kinds of polydisperse fluid, each characterized by a different distribution of particle sizes. The structure of fluid has been evaluated on both sides of the membrane, plus the distribution of the particles in bulk fluid and in the surface layers. The adsorption and osmotic pressure in the system have been calculated. 相似文献
944.
JOANNA RESZKO-ZYGMUNT WOJCIECH RŻYSKO STEFAN SOKOŁOWSKI ZOFIA SOKOŁOWSKA 《Molecular physics》2013,111(18):1589-1594
A density functional approach is used to study the adsorption and phase behaviour of a Lennard-Jones (LJ) fluid in slit-like pores with energetically heterogeneous walls, investigating how the randomly varying part of the fluid-solid potential imposed on a periodic ‘back-ground’ potential modifies the phase behaviour of the confined fluid. Non-local density functional theory is employed to describe the system. To study the system with a random external field, the method used is based on investigations of several replicas of the system and on averaging the final thermodynamic results over the replicas. 相似文献
945.
We review applications of the superposition model (SPM) in EMR area, which enables semi-empirical modeling of zero-field splitting (ZFS) parameters (ZFSPs) for transition ions in crystals by separation of geometrical and physical information. Nomenclature used for ZFS and crystal field (CF) Hamiltonians is presented to expose common framework underlying two independent implementations: SPM/ZFS and SPM/CF, which require distinct model parameters. SPM/ZFSP applications in EMR area for S-state 3d5 (4f7) ions and 3dN ions with orbital singlet ground state are reviewed. SPM/ZFS methodology for MLn complexes [central metal (M) ion surrounded by n ligands (L)] with specific symmetry is presented. SPM-related computer packages combined with other methods, role of axis systems in SPM analysis, and structural models for several ion-host systems, are discussed. Extensive survey of SPM/ZFS applications is provided to elucidate usefulness of SPM modeling for interpretation of ZFSPs. This review is geared for EMR practitioners interested in practical utilization of SPM/ZFS (or SPM/CFP) analysis. Database of SPM/ZFS references is compiled for studies of single molecule magnets and single ion magnets based on transition ions. Due to its comprehensiveness, suitable sets of model parameters required for practical utilization SPM/ZFS may be easily located using source references as pointers. 相似文献
946.
947.
This study was aimed at determining the effect of high pressures in the range of 100–1000 MPa/15 min, applied in 100 MPa increments, on the coagulating and proteolytic activity of commercial coagulants produced with genetic engineering methods: Maxiren, Chymogen, Chymax and of a natural rennin preparation, Hala. The coagulating activity of Hala preparation differed compared with the other preparations, due to greater resistance to high pressures, especially in the range of 500–600 MPa. The preparations produced with genetic engineering methods lost their capability for milk protein coagulation by 500 MPa. Pressurization at 200 MPa contributed to their reduced capability for casein macroproteolysis. In contrast, an increase in Chymax, Chymogen, Maxiren and Hala preparations’ hydrolytic capability for the macroproteolysis of isoelectric casein was observed upon pressure treatment at 100 and 400 MPa and for microproteolysis after pressure treatment at 200 MPa. Storage (48 h/5°C) of the pressurized preparations had an insignificant effect on their coagulating and proteolytic activities. 相似文献
948.
Monika Joanna Piotrowska Marek Bodnar Jan Poleszczuk Urszula Foryś 《Nonlinear Analysis: Real World Applications》2013,14(3):1601-1620
In the paper we considered a model of immune reaction against malignant glioma. The model proposed by Kronik et al. (Cancer Immunol. Immunother., 2008) describes simplified interactions between tumour cells and five components of the immune system. We studied the effects of uncertainties of the parameters values to the system behaviour. We showed that the tumour growth rate is one of the most important parameters only in case of fast growing tumours, that is for GBM in our case.On the basis of the performed sensitivity analysis we proposed a reduced model in which the role of time delays in loops appearing in the described interactions is considered. The proposed model includes only two main components of the reaction, that is tumour cells and cytotoxic T-lymphocytes. It occurs that although the reduced system is described by several non-linear terms with three time delays, its dynamics is simple and time delays have hardly any influence on it.Both considered models confirmed that the non-linearities present in interactions between tumour cells and CTLs play a major role in the system dynamics, while other components or delays can be taken into account as supplementary elements only. 相似文献
949.
Jan L. Cieśliński 《Journal of Difference Equations and Applications》2013,19(11):1673-1694
We discuss the exact discretization of the classical harmonic oscillator equation (including the inhomogeneous case and multidimensional generalizations) with a special stress on the energy integral. We present and suggest some numerical applications. 相似文献
950.
Albrecht Ł Dickmeiss G Cruz Acosta F Rodríguez-Escrich C Davis RL Jørgensen KA 《Journal of the American Chemical Society》2012,134(5):2543-2546
A new concept in organocatalysis allowing for the construction of cyclobutanes with four contiguous stereocenters with complete diastereo- and enantiomeric control by a formal [2 + 2]-cycloaddition is presented. The concept is based on simultaneous dual activation of α,β-unsaturated aldehydes and nitroolefins by amino- and hydrogen-bonding catalysis, respectively. A new bifunctional squaramide-based aminocatalyst has been designed and synthesized in order to enable such an activation strategy. The potential and scope of the reaction are demonstrated, and computational studies which account for the stereochemical outcome are presented. 相似文献