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31.
We investigate the thermal conductivity of single-wall carbon nanotubes (SWCNT) either isolated or in contact with external media by using equilibrium molecular dynamics and the Boltzmann transport equation. We show that, contrary to existing controversies, both methods yield a finite value of the thermal conductivity for infinitely long tubes, as opposed to the case of 1D, momentum-conserving systems. Acoustic and flexure modes with mean free paths of the order of a few microns are identified as major contributors to the high value of SWCNT conductivity. We also find that the interaction with an external medium may substantially decrease the lifetime of the low-frequency vibrations, reducing the thermal conductivity by up to 2 orders of magnitude. 相似文献
32.
Davide Toniolo Aurélien R. Willauer Dr. Julie Andrez Yan Yang Dr. Rosario Scopelliti Prof. Laurent Maron Prof. Marinella Mazzanti 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(33):7831-7834
The activation of CS2 is of interest in a broad range of fields and, more particularly, in the context of creating new C−C bonds. The reaction of the dinuclear ytterbium(II) complex [Yb2L4], 1 , [L=(OtBu)3SiO−] with carbon disulfide led to the isolation of unprecedented reduction products. In particular, the crystallographic characterization of complex [Yb2L4(μ-C2S2)], 2 , provided the first example of an acetylenedithiolate ligand formed from metal reduction of CS2. Computational studies indicated that this unprecedented reactivity can be ascribed to the unusual binding mode of CS22− in the isolated “key intermediate” [Yb2L4(μ-CS2)], 3 , which results from the dinuclear nature of 1 . 相似文献
33.
Prof. Volker L. Deringer Prof. Chris J. Pickard Prof. Davide M. Proserpio 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(37):16014-16019
The discovery of materials is increasingly guided by quantum-mechanical crystal-structure prediction, but the structural complexity in bulk and nanoscale materials remains a bottleneck. Here we demonstrate how data-driven approaches can vastly accelerate the search for complex structures, combining a machine-learning (ML) model for the potential-energy surface with efficient, fragment-based searching. We use the characteristic building units observed in Hittorf's and fibrous phosphorus to seed stochastic (“random”) structure searches over hundreds of thousands of runs. Our study identifies a family of hierarchically structured allotropes based on a P8 cage as principal building unit, including one-dimensional (1D) single and double helix structures, nanowires, and two-dimensional (2D) phosphorene allotropes with square-lattice and kagome topologies. These findings yield new insight into the intriguingly diverse structural chemistry of phosphorus, and they provide an example for how ML methods may, in the long run, be expected to accelerate the discovery of hierarchical nanostructures. 相似文献
34.
Alberta Terzi Nunzia Gallo Simona Bettini Teresa Sibillano Davide Altamura Marta Madaghiele Liberato De Caro Ludovico Valli Luca Salvatore Alessandro Sannino Cinzia Giannini 《Macromolecular bioscience》2020,20(5)
Collagen represents one of the most widely used biomaterial for scaffolds fabrication in tissue engineering as it represents the mechanical support of natural tissues. It also provides physical scaffolding for cells and it influences their attachment, growth, and tissue regeneration. Among all fibrillary collagens, type I is considered one of the gold standard for scaffolds fabrication, thanks to its high biocompatibility, biodegradability, and hemostatic properties. It can be extracted by chemical and enzymatic protocols from several collagen‐rich tissues, such as tendon and skin, of different animal species. Both the extraction processes and the manufacturing protocols for scaffolds fabrication provide structural and mechanical changes that can be tuned in order to deeply impact the properties of the final biomaterial. The aim of this review is to discuss the role of X‐rays to study structural changes of type I collagen from fresh collagen‐rich tissues (bovine, equine, fish) to the final scaffolds, with the aim to screen across available collagen sources and scaffolds fabrication protocols to be used in tissue regeneration. 相似文献
35.
We consider an elliptic operator of second order with Dirichlet boundary
conditions in a cylindrical domain. We show that a suitable interpretation of this
operator in a certain space of continuous functions vanishing on the boundary is
the infinitesimal generator of an analytic semigroup in the space of continuous
functions. We prove several inclusions of the domain of the infinitesimal generator
and of the real interpolation spaces between this domain and the basic space of
continuous functions. 相似文献
36.
Davide Addona 《Semigroup Forum》2013,87(3):509-536
We consider the nonautonomous Ornstein-Uhlenbeck operator in some weighted spaces of continuous functions in $\mathbb{R}^{N}$ . We prove sharp uniform estimates for the spatial derivatives of the associated evolution operator P s,t , which we use to prove optimal Schauder estimates for the solution to some nonhomogeneous parabolic Cauchy problems associated with the Ornstein-Uhlenbeck operator. We also prove that, for any t>s, the evolution operator P s,t is compact in the previous weighted spaces. 相似文献
37.
38.
In this paper, we perform an analytical and numerical study of the extreme values of specific observables of dynamical systems possessing an invariant singular measure. Such observables are expressed as functions of the distance of the orbit of initial conditions with respect to a given point of the attractor. Using the block maxima approach, we show that the extremes are distributed according to the generalised extreme value distribution, where the parameters can be written as functions of the information dimension of the attractor. The numerical analysis is performed on a few low dimensional maps. For the Cantor ternary set and the Sierpinskij triangle, which can be constructed as iterated function systems, the inferred parameters show a very good agreement with the theoretical values. For strange attractors like those corresponding to the Lozi and He?non maps, a slower convergence to the generalised extreme value distribution is observed. Nevertheless, the results are in good statistical agreement with the theoretical estimates. It is apparent that the analysis of extremes allows for capturing fundamental information of the geometrical structure of the attractor of the underlying dynamical system, the basic reason being that the chosen observables act as magnifying glass in the neighborhood of the point from which the distance is computed. 相似文献
39.
Aromatic nitroderivatives are compounds of considerable environmental concern, because some of them are phytotoxic (especially the nitrophenols, and particularly 2,4-dinitrophenol), others are mutagenic and potentially carcinogenic (e.g., the nitroderivatives of polycyclic aromatic hydrocarbons, such as 1-nitropyrene), and all of them absorb sunlight as components of the brown carbon. The latter has the potential to affect the climatic feedback of atmospheric aerosols. Most nitroderivatives are secondarily formed in the environment and, among their possible formation processes, photonitration upon irradiation of nitrate or nitrite is an important pathway that has periodically gained considerable attention. However, photonitration triggered by nitrate and nitrite is a very complex process, because the two ionic species under irradiation produce a wide range of nitrating agents (such as •NO2, HNO2, HOONO, and H2OONO+), which are affected by pH and the presence of organic compounds and, in turn, deeply affect the nitration of aromatic precursors. Moreover, aromatic substrates can highly differ in their reactivity towards the various photogenerated species, thereby providing different behaviours towards photonitration. Despite the high complexity, it is possible to rationalise the different photonitration pathways in a coherent framework. In this context, this review paper has the goal of providing the reader with a guide on what to expect from the photonitration process under different conditions, how to study it, and how to determine which pathway(s) are prevailing in the formation of the observed nitroderivatives. 相似文献
40.
Jiawang Zhou Ljiljana Stojanovi Andrey A. Berezin Tommaso Battisti Abigail Gill Benson M. Kariuki Davide Bonifazi Rachel Crespo-Otero Michael R. Wasielewski Yi-Lin Wu 《Chemical science》2021,12(2):767
Development of purely organic materials displaying room-temperature phosphorescence (RTP) will expand the toolbox of inorganic phosphors for imaging, sensing or display applications. While molecular solids were found to suppress non-radiative energy dissipation and make the RTP process kinetically favourable, such an effect should be enhanced by the presence of multivalent directional non-covalent interactions. Here we report phosphorescence of a series of fast triplet-forming tetraethyl naphthalene-1,4,5,8-tetracarboxylates. Various numbers of bromo substituents were introduced to modulate intermolecular halogen-bonding interactions. Bright RTP with quantum yields up to 20% was observed when the molecule is surrounded by a Br⋯O halogen-bonded network. Spectroscopic and computational analyses revealed that judicious heavy-atom positioning suppresses non-radiative relaxation and enhances intersystem crossing at the same time. The latter effect was found to be facilitated by the orbital angular momentum change, in addition to the conventional heavy-atom effect. Our results suggest the potential of multivalent non-covalent interactions for excited-state conformation and electronic control.The number and position of halogen substituents in purely organic π–π* chromophores critically affect the efficiency of phosphorescence. 相似文献