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51.
In this paper, we derive uniqueness and stability results for surface tensors. Further, we develop two algorithms that reconstruct shape of n-dimensional convex bodies. One algorithm requires knowledge of a finite number of surface tensors, whereas the other algorithm is based on noisy measurements of a finite number of harmonic intrinsic volumes. The derived stability results ensure consistency of the two algorithms. Examples that illustrate the feasibility of the algorithms are presented. 相似文献
52.
Thixotropic materials are widely used in a variety of industrial applications. The constitutive relations to describe these materials are based on one-dimensional experiments in which the material is subjected to a shear motion and there is no unique methodology to obtain proper three-dimensional models. The path towards generalization to a three-dimensional framework is invariably carried out in a ad hoc manner. Here we propose a three-dimensional model that stems from a general thermodynamic framework that has proved to be quite robust in the development of constitutive relations, namely the application of the second law of thermodynamics together with the maximization of the entropy production. This leads to a constitutive equation that has the same form of a generalized Upper Convected Maxwell equation, if we require that changes of microstructure due to the deformation of each Maxwell element that comprises the model are reversible. Changes in microstructure are governed by a potential that is a measure of the difference between the current structure and the equilibrium structure associated with it. The equilibrium structure associated with the current structure is determined by the current value of stress, considered the main break up agent. We assume that the state of equilibrium would be achieved in a Motion With Constant Stress History, starting from the current stress state, until a steady state where the kinematics is not changing. 相似文献
53.
Globular proteins exhibit dielectrophoresis (DEP) responses in experiments where the applied field gradient factor ∇E2 appears far too small, according to standard DEP theory, to overcome dispersive forces associated with the thermal energy kT of disorder. To address this a DEP force equation is proposed that replaces a previous empirical relationship between the macroscopic and microscopic forms of the Clausius–Mossotti factor. This equation relates the DEP response of a protein directly to the dielectric increment δε+ and decrement δε− that characterize its β-dispersion at radio frequencies, and also indirectly to its intrinsic dipole moment by way of providing a measure of the protein's effective volume. A parameter Γpw, taken as a measure of cross-correlated dipole interactions between the protein and its water molecules of hydration, is included in this equation. For 9 of the 12 proteins, for which an evaluation can presently be made, Γpw has a value of ≈4600 ± 120. These conclusions follow an analysis of the failure of macroscopic dielectric mixture (effective medium) theories to predict the dielectric properties of solvated proteins. The implication of a polarizability greatly exceeding the intrinsic value for a protein might reflect the formation of relaxor ferroelectric nanodomains in its hydration shell. 相似文献
54.
A microscopic model for calculating the optical response of incommensurately modulated phases in insulating crystals is presented. The dominant contribution to the dielectric permittivity tensor is shown to originate from the lowest-index reciprocal lattice vectors, thus proving the validity of the mesoscopic approach developed in several earlier studies. The expression for the mesoscopic Fourier component of the dielectric tensor is obtained. These results may be useful in relation to the controversial problem of the optical activity observed in the incommensurate phases of some A2BX4 family crystals. 相似文献
55.
Marzena Z. Kastyak-Ibrahim Domenico L. Di Curzio Richard Buist Sheryl L. Herrera Benedict C. Albensi Marc R. Del Bigio Melanie Martin 《Magnetic resonance imaging》2013
Alzheimer's disease (AD) is a progressive neurodegenerative disorder that is the most common cause of dementia in aging populations. Although senile plaques and neurofibrillary tangles are well-established hallmarks of AD, changes in cerebral white matter correlate with cognitive decline and may increase the risk of the development of dementia. We used the triple transgenic (3xTg)-AD mouse model of AD, previously used to show that white matter changes precede plaque formation, to test the hypothesis that MRI detectable changes occur in the corpus callosum, external capsule and the fornix. T2-weighted and diffusion tensor magnetic resonance imaging and histological stains were employed to assess white matter in older (11–17 months) 3xTg-AD mice and controls. We found no statistically significant changes in white matter between 3xTg-AD mice and controls, despite well-developed neurofibrillary tangles and beta amyloid immunoreactive plaques. Myelin staining was normal in affected mice. These data suggest that the 3xTg-AD mouse model does not develop MRI detectable white matter changes at the ages we examined. 相似文献
56.
Sergey S. Golotvin Rostislav Pol Ryan R. Sasaki Asya Nikitina Philip Keyes 《Magnetic resonance in chemistry : MRC》2012,50(6):429-435
Automated structure verification using 1H NMR data or a combination of 1H and heteronuclear single‐quantum correlation (HSQC) data is gaining more interest as a routine application for qualitative evaluation of large compound libraries produced by synthetic chemistry. The goal of this automated software method is to identify a manageable subset of compounds and data that require human review. In practice, the automated method will flag structure and data combinations that exhibit some inconsistency (i.e. strange chemical shifts, conflicts in multiplicity, or overestimated and underestimated integration values) and validate those that appear consistent. One drawback of this approach is that no automated system can guarantee that all passing structures are indeed correct structures. The major reason for this is that approaches using only 1H or even 1H and HSQC spectra often do not provide sufficient information to properly distinguish between similar structures. Therefore, current implementations of automated structure verification systems allow, in principle, false positive results. Presented in this work is a method that greatly reduces the probability of an automated validation system passing incorrect structures (i.e. false positives). This novel method was applied to automatically validate 127 non‐proprietary compounds from several commercial sources. Presented also is the impact of this approach on false positive and false negative results. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
57.
In this paper, we study conharmonic curvature tensor in Kenmotsu manifolds with respect to semi-symmetric metric connection and also characterize conharmonically flat, conharmonically semi-symmetric and φ-conharmonically flat Kenmotsu manifolds with respect to semi-symmetric metric connection. 相似文献
58.
Zourab Brodzeli Andrew Michie Qi Guo Evgeny P. Pozhidaev Vladimir Chigrinov 《Liquid crystals》2013,40(10):1427-1435
We present a detailed theoretical and experimental study of the reflectance response of a deformed-helix ferroelectric (DHF) liquid crystal (LC) cell to an applied voltage under cross-polarisers. Using a model based on the effective dielectric tensor approximation, we derive simple analytical formulas to design a LC cell with maximum modulation depth and optimal linearity of the electro-optical response intensity versus the electric field. Our experimental results show that the cell works at frequencies up to 10 kHz and exhibits excellent linearity, with a total harmonic distortion as low as ?70 dB. These findings suggest that DHF-LCs can be exploited to develop simple and accurate optical sensors. 相似文献
59.
This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid. 相似文献
60.
Sabine Kopec Emilio Martínez-Núñez Juan Soto Daniel Peláez 《International journal of quantum chemistry》2019,119(21):e26008
We present a generalization of the transition state search using chemical dynamics simulations (TSSCDS) methodology (discussed in a previous study) which allows the topographical characterization of intermolecular potential energy surfaces (IPES) for non-covalently bound complexes (vdW-TSSCDS). Starting from a single random input geometry, we show that vdW-TSSCDS is able to globally and automatically locate stationary points of an IPES, even in limiting cases such as extremely flat regions or nontrivial topologies (eg, bifurcation points). The basic idea is the expression of the connectivity matrix in block structure, where diagonal blocks correspond to the isolated fragments and off-diagonal blocks provide the intermolecular connectivity. To this end, we introduce a new definition of bound or not, in a non-covalent sense, utilizing an extra set of van der Waals distances, which encompasses all kinds of non-covalent distances. To discuss the use of the vdW-TSSCDS method, we present a series of 2-body van der Waals systems, namely, Ar-Benzene (3D), N2-Benzene (6D) and H2O-Benzene (9D). Finally, we further illustrate its capabilities by presenting some applications for n-body problems (n > 2), (H2O)2-Benzene (12D) and (H2O)3-Benzene (21D), as well as to a reactive, fully-flexible, system (Benzene-NO2)+ (39D) in which the simultaneous breaking/formation of both covalent and non-covalent interactions takes place. 相似文献