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71.
A tight-binding investigation is performed of the electronic structure of a semi-infinite monatomic chain, whose atomic orbitals are assumed to be non-orthogonal, so that the effects of overlap can be taken into account. In addition to markedly modifying the bulk band-edges, the presence of overlap also greatly influences the position and existence of the surface states. These latter effects are examined in detail. 相似文献
72.
This study addresses the magnetic interaction between paramagnetic metal ions and the radical ligands taking the [CuII(hfac)2(imVDZ)] and [MII(hfac)2(pyDTDA)] (imVDZ=1,5-dimethyl-3-(1-methyl-2-imidazolyl)-6-oxoverdazyl; hfac=(1,1,1,5,5,5)hexafluroacetylacetonate; pyDTDA=4-(2′-pyridyl)-1,2,3,5-dithiadiazolyl), (M=Cu, Ni, Co, Fe, Mn) compounds as reference systems. The coupling between the metal and ligand spins is quantified in terms of the exchange coupling constant (J) in the platform of density functional theory (DFT) and the wave function-based complete active space self-consistent field (CASSCF) method. Application of DFT and broken symmetry (BS) formalism results ferromagnetic coupling for all the transition metal complexes except the Mn(II) complex. This DFT-BS prediction of magnetic nature matches with the experimental finding for all the complexes other than the Fe(II)-pyDTDA complex, for which an antiferromagnetic coupling between high spin iron and the thiazyl ligand has been reported. However, evaluation of spin state energetics through the multiconfigurational wave function-based method produces the S=3/2 ground spin state for the iron-thiazyl in parity with experiment. Electronic structure analyses find the overlap between the metal- and ligand-based singly occupied molecular orbitals (SOMOs) to be one of the major reasons attributing to different extent of exchange coupling in the systems under investigation. 相似文献
73.
Juan Sanz García Martial Boggio-Pasqua Ilaria Ciofini Marco Campetella 《Journal of computational chemistry》2019,40(14):1420-1428
The ability to locate minima on electronic excited states (ESs) potential energy surfaces both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic ESs close in energy, but also due to the complex nature of the ESs involved. In this article, we present a simple yet powerful method to follow an ES of interest during a structural optimization in the case of TMCs, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wave function overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium nitrosyl complex which is very problematic with standard approaches. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. 相似文献
74.
Prestressed stayed columns are an innovative type of structural system where the compressive load-carrying capacity can be enhanced through prestressed external cable stays. A nonlinear analytical model for prestressed stayed columns with multiple crossarm systems along the column length, based on the Rayleigh–Ritz method, is presented that captures modal interactions for perfect geometries explicitly for the first time. It is demonstrated that the theoretical compressive strength enhancements under certain configurations can only be obtained at the expense of triggering a sequence of destabilizing bifurcations. This can give rise to dangerously unstable interactive post-buckling behaviour including so-called ‘mode jumping’ and ‘snaking’ phenomena. Parametric spaces where the system is most susceptible to the modal interactions are identified and it is for those configurations that the system is likely to be highly sensitive to initial imperfections. The model is validated using a nonlinear finite element model formulated within the commercial code ABAQUS and excellent comparisons are obtained. 相似文献
75.
An Euler tour of a hypergraph (also called a rank‐2 universal cycle or 1‐overlap cycle in the context of designs) is a closed walk that traverses every edge exactly once. In this paper, using a graph‐theoretic approach, we prove that every triple system with at least two triples is eulerian, that is, it admits an Euler tour. Horan and Hurlbert have previously shown that for every admissible order >3, there exists a Steiner triple system with an Euler tour, while Dewar and Stevens have proved that every cyclic Steiner triple system of order >3 and every cyclic twofold triple system admits an Euler tour. 相似文献
76.
《Current Applied Physics》2020,20(2):244-248
We theoretically demonstrate a broadband mode converter and multiplexer based on plasmonic waveguides loaded with structured dielectrics. The proposed device can realize conversions between a fundamental TM0 mode and a first order TM1 mode, as well as (de)multiplex them with another TM0 mode. Our design exhibits as wide as 400 nm bandwidth and as short as 6~7 μm coupling length. This work has potential application in high density photonic integrated devices for both computing and communication applications. 相似文献
77.
《Physics letters. A》2020,384(10):126219
Using the coupled waves approach complemented by the time-domain quasi-optical approximation, we solve a 2D diffraction problem which allows to evaluate the eigenfrequencies, quality factors and spatial structures of eigenmodes in planar Bragg resonators with a finite length and width of the corrugated area. We find the values of the Fresnel parameter determined by the geometrical dimensions of the system which allows for efficient transverse mode discrimination due to the larger diffraction losses of the modes with higher transverse numbers. 相似文献
79.
A. E. Kramida M.-C. Buchet-Poulizac 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2006,38(2):265-276
All experimental data on Ne VII, including
previously unpublished beam-foil spectroscopy data, have been compiled and
critically evaluated. More than a hundred spectral lines have been newly
identified. For 40 transitions, the previous identifications have been
revised. These revisions resolved all existing contradictions between
previously published interpretations of the spectrum. An optimized level
scheme has been derived from the total list of observed lines. About a
hundred new energy levels have been found, including several highly excited
hydrogenic levels. Based on these newly determined levels, as well as on the
analysis of theoretical data, the ionization potential has been newly
determined with improved confidence.
Electronic supplementary material Online Material 相似文献
80.
A rationally mode-locked 10 GHz erbium fiber laser stabilized by a simple technique for extended time operation is described. The laser generates stable ~ 5 ps pulses that can be used in communications experiments. Back-to-back bit error rate (BER) measurements confirmed error-free operation for 6-8 hours, giving an error floor below 10 -14 . A receiver sensitivity of -19.7 dBm was achieved for BER of 10 -9 . 相似文献