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1.
超导量子干涉仪、 超导光子探测器等深空探测器需要液氦温区制冷技术提供极低温温度, 固体界面接触热阻的存在会增大耦合界面温度差, 进而增加制冷机系统冷损. 为定量探究4~20 K 深低温区固体接触热阻, 采用GM 作为冷源, 设计了一台可同时调节压力和低温温度的固体界面接触热阻测试实验台. 利用感压纸进行接触界面压力校核, 并对温度重复性进行验证. 实验测试了不同导热介质填充情况下, 温度和压力变化时固体接触热阻的变化规律. 基于最小二乘法对实验数据进行半经验公式拟合, 获得4 ~20 K 温区不同压力加载条件下的接触热阻的定量参考.  相似文献   
2.
以轻烧白云石粉、氯化铵和二氧化碳为原料,在未使用晶型控制剂的情况下,通过蒸氨-沉钙过程制备出了似立方体状碳酸钙。研究了反应温度、溶液中钙离子浓度、通气速率、搅拌速度以及陈化时间对碳酸钙中方解石相含量以及晶体形貌的影响,并探索了沉钙反应的晶型控制机理。结果表明,在反应温度40 ℃、钙离子浓度0.05 mol/L、通碳速率100 mL/min、搅拌速度400 r/min和陈化时间2 h的条件下,制备出形貌规整、粒径分布均匀的似立方体状碳酸钙,平均粒径为5~10 μm。该研究为提升白云石的使用价值、生产高附加价值的碳酸钙产品,以及提高白云石资源的利用率提供理论基础。  相似文献   
3.
杆件的断裂会涉及到大变形、非线性以及不连续等问题,通常的数值计算方法模拟这种复杂力学行为具有局限性。本文基于颗粒离散元法DEM,将接触粘结处的分布式弹簧用梁纤维进行等效,提出了一种适于结构弹塑性分析的DEM纤维梁模型,然后在此基础上构建了构件断裂模拟算法以及纤维破环准则。将该模型应用于悬臂梁结构,模拟了悬臂梁从弹性到弹塑性阶段,再到断裂破坏的全过程,数值模拟得到的结构响应和截面开裂破坏形态均较合理。最后将该方法应用于单层网壳倒塌破坏模拟,并与网壳振动台倒塌试验进行对比,结果表明,数值模拟得到的杆件断裂过程及结构倒塌模式与试验现象一致,验证了该模型的正确性和适用性。  相似文献   
4.
Tetrel bond, a weak noncovalent interaction between the σ-hole of a Group IV element (silicon in our case) and the cloud of an electronegative element (oxygen in our case) is the focus of this work. The percentage strengthening of tetrel bond has been investigated by optimizing 16 binary complexes of halogenated silane and water of general formula SiXnH4−n−H2O and 16 ternary complexes, of general formula NaX−SiXnH4−n−H2O, where X=F, Cl, Br and I and n=1, 2, 3 and 4 at various levels of theory defined within the formalism of density functional theory (DFT). With the addition of NaX, tetrel bond between Si and O in SiXnH4−n−H2O gets strengthened up to 49 %, owing to cooperativity effect exerted by hydrogen bonding between X and H in the ternary complex NaX−SiXnH4−n−H2O. In the series of complexes studied here, overall stabilization due to cooperativity lies between 10 kJ/mol to 170 kJ/mol. This large extent of reinforcement due to cooperativity has never been showcased before. The exceptional stabilization and reinforcement owe its genesis to the transformation of the ternary complex into a cluster orchestrated by the H-bonding in most of the cases and covalent bonding in few of the cases.  相似文献   
5.
粗糙表面之间接触热阻反问题研究   总被引:4,自引:1,他引:3  
当两个固体表面相互接触时,由于接触面粗糙度的影响,界面间就形成了非一致接触,这种接触导致热流收缩,进而产生接触热阻. 目前的理论研究主要集中在正问题研究,对反问题的研究相对较少. 接触热阻反问题研究是通过研究部分边界温度、热流和部分测量点的温度来反演得到界面上的接触热阻. 反问题研究在很多工程领域都有应用,如航空航天、机械制造、微电子等,是工程中确定接触热阻一种快速有效的方法. 本文采用边界元法和共轭梯度法研究了二维空间随坐标变化的接触热阻反问题. 为了验证方法的准确性和可行性,假定在已知部分测量点温度和真实接触热阻的情况下,反演计算得到界面的温度和热流,进而得到接触热阻,并与真实接触热阻进行比较. 结果表明采用边界元法和共轭梯度法在无测量误差的情况下,可以准确反演获得界面的真实接触热阻. 若存在测量误差,反演计算结果对测量误差极其敏感,反演结果误差会由于测量误差的引入而被放大. 为处理这种不适定性, 采用最小二乘法对反演计算结果进行校正,结果表明采用最小二乘法能够避开反问题中一些偏离实际值较大的测量点,显著提高反演计算结果的准确性.   相似文献   
6.
研究了Galilean炮——即若干个直径递增的弹性球组成的球链---撞击刚性壁回弹的问题。采用三种力学模型:分离刚体的多次"弹性"碰撞、多刚体的接触碰撞、以及有限元模拟,对球链撞击问题进行了分析,旨在给出碰撞结束后末端小球的飞离速度与入射速度的比值。研究表明:球链碰撞反弹后将会散开,末端小球的飞离速度明显大于球链入射速度;当入射球链间存在间隙时,末端小球的速度增幅更加明显。通过实验展现了这种末端小球回弹速度增加的现象。  相似文献   
7.
The structures and interaction energies of water clusters with ring stacking motifs are studied by using ab initio calculations. The structures of the water clusters are constructed by stacking either single rings or multi-rings of tetramer, pentamer, and hexamer. We found that, in the single-ring-stacking motif, the most stable isomers exhibit an alternative clockwise-anticlockwise stacking pattern. We also show that four-layer single-ring-stacking isomers are not energetically favorable in comparison with those of two-layer multi-ring-stacking isomers. The relative stability of the isomers is also analyzed in terms of H-bond strength and elastic distortions of the water molecules.  相似文献   
8.
Inspired by the recent interest of halogen bonding (XB) in the solid state, we detail a comprehensive benchmark study of planewave DFT geometry and interaction energy of lone-pair (LP) type and aromatic (AR) type halogen bonded complexes, using PAW and USPP pseudopotentials. For LP-type XB dimers, PBE-PAW generally agrees with PBE/aug-cc-pVQZ(−pp) geometries but significantly overbinds compared to CCSD(T)/aug-cc-pVQZ(-pp). Grimme's D3 dispersion corrections to PBE-PAW gives better agreement to the MP2/cc-pVTZ(-pp) results for AR-type dimers. For interaction energies, PBE-PAW may overbind or underbind for weaker XBs but clearly overbinds for stronger XBs. D3 dispersion corrections exacerbate the overbinding problem for LP-type complexes but significantly improves agreement for AR-type complexes compared to CCSD(T)/CBS. Finally, for periodic XB crystals, planewave PBE methods slightly underestimate the XB lengths by 0.03 to 0.05 Å. © 2019 Wiley Periodicals, Inc.  相似文献   
9.
Iodination has long been employed as a successful labelling strategy to gain structural insights into proteins and other biomolecules via several techniques, including Small Angle X-ray Scattering, Inductively Coupled Plasma Mass Spectrometer (ICP-MS), and single-crystal crystallography. However, when dealing with smaller biomolecular systems, interactions driven by iodine may significantly alter their self-assembly behaviour. The engineering of amyloidogenic peptides for the development of ordered nanomaterials has greatly benefitted from this possibility. Still, to date, iodination has exclusively been applied to aromatic residues. In this work, an aliphatic bis-iodinated amino acid was synthesized and included into a custom pentapeptide, which showed enhanced fibrillogenic behaviour. Peptide single crystal X-ray structure and powder X-ray diffraction on its dried water solution demonstrated the key role of iodine atoms in promoting intermolecular interactions that drive the peptide self-assembly into amyloid fibrils. These findings enlarge the library of halogenated moieties available for directing and engineering the self-assembly of amyloidogenic peptides.  相似文献   
10.
Ivabradine hydrochloride (IVA‐HCl) (systematic name: {[3,4‐dimethoxybicyclo[4.2.0]octa‐1(6),2,4‐trien‐7‐yl]methyl}[3‐(7,8‐dimethoxy‐2‐oxo‐2,3,4,5‐tetrahydro‐1H‐3‐benzazepin‐3‐yl)propyl]methylazanium), is a novel medication used for the symptomatic management of stable angina pectoris. In many recent patents, it has been claimed to exist in a very large number of polymorphic, hydrated and solvated phases, although no detailed analysis of the structural features of these forms has been published to date. Here, we have successfully crystallized the tetrahydrate form of IVA‐HCl (form β), C27H37N2O5+·Cl?·4H2O, and elucidated its structure for the first time. Simultaneously, a new crystal form of IVA‐HCl, i.e. the hemihydrate (form II), C27H37N2O5+·Cl?·0.5H2O, was discovered. Its crystal structure was also accurately determined and compared to that of the tetrahydrate form. While the tetrahydrate form of IVA‐HCl crystallized in the orthorhombic space group P212121, the new form (hemihydrate) was solved in the monoclinic space group P21. Detailed conformational and packing comparisons between the two forms have allowed us to understand the role of water in the crystal assembly of this hydrochloride salt. The stabilities of the two forms were compared theoretically by calculating the binding energy of the water in the crystal lattice using differential scanning calorimetry (DSC). The stability experiments show that the tetrahydrate is stable under high‐humidity conditions, while the hemihydrate is stable under high‐temperature conditions.  相似文献   
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