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91.
92.
Daniel J. Sindhikara Norio Yoshida Fumio Hirata 《Journal of computational chemistry》2012,33(18):1536-1543
We have created a simple algorithm for automatically predicting the explicit solvent atom distribution of biomolecules. The explicit distribution is coerced from the three‐dimensional (3D) continuous distribution resulting from a 3D reference interaction site model (3D‐RISM) calculation. This procedure predicts optimal location of solvent molecules and ions given a rigid biomolecular structure and the solvent composition. We show examples of predicting water molecules near the KNI‐272 bound form of HIV‐1 protease and predicting both sodium ions and water molecules near the rotor ring of F‐adenosine triphosphate (ATP) synthase. Our results give excellent agreement with experimental structure with an average prediction error of 0.39–0.65 Å. Further, unlike experimental methods, this method does not suffer from the partial occupancy limit. Our method can be performed directly on 3D‐RISM output within minutes. It is extremely useful for examining multiple specific solvent–solute interactions, as a convenient method for generating initial solvent structures for molecular dynamics calculations, and may assist in refinement of experimental structures. © 2012 Wiley Periodicals, Inc. 相似文献
93.
This paper reports the results of experimental investigations carried out to reduce pressure losses by means of two-dimensional roughness elements (in the form of stainless steel tubes of different diameters). The roughness elements are fixed at various axial stations on the suction surface of 120° turning, 175 mm chord, impulse turbine rotor blades. Flow measurements are carried out at the exit of the cascade at five axial stations, using a five-hole probe operating in non-nulling mode. In addition, the blade surface static pressure distribution is measured. The data from the five-hole probe measurements are used to calculate pressure, velocity and flow angle distributions at the cascade exit and these results are used to calculate mass averaged values and integral parameters such as wake half-width, loss coefficient, etc. The static pressure distribution is altered very little except near the roughness element. The lift coefficient remains almost constant for all configurations and the drag coefficient is reduced for some configurations. The non-dimensional total pressure defects in the wake for all configurations followed Gaussian distribution. A two-dimensional roughness element of 0.6 mm diameter placed at 0.65 chord on the suction surface showed an appreciable reduction in pressure losses. 相似文献
94.
透平转子的可靠性设计 总被引:3,自引:0,他引:3
介绍透平转子的可靠性设计方法。该方法以传统的转子强度和振动的设计方法为基础,把透平转子的静应力、材料静强度、应力幅、尺寸系数、表面加工系数、应力集中系数、材料疲劳极限、热疲劳累积损伤程度、材料低周疲劳程度、蠕变寿命、固有频率、激振力频率、不平衡响应等处理为随机变量,使用机械概率设计法确定转子设计的可靠度。文中给出了透平转子静强度、疲劳强度、热疲劳、蠕变寿命、避开弯曲共振、避开扭转共振和限制不平稳响 相似文献
95.
96.
Using the model with one particle and one hole coupled with a triaxial rotor, the πg(-1)(9/2)(⊕)vh11/2 doublet bands in the A ~ 100 mass region are studied, and compared with the πh11/2(⊕)vh(-1)(11/2) doublet bands.It is found that the calculated results for the configuration of πg(-1)(9/2)(⊕)vh11/2 are very similar the results for a pure h11/2 proton particle and a neutron quasiparticle with λn =ε5. After including the pair correlation, the model describes the candidate chiral doublet bands in 106Rh successfully, which supports the interpretation of chirality geometry. 相似文献
97.
Joshua Cooper Benjamin Doerr Tobias Friedrich Joel Spencer 《Random Structures and Algorithms》2010,37(3):353-366
Jim Propp's rotor–router model is a deterministic analog of a random walk on a graph. Instead of distributing chips randomly, each vertex serves its neighbors in a fixed order. Cooper and Spencer (Comb Probab Comput 15 (2006) 815–822) show a remarkable similarity of both models. If an (almost) arbitrary population of chips is placed on the vertices of a grid ?d and does a simultaneous walk in the Propp model, then at all times and on each vertex, the number of chips on this vertex deviates from the expected number the random walk would have gotten there by at most a constant. This constant is independent of the starting configuration and the order in which each vertex serves its neighbors. This result raises the question if all graphs do have this property. With quite some effort, we are now able to answer this question negatively. For the graph being an infinite k‐ary tree (k ≥ 3), we show that for any deviation D there is an initial configuration of chips such that after running the Propp model for a certain time there is a vertex with at least D more chips than expected in the random walk model. However, to achieve a deviation of D it is necessary that at least exp(Ω(D2)) vertices contribute by being occupied by a number of chips not divisible by k at a certain time. © 2010 Wiley Periodicals, Inc. Random Struct. Alg., 2010 相似文献
98.
Interaction of forced and self-sustained vibrations of one disk rotor is described by nonlinear finite-degree-of-freedom dynamical system. The shaft of the rotor is supported by two journal bearings. The combination of the shooting technique and the continuation algorithm is used to study the rotor periodic vibrations. The Floquet multipliers are calculated to analyze periodic vibrations stability. The results of periodic motions analysis are shown on the frequency response. The quasi-periodic motions are investigated. These nonlinear vibrations coexist with the periodic forced vibrations. 相似文献
99.
汽轮机叶片叶根、轮槽连接区域常因加工误差及磨损等原因导致接触状态的改变,从而改变整个区域应力分布并大大降低汽轮机的使用寿命。本文运用数字光弹性技术实验测试了长叶片叶根、轮槽在不同接触状态下的应力分布情况,同时结合有限元进行了仿真计算。结果表明,叶根、轮槽对称接触时,全部齿同时接触的应力集中系数最小且分布较均匀;而当部分接触齿产生间隙时,接触状态发生显著变化,应力集中系数明显增大;尤其是当左右齿非对称接触时,最大应力集中系数明显增大且应力分布不均匀。本文研究可为叶根、轮槽的优化设计、加工以及叶片的装配、维护提供实验依据。 相似文献
100.
航空发动机叶片气动弹性动力响应的数值方法研究进展 总被引:1,自引:0,他引:1
流动诱发振动造成的航空发动机叶片高周疲劳失效问题深受关注.对叶片的气动弹性动力响应研究的数值方法及进展进行了回顾,总结了航空发动机叶片振动响应实验研究和数值模拟研究的典型成果与特点,并对未来研究发展趋势进行展望.指出进一步的机理研究将集中于不稳定流动因素引发叶片强迫振动发作规律的探索以及更贴近流固耦合物理机制的气动弹性数值模拟方法的发展;在工程需求牵引下,建立适用于工程预测的动力响应分析模型,在设计过程中科学评价叶片气动弹性动力响应问题的潜在风险和发展流动控制基础上的气动阻尼减振技术值得进一步关注. 相似文献