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81.
H2CCF自由基与HNCO反应机理的理论研究 总被引:4,自引:0,他引:4
采用密度泛函理论的B3LYP方法, 在6-311++G(d,p)基组水平上研究了H2CCF自由基与HNCO的微观反应机理, 优化了反应过程中的反应物、中间体、过渡态和产物, 为了获得更精确的能量信息, 还在QCISD(T)/6-311++G(d,p)基组水平上计算了各物质的能量.振动分析结果和IRC分析结果证实了中间体和过渡态的真实性, 计算所得的成键临界点电荷密度的变化也确认了反应过程.对于H2CCF自由基与HNCO反应, 我们找到了六条可行的反应通道, 结果分析表明通道H2CCF+HNCO→IM3→TS5→H2CCFH+NCO控制步骤活化能最低, 是该反应的主要通道, 在此反应过程中有稳定的氢键复合物IM3生成, 还表现出氢原子迁移的反应特征. 相似文献
82.
The binary phase diagram of KNO3-KClO3 is studied by means of differential scanning calorimetry (DSC) and high-temperature X-ray diffraction. The limited solid solutions, K(NO3)1−x(ClO3)x (0<x<0.20) and K(NO3)1−x(ClO3)x (0.90<x<1.0), were formed in the KNO3-based solid solutions and KClO3-based solid solutions phase, respectively. For KNO3-based solid solutions, KNO3 ferroelectric phase can be stable from 423 to 223 K as a result of substituting of NO3 by ClO3-radicals. The temperatures for solidus and liquidus have been determined based on limited solid solutions. Two models, Henrian solution and regular solution theory for KNO3-based (α) phase and KClO3-based (β) phase, respectively, are employed to reproduce solidus and liquidus of the phase diagram. The results are in good agreement with the DSC data. The thermodynamic properties for α and β solid solutions have been derived from an optimization procedure using the experimental data. The calculated phase diagram and optimized thermodynamic parameters are thermodynamically self-consistent. 相似文献
83.
铂锡双金属催化剂上丙烷脱氢反应研究 总被引:2,自引:0,他引:2
对比研究了Sn/Pt比为1;1,2,:1和5:1的原子簇担载于γ-Al2O3上制成的Pt=Sn原子簇催化剂,和用SnCl2和H2PtCl6浸渍制备的相应Sn/Pt比的催化剂对丙烷脱氢生成丙烯的催化性能。 相似文献
84.
Tian S.-J. Xi G.-X. Cheng Q.-T. Lou X.-D. Li J.-H. 《Journal of Thermal Analysis and Calorimetry》1998,53(3):825-833
The inclusion complex of benzaldehyde (BA) with β-cyclodextrin (β-CD) was prepared and was studied by thermal analysis and
X-ray diffractometry. The composition of the complex was identified by TG and elemental analysis as β-CD·BA·9H2O. TG and DSC studies showed that the thermal dissociation of β-CD·BA·9H2O took place in three stages: dehydration in the range 70-120°C; dissociation of β-CD·BA in the range 235-270°C; and decomposition
of β-CD above 280°C. The kinetics of dissociation of β-CD·BA in flowing dry nitrogen was studied by means of TG both at constant
temperature and at linearly increasing temperature. The results showed that the dissociation of β-CD·BA was dominated by a
one-dimensional random nucleation and subsequent growth process (A2). The activation energy E was 124. 8 kJ mol-1, and the pre-exponential factor A 5.04·1011 min-1.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
85.
86.
A new dihydroberberine alkaloid, 7,8‐dihydro‐8‐methoxyberberine ( 1 ), along with six known compounds including two dihydroberberine alkaloids, 7,8‐dihydro‐8‐hydroxyberberine ( 2 ) and oxyberberine ( 3 ) and four protoberberine alkaloids, berberine ( 4 ), palmatine ( 5 ), jatrorrhizine ( 6 ) and columbamine ( 7 ), were isolated from the stems of Mahonia japonica. These compounds were characterized and identified by physical and spectral evidence. 相似文献
87.
气相色谱法测定三聚氰氯的研究李秀梅赵树岚*田锦霞*孙维星(东北师范大学化学系长春130024)关键词气相色谱法三聚氰氯三聚氰氯(CNCl)3是活性染料的重要中间体及合成树脂、橡胶、塑料等的防老剂,也常用于除草剂、增白剂、药物、炸药等的生产中。传统的分... 相似文献
88.
铜在HOPG上电沉积过程的现场ECSTM研究 总被引:3,自引:1,他引:3
用自制的电化学扫描隧道显微镜(ECSTM)现场研究Cu在HOPG上的电沉积过程.结果表明Cu在HOPG上的电沉积为三维成核的过程.当电位较低或Cu2+离子浓度较低时,铜在本体金属生长主要沿着台阶方向.过电位较高时,铜的成核数目增加,沉积层的晶粒有所细化.同时,非现场ECSTM比较研究表明,STM针尖对针尖局部区域的电沉积起屏蔽作用,针尖所在区域Cu的沉积速度比其它区域明显减小 相似文献
89.
90.
All four stereoisomers of 2-alkyl-3,4-iminobutanoic acid, a novel class of beta-amino acids bearing a chemically versatile aziridine ring, were synthesized starting with aspartic acid. The synthetic strategy involves the introduction of an alkyl group at the beta-position of fully protected optically active aspartic acid followed by the construction of an aziridine ring making use of the alpha-carboxylate and alpha-amino groups. The alpha-carboxylate was reduced to the corresponding alcohol, which was then subjected to cyclization to form an aziridine ring with the N-protected amino group. Removal of the protection groups yielded the target compounds. 相似文献