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121.
We use a driving field, of the type first suggested by Evans, to generate a steady heat current in the simplest possible system, a two-dimensional periodic fluid of three hard disks. Hard-disk motion equations can be conveniently derived from repulsive constant-force or linear-force potentials by considering the infinitely repulsive limit of these potentials. We show that the isoenergetic and isokinetic forms of the nonequilibrium equations of motion generate steady-state heat conductivities differing by terms of order 1/N, whereN is the number of particles. The resulting conductivities appear to vary as the logarithm of the driving field strength. Even at low fields, the three-body periodic-system results lie well below Enskog's infinite-system prediction. 相似文献
122.
Christo I. Ivanov Nikolai Tyutyulkov Gottfried Olbrich H. Barentzen Oscar E. Polansky 《Theoretical chemistry accounts》1988,73(1):27-42
Utilizing an extended Hubbard-type Hamiltonian which incorporates both nearest-neighbour Coulomb repulsion and exchange interactions, we have studied the energy dispersion of the lowest elementary excitation from the ferromagnetically aligned state of quasi one-dimensional alternant hydrocarbon networks. It was found that the main effect of the long range Coulomb interaction may be thought of as a renormalization (screening) of the on-site Hubbard integral. This implies an enhancement of the kinetic exchange term and impairs the stability of the ferromagnetic state towards single spin inversions. However, for physically relevant values of the parameters entering the model Hamiltonian, the collective spin excitation represents a magnon, whose energy band lies above the reference value pertaining to the magnetically saturated configuration.Dedicated to Prof. Dr. Adolf Neckel on the occasion of his 60th birthday 相似文献
123.
气相色谱仪检定结果的不确定度评定 总被引:2,自引:0,他引:2
气相色谱仪检定结果的不确定度主要来源于流速稳定性、柱箱温度稳定性、基线噪声、定量重复性和标准物质进样量的不确定度。以TCD检测器为例进行分析,对气相色谱仪检定结果的不确定度进行评定,相对扩展不确定度为5%。 相似文献
124.
125.
Summary In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided together with an example of an instance using the similarity to camphor and menthol as objectives. The methodology of the experiments is defined and the workflow is applied to designing novel molecules for two physical property datasets: mean molecular polarisability and aqueous solubility. This paper concludes with a discussion of the characteristics of this method. 相似文献
126.
We present a unified approach for linear and nonlinear sensitivity analysis for models of reaction kinetics that are stated in terms of systems of ordinary differential equations (ODEs). The approach is based on the reformulation of the ODE problem as a density transport problem described by a Fokker-Planck equation. The resulting multidimensional partial differential equation is herein solved by extending the TRAIL algorithm originally introduced by Horenko and Weiser in the context of molecular dynamics (J. Comp. Chem. 2003, 24, 1921) and discussed it in comparison with Monte Carlo techniques. The extended TRAIL approach is fully adaptive and easily allows to study the influence of nonlinear dynamical effects. We illustrate the scheme in application to an enzyme-substrate model problem for sensitivity analysis w.r.t. to initial concentrations and parameter values. 相似文献
127.
粘度国家基准装置测量结果的不确定度 总被引:1,自引:1,他引:1
分析粘度国家基准装置测量结果不确定度的来源并进行评定。影响粘度国家基准装置测量不确定度的主要因素有温度、时间、表面张力、空气浮力以及动能修正等。根据2002年粘度国家基准量值复测的结果,以及改造后新基准装置和辅助设备的状态,计算得粘度国家基准装测量结果的扩展不确定度为0.038%-0.4%。 相似文献
128.
The bulk crystal of LiSrBO3 (8.39 g) with a size of 21mm×20mm×15mm was grown by high temperature solution growth method. The relationship between growth habit and crystal structure was discussed. The transmission spectrum shows an UV absorption edge at about 300 nm. The melting temperature of this crystal was determined to be 942 ℃ by DTA-TG measurement. The band structure of the LiSrBO3 crystal was studied by means of the first principle method. An indirect band gap was found to be about 4.0 eV,and a low dielectric constant was estimated to be about 1.9 in terms of theoretical results. 相似文献
129.
Žydrė Šaltienė Natalija Jatulienė Mudis Šalkauskas Daiva Brukštienė Asta Ruzgytė Aušra Tarasevičiūtė Julius Kalibatas 《Accreditation and quality assurance》2005,10(8):444-451
The estimation scheme of uncertainty of determination of 1-hydroxypyrene (1-OHP) in urine was developed analysing the main
stages of the analytical procedure: (1) preparation of 1-OHP standards, (2) creation of the calibration curve for the high
performance liquid chromatography (HPLC) analysis method with the evaluation of recovery, (3) measuring procedure of aliquot
of urine, (4) adjusting the pH of aliquot and hydrolysis with enzyme, (5) solid phase extraction, (6) concentration of the
extract, (7) injection of the extract to chromatograph and analysing by the HPLC method, (8) calculation of 1-OHP mass from
the calibration curve, (9) calculation of 1-OHP concentration in urine. The evaluation of the uncertainty is based on quantification
of individual components. Combined uncertainty was calculated using the law of propagation of uncertainties according to the
EURACHEM/CITAC guidelines. Level dependence of the uncertainty arises from the calibration curve.
The limits of detection and quantification were found to be equal to 0.03 and 0.1 ng/mL, respectively. The calculated expanded
level-dependent uncertainty covers 47–27–25% within the concentration range 0.03–0.1–0.4 ng/mL with the materials and equipment
used. These parameters could easily be recalculated according to the proposed scheme if there are some changes in the analysis
procedure. 相似文献
130.
An estimate of error in an approximate wave function for a stationary state is put forward that does not require any information about the exact state. The measure is sensitive and direct. Parameters embedded in a trial wave function can be varied to minimize this error as well, leading to a variational principle. Such a scheme works nicely for bound states and the more so for Siegert states, for which the standard energy minimization principle does not apply. Pilot calculations on the anharmonic oscillator system and the radial Stark effect in the hydrogen atom reveal the worth of the endeavor. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 相似文献