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51.
We study the effects of the rippling of a graphene sheet on quasiparticle dispersion. This is achieved using a generalization to the honeycomb lattice of the momentum average approximation, which is accurate for all coupling strengths and at all energies. We show that even though the position of the Dirac points may move and the Fermi speed can be renormalized significantly, quasiparticles with very long lifetimes survive near the Dirac points even for very strong couplings. 相似文献
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Klein DJ Ivanciuc T Ryzhov A Ivanciuc O 《Combinatorial chemistry & high throughput screening》2008,11(9):723-733
Reaction networks are viewed as derived from ordinary molecular structures related in reactant-product pairs so as to manifest a chemical super-structure. Such super-structures then are candidates for applications in a general combinatoric chemistry. Notable additional characterization of a reaction super-structure occurs when such reaction graphs are directed, as for example when there is progressive substitution (or addition) on a fixed molecular skeleton. Such a set of partially ordered entities is in mathematics termed a poset, which further manifests a number of special properties, as then might be utilized in different applications. Focus on the overall "super-structural" poset goes beyond ordinary molecular structure in attending to how a structure fits into a (reaction) network, and thereby brings an extra "dimension" to conventional stereochemical theory. The possibility that different molecular properties vary smoothly along chains of interconnections in such a super-structure is a natural assumption for a novel approach to molecular property and bioactivity correlations. Different manners to interpolate/extrapolate on a poset network yield quantitative super-structure/activity relationships (QSSARs), with some numerical fits, e.g., for properties of polychlorinated biphenyls (PCBs) seemingly being quite reasonable. There seems to be promise for combinatoric posetic ideas. 相似文献
54.
Gordan OD Persson BN Cesa CM Mayer D Hoffmann B Dieluweit S Merkel R 《Langmuir : the ACS journal of surfaces and colloids》2008,24(13):6636-6639
Nano- and micromolding of elastic materials produces smoothed replicas of the mold structures. This limits the technique's resolution. Here we identified surface tension as the cause of smoothing and derived explicit equations for calculating molded feature shapes. The characteristic length scale for smoothing is given by the ratio of the interface tension to Young's modulus of the molded material. This approach offers the possibility to correct for the smoothing caused by surface tension during mold design. Moreover, it can be exploited to measure interface tension. 相似文献
55.
Dr. Artur Ciesielski Jürgen Weippert Dr. Artur Böttcher Yuyoung Shin Georgian Melinte Prof. Dr. Ovidiu Ersen Dr. Cinzia Casiraghi Prof. Dr. Xinliang Feng Prof. Dr. Klaus Müllen Prof. Dr. Manfred M. Kappes Prof. Dr. Paolo Samorì Dr. Marco Cecchini 《Chemphyschem》2016,17(3):352-357
Providing a quantitative understanding of the thermodynamics involved in molecular adsorption and self‐assembly at a nanostructured carbon material is of fundamental importance and finds outstanding applications in the graphene era. Here, we study the effect of edge perchlorination of coronene, which is a prototypical polyaromatic hydrocarbon, on the binding affinity for the basal planes of graphite. First, by comparing the desorption barrier of hydrogenated versus perchlorinated coronene measured by temperature‐programmed desorption, we quantify the enhancement of the strength of physisorption at the single‐molecule level though chlorine substitution. Then, by a thermodynamic analysis of the corresponding monolayers based on force‐field calculations and statistical mechanics, we show that perchlorination decreases the free energy of self‐assembly, not only enthalpically (by enhancing the strength of surface binding), but also entropically (by decreasing the surface concentration). The functional advantage of a chemically modulated 2D self‐assembly is demonstrated in the context of the molecule‐assisted liquid‐phase exfoliation of graphite into graphene. 相似文献
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P.A. Dowben Luis G. Rosa Carolina C. Ilie Jie Xiao 《Journal of Electron Spectroscopy and Related Phenomena》2009,174(1-3):10
We discuss the interactions of adsorbates with the organic ferroelectric copolymer poly(vinylidene fluoride (PVDF)–trifluoroethylene (TrFE)). Range of molecular adsorbates is discussed from the smaller polar molecules like water, which is small enough to both adsorb and absorb, to the larger macrocyclic metal–organic metal phthalocyanines. The changes in local dipole orientation may affect the strength of the coupling between adsorbate or absorbate and the copolymer poly(vinylidene fluoride–trifluoroethylene). The interface dipole interactions may also affect device properties. The dipole interactions are implicated at the interface between copper phthalocyanine and poly(vinylidene fluoride with trifluoroethylene) affecting the band offsets and the diode properties. 相似文献
59.
Scott R. Kennedy Michael J. Brett Hernan Miguez Ovidiu Toader Sajeev John 《Photonics and Nanostructures》2003,1(1):37-42
We report the fabrication and optical characterization of a tetragonal square spiral photonic crystal with a three-dimensional relative band gap of approximately 10% using the glancing angle deposition (GLAD) technique. This thin film structure is produced in a one-step process that is highly versatile as a wide range of crystal structures can be created simply through the variation of deposition parameters. Measurements indicate upper and lower frequency band edges at vacuum wavelengths of 2.50 and 2.75 μm, in the infrared region of the spectrum. 相似文献
60.
Fishtik I 《The journal of physical chemistry. A》2012,116(7):1854-1863
Evaluation of the enthalpy of formation of species via quantum chemical methods, as well as the evaluation of their performance, is mainly based on single reaction schemes, i.e., reaction schemes that involve a minimal number of reference species where minimal means that, if a reference species is omitted, there is no way to write a balanced reaction scheme involving the remaining species. When the number of reference species exceeds the minimal number, the main problem of computational thermochemistry is inevitably becoming an optimization problem. In this communication we present an exact and unique solution of the optimization problem in computational thermochemistry along with a stoichiometric interpretation of the solution. Namely, we prove that the optimization problem may be identically solved by enumerating a finite and unique set of reactions referred to as group additivity (GA) response reactions (RERs). 相似文献