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91.
The construction of China Spallation Neutron Source (CSNS) has been initiated in Dongguan, Guangdong, China. Thus a detailed radiation transport analysis of the shutter neutron beam stop is of vital importance. The analyses are performed using the coupled Monte Carlo and multi-dimensional discrete ordinates method. The target of calculations is to optimize the neutron beamline shielding design to guarantee personal safety and minimize cost. Successful elimination of the primary ray effects via the two-dimensional uncollided flux and the first collision source methodology is also illustrated. Two-dimensional dose distribution is calculated. The dose at the end of the neutron beam line is less than 2.5 μSv/h. The models have ensured that the doses received by the hall staff members are below the standard limit required. 相似文献
92.
A method for fast sensitive ultraviolet detection of amino acids was developed with a disposable electrophoresis microdevice. The microdevice was conveniently constructed by fixing a fused-silica capillary with a sampling fracture to a printed circuit board. During the separation process, the on-column conjugation of amino acids with cupric cation led to the ultraviolet absorption at 232 nm that could be directly used for fast analysis of amino acids. Using 20 mM boric acid (pH 5.3) containing 5 mM cupric cation and 0.015% Tween 20 as running buffer, this method could completely separate lysine, glutamine and serine at a sampling time of 2 s at +210 V and a separation voltage of +1800 V (240 V/cm). The theoretical plate numbers were from 140,000 to 205,000 plates/m. The linear ranges were from 10 to 500 μM for lysine, 20-1000 μM for glutamine and serine. The novel protocol had been successfully used to detect amino acids in beverage samples with recovery more than 85.0%, indicating its advantages and potential analytical application in different fields. 相似文献
93.
Andrei V. Afonin Dmitry V. Pavlov Igor A. Ushakov Natalia A. Keiko 《Magnetic resonance in chemistry : MRC》2012,50(7):502-510
In the 13C NMR spectra of methylglyoxal bisdimethylhydrazone, the 13C‐5 signal is shifted to higher frequencies, while the 13C‐6 signal is shifted to lower frequencies on going from the EE to ZE isomer following the trend found previously. Surprisingly, the 1H‐6 chemical shift and 1J(C‐6,H‐6) coupling constant are noticeably larger in the ZE isomer than in the EE isomer, although the configuration around the –CH═N– bond does not change. This paradox can be rationalized by the C–H?N intramolecular hydrogen bond in the ZE isomer, which is found from the quantum‐chemical calculations including Bader's quantum theory of atoms in molecules analysis. This hydrogen bond results in the increase of δ(1H‐6) and 1J(C‐6,H‐6) parameters. The effect of the C–H?N hydrogen bond on the 1H shielding and one‐bond 13C–1H coupling complicates the configurational assignment of the considered compound because of these spectral parameters. The 1H, 13C and 15N chemical shifts of the 2‐ and 8‐(CH3)2N groups attached to the –C(CH3)═N– and –CH═N– moieties, respectively, reveal pronounced difference. The ab initio calculations show that the 8‐(CH3)2N group conjugate effectively with the π‐framework, and the 2‐(CH3)2N group twisted out from the plane of the backbone and loses conjugation. As a result, the degree of charge transfer from the N‐2– and N‐8– nitrogen lone pairs to the π‐framework varies, which affects the 1H, 13C and 15N shieldings. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
94.
磁约束等离子体中杂质(特别是高Z杂质)的存在将大大增强等离子体辐射功率损失,破坏等离子体的约束性能。杂质行为的定量研究首先要求对杂质测量的光谱诊断系统进行绝对强度标定,获得灵敏度响应曲线。介绍了EAST托卡马克上的快速极紫外光谱仪系统绝对强度的原位标定方法。在波长范围20~150Å内,通过对比极紫外(EUV)波段连续轫致辐射强度的计算值和测量值得到光谱仪的绝对强度标定。在此过程中,首先由(523±1) nm范围内可见连续轫致辐射强度的绝对测量值计算出有效电荷数Zeff,进而结合电子温度和密度分布计算EUV波段连续轫致辐射强度;EUV波段连续轫致辐射强度的测量值即为不同波长处探测器的连续本底计数扣除背景噪声计数值。对于较长波段范围130~280Å,通过对比等离子体中类锂杂质离子(Fe23+,Cr21+,Ar15+)和类钠杂质离子(Mo31+,Fe15+)发出的共振谱线对(跃迁分别为1s22s 2S1/2-1s22p 2P1/2, 3/2及2p63s 2S1/2-2p63p 2P1/2, 3/2)强度比的理论和实验值进行相对强度标定。其中共振谱线对强度比的理论值由辐射碰撞模型计算得到,模型中处在各个能级的离子数主要由电子碰撞激发,去激发以及辐射衰变三个过程决定。两种方法相结合,实现了光谱仪20~280Å范围的绝对强度标定。考虑轫致辐射、电子温度及电子密度的测量误差,绝对标定误差约为30%。在绝对标定的基础上,我们对杂质特征谱线强度进行绝对测量,并将测量结果与杂质输运程序结合ADAS(Atomic Data and Analysis Structure)原子数据库计算得到的模拟值进行比较,进而估算等离子体中的杂质浓度。 相似文献
95.
96.
Marta Bugaj Piotr A. Baran Piotr Bernatowicz Patrycja Brożek Krystyna Kamieńska‐Trela Adam Krówczyński Bohdan Kamieński 《Magnetic resonance in chemistry : MRC》2009,47(10):830-842
A series of aryl‐substituted enaminoketones and their thio analogues in CDCl3 solution and in the solid state were studied by the use of high‐resolution 1H and 13C as well as 13C cross polarization magic angle spinning (CP MAS) NMR spectra in combination with gauge including atomic orbitals‐density functional theory (GIAO‐DFT) calculations performed at the B3PW91/6–311 + + G(d,p) level of theory using the B3PW91/6‐311 + + G(d,p)‐optimized geometries. The analysis of the 13C NMR spectra in solution was done by using the Incredible Natural Abundance DoublE QUAntum Transfer Experiment (INADEQUATE) technique, whereas trends observed in the 13C shielding constants, calculated for the compounds studied, were a great help in assigning most of the signals in the 13C CP MAS NMR spectra. It was established on the basis of the experimental and theoretical NMR data that both groups of compounds exist in the form of Z‐s‐Z‐s‐E isomers in CDCl3 solution as well as in the solid state, with the NH hydrogen atom involved in intramolecular hydrogen bonding. This conclusion is in agreement with the fact that some of the compounds studied reveal liquid‐crystalline properties. Three‐bond H, H and C, H coupling constants measured in solution played a crucial role in the structure elucidation. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
97.
紫外-可见光谱法研究细胞色素C活性中心金属离子与硫酸铜的相互作用 总被引:2,自引:0,他引:2
应用紫外-可见吸收光谱法研究细胞色素C(Fecyt-C)活性中心铁离在pH7.1的磷酸缓冲液中与无机CuSO4的直接相互作用。结果发现:CuSO4中的Cu(Ⅱ)与Fecyt-C中的Fe(Ⅱ)有交换作用,形成部分的Cucyt-C,并且随着外加CuSO4量的增加,这种相互作用增强,首次证实了细胞色素C这种直接相互作用的存在。 相似文献
98.
99.
提出了平面弹性介质中主裂纹与微裂纹相互作用问题的有效数值计算
方法. 通过把适于单一裂纹的Bueckner原理扩充到含有多裂纹的一般体系,将原问题分解
为承受远处载荷不含裂纹的均匀问题,和在远处不承受载荷但在裂纹面上承受面力的多裂纹
问题. 于是,以应力强度因子作为参量的问题可以通过考虑后者(多裂纹问题)来解决,而
利用提出的杂交位移不连续法,这种多裂纹问题是容易数值求解的. 列举
Cai和 Faber为评价主裂纹与微裂纹相互作用问题的近似方法而列举的算例,说明
该数值方法对分析平面弹性介质中主裂纹与微裂纹相互作用问题既简单又非常有效. 相似文献
100.
A Study of the Solvation Structure of l‐Leucine in Alcohol–Water Binary Solvents through Molecular Dynamics Simulations and FTIR and NMR Spectroscopy 下载免费PDF全文
Prof. Dr. Toshiyuki Takamuku Yohei Hatomoto Junko Tonegawa Youichi Tsutsumi Dr. Tatsuya Umecky 《Chemphyschem》2015,16(15):3190-3199
The solvation structures of l ‐leucine (Leu) in aliphatic‐alcohol–water and fluorinated‐alcohol–water solvents are elucidated for various alcohol contents by using molecular dynamics (MD) simulations and IR, and 1H and 13C NMR spectroscopy. The aliphatic alcohols included methanol, ethanol, and 2‐propanol, whereas the fluorinated alcohols were 2,2,2‐trifluoroethanol and 1,1,1,3,3,3‐hexafluoro‐2‐propanol. The MD results show that the hydrophobic alkyl moiety of Leu is surrounded by the alkyl or fluoroalkyl groups of the alcohol molecules. In particular, TFE and HFIP significantly solvate the alkyl group of Leu. IR spectra reveal that the Leu C?H stretching vibration blueshifts in fluorinated alcohol solutions with increasing alcohol content, whereas the vibration redshifts in aliphatic alcohol solutions. When the C?H stretching vibration blueshifts in the fluorinated alcohol solutions, the hydrogen and carbon atoms of the Leu alkyl group are magnetically shielded. Consequently, TFE and HFIP molecules may solvate the Leu alkyl group through the blue‐shifting hydrogen bonds. 相似文献