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251.
Chuan Li Marharyta Petukh Lin Li Emil Alexov 《Journal of computational chemistry》2013,34(22):1949-1960
Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano‐objects immersed in water and salt phase or other media. However, the electrostatics of large macromolecules and macromolecular complexes, including nano‐objects, may not be obtainable via explicit methods and even the standard continuum electrostatics methods may not be applicable due to high computational time and memory requirements. Here, we report further development of the parallelization scheme reported in our previous work (Li, et al., J. Comput. Chem. 2012, 33, 1960) to include parallelization of the molecular surface and energy calculations components of the algorithm. The parallelization scheme utilizes different approaches such as space domain parallelization, algorithmic parallelization, multithreading, and task scheduling, depending on the quantity being calculated. This allows for efficient use of the computing resources of the corresponding computer cluster. The parallelization scheme is implemented in the popular software DelPhi and results in speedup of several folds. As a demonstration of the efficiency and capability of this methodology, the electrostatic potential, and electric field distributions are calculated for the bovine mitochondrial supercomplex illustrating their complex topology, which cannot be obtained by modeling the supercomplex components alone. © 2013 Wiley Periodicals, Inc. 相似文献
252.
Phenol adsorption on closed carbon nanotubes 总被引:1,自引:0,他引:1
Pacholczyk A Terzyk AP Wiśniewski M Gauden PA Wesołowski RP Furmaniak S Szcześ A Chibowski E Kruszka B 《Journal of colloid and interface science》2011,361(1):288-292
We present the results of systematic studies of phenol adsorption on closed commercially available, unmodified carbon nanotubes. Phenol adsorption is determined by the value of tube-specific surface area, the presence of small amount of surface groups influence adsorption only in very small amount. Phenol can be applied as a probe molecule for comparative analysis of tube surface areas. Tube curvature influences adsorption from solution, i.e., we observe increasing adsorption energy (and slower desorption process) with the decrease in tube curvature. This is in full accordance with molecular simulation results. 相似文献
253.
Michael Hengge Paul Hänsch Daniel Ehjeij Frank S. Benneckendorf Jan Freudenberg Uwe H. F. Bunz Klaus Müllen Emil J. W. List-Kratochvil Felix Hermerschmidt 《Journal of polymer science. Part A, Polymer chemistry》2022,60(12):1878-1886
An increasing number of organic light-emitting diodes (OLEDs) is nowadays based on the use of polymers as the emissive material. For this material class in particular, solution-processing of the OLEDs has gained traction in both research and industry. However, in order to access multilayer material systems, orthogonal solvents must be used to prevent dissolution of previously prepared layers. The use of crosslinkers can facilitate this production method by reducing the number of orthogonal solvents needed since insoluble networks are generated. In this work, a novel bisazide crosslinker is employed to insolubilize Super Yellow, a polyphenylene-vinylene emitter. This allows the use of an additional poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine electron blocking layer (EBL) from the same solvent. Devices including the blocking layer show improved efficacies compared to reference devices without the additional EBL, while also maintaining the emission spectrum. Using the upscalable technique of doctor blading, OLEDs were fabricated which showed a particularly noticeable effect of the blocking layer with a nearly twofold increase in luminance and a 56% increase in current efficacy. 相似文献
254.
Peptide nucleic acid (PNA), the DNA mimic with electrically neutral pseudopeptide backbone, is intensively used in biotechnologies and particularly in single-base mismatch detection in DNA hybridization sensors. We propose a simple method of covalent end-labeling of PNA with osmium tetroxide, 2,2′-bipyridine (Os,bipy). Os,bipy-modified PNA (PNA–Os,bipy) produces voltammetric stripping peaks at carbon and mercury electrodes. Peak potential (Ep) of one of the anodic peaks of PNA–Os,bipy at the pyrolytic graphite electrode (PGE) differs from Ep of the reagent, allowing PNA–Os,bipy analysis directly in the reaction mixture. At the hanging mercury drop electrode (HMDE) the PNA–Os,bipy yields a catalytic peak Catp, in addition to the redox couples. Using Catp it is possible to detect purified PNA–Os,bipy down to 1 pM concentration at accumulation time 60 s. To our knowledge this is the highest sensitivity of the electrochemical detection of PNA. 相似文献
255.
Emil Novruzov 《Nonlinear Analysis: Theory, Methods & Applications》2009,71(9):3992-3998
In this paper we discuss the blow-up property of the positive solutions of the mixed problem for a one-dimensional polytropic filtration equation with source. 相似文献
256.
We develop a theoretical model for a fluidic current source consisting of a via, a detour channel, and a push-up type micro-valve. The model accurately describes the non-linear behaviour of this type of device, which has been previously measured experimentally. We show how various structural parameters and material properties of the device influence the saturated flow rate and the minimum driving pressure required for the device to function as a current source. Conversely, the model can be used to design a fluidic current source with a desired saturated flow rate and low operational pressure. The present model can be straightforwardly applied to microfluidic circuits composed of many functional autoregulatory devices. 相似文献
257.
Preparation of Stilbenyl Derivatives of Isoxazoles Schiff's bases derived from 3- and 5-(p-formylphenyl)-phenylisoxazoles and o- or p-chloroaniline are reacted with various p-tolyl substituted aromatic heterocycles in the presence of dimethylformamide and potassium hydroxide or potassium t-but-oxide to yield the corresponding heterocyclic substituted stilbenes (‘Anil synthesis’). 5-[4-(Chlorphenylimino-methyl)phenyl]-phenylisoxazoles react less readily than the corresponding 3-isomers. 相似文献
258.
Mathematische Zeitschrift - 相似文献
259.
260.
The present work analyses computationally the flow inside wire enameling dies within the framework of the lubrication theory approximation. Non-Newtonian flow behavior and heat transfer are accounted for as well. It is shown that the developed approach most accurately predicts the momentum and heat fluxes along the wire. As such it is proven as a reliable and computationally efficient tool for the design of flow optimized die shapes. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献