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991.
992.
The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively. 相似文献
993.
电拓扑状态预测有机磷酸酯类化合物的气相色谱保留指数 总被引:15,自引:0,他引:15
以原子类型电拓扑状态指数(ETSI)有效表征35个有机磷酸酯类化合物(OP)的分子结构, 应用基于预测的变量选择与模型化(VSMP)方法建立OP化合物在3种不同固定相上的气相色谱保留指数(RI)与分子结构(ETSI)的定量相关模型. 结果表明, 影响不同固定相上OP色谱保留的主要结构因素都是由7个ETSI描述子对应的子结构碎片, 即: =CH2,≡C—, aaC—, =O, —O—, Cl和Br. 其中子结构aaC—, =O和—O与OP化合物母体骨架密切相关, 而=CH2,≡C—, —Cl和—Br反映支链或取代基的变化. 通过多元线性回归法建立OP化合物在三个固定相上的定量结构-保留相关模型(QSRR)发现, 各QSAR模型的估计相关系数均在0.99以上, LOO检验相关系数在0.98以上, 表明模型具有良好估计能力与稳定性. 应用28个OP训练集样本构建的QSRR模型预测外部7个检验集RI结果表明训练集模型具有良好预测能力. 相似文献
994.
1 INTRODUCTION Without introduction of any stabilizing reagent, mesoporous zirconia was prepared via solid state re- action-structure directed method, which broke through the traditional preparation route (liquid reaction)[1]. Using this novel method, the samples possess not only mesoporous structure, but also nano-size. Normal size zirconia has three kinds of crys- talline phases: monoclinic phase existing at room tem- perature, tetragonal phase stabilizing between 1170~2370 ℃ and cubi… 相似文献
995.
ZHAO Hui-Minga YUAN Li-Xiaa YANG Guo-Yinga SUN De-Shengb WANG Zun-Yaoa② CHI Qing-Qinga a 《结构化学》2006,25(10):1280-1286
1 INTRODUCTION Interhalogen compounds have played an impor- tant role in environment and chemical engineering production. During the course of ozone exhaustion induced by sunlight in polar region, Br2, BrCl and HOBr are all precursors of Br atom[1]. Lately, scien- tists have detected that the content of BrCl in polar region sunlight was 35 ppt, larger than that of Br2 (25 ppt). Previous studies suggested that the con- centration of BrCl and O3 exhibits obvious negative correlation: w… 相似文献
996.
L. Rodier-Renaud S. L. Randzio J.-P. E. Grolier J. R. Quint J. Jarrin 《Journal of Polymer Science.Polymer Physics》1996,34(7):1229-1242
A pressure-controlled scanning calorimeter (PCSC) has been applied for measuring the isobaric volume thermal expansivities (αp) of crystalline polymers as a function of pressure up to 300 MPa at various temperatures. The measurements have been performed for several well-defined polyethylenes with various degrees of crystallinity at 302.6, 333.0, 362.6, and 393.0 K. The results are reported as values of coefficients in a correlation equation, which facilitates the use of reported data over large ranges of temperature and pressure. The general pressure-temperature behavior of αp for all polyethylenes under study is such that αp increases with temperature and decreases with pressure. The increase with temperature is smaller at high pressures and the isotherms of αp have a tendency to converge at high pressures; αp decreases linearly with the crystallinity of the polyethylene over the whole range of pressure and temperature under investigation. From the linear approximation of experimental data for polyethylenes with various crystallinities the estimated αp for both crystal and amorphous phases of polyethylenes have been determined as a function of pressure up to 300 MPa at 302.6, 333.0, and 362.5 K. The obtained results have been compared with available literature crystallographic data and with the values derived from the Pastine theoretical equation of state for both crystalline and amorphous phases. © 1996 John Wiley & Sons, Inc. 相似文献
997.
Hidemasa Azuma Yuzuru Katagiri Shinichi Yamabe 《Journal of polymer science. Part A, Polymer chemistry》1996,34(8):1407-1414
Transition states (TSs) of radical addition homopolymerization reactions of methyl acrylate, methyl methacrylate, dimethyl itaconate, and N-methyl itaconimide were examined with two-unit radical models using MOPAC (PM3 UHF) semiempirical method. Calculated activation energies (Eas) show good correlations with experimental values. Calculated activation entropies (−ΔS‡s) are found to be well proportional to Eas. The entropy terms play an important role as well as Ea in radical additions. Ea depends on the angle (θrs) between reaction points of radical and of monomer at TS. The bond length between reaction points at TS is constant regardless of monomers studied. The geometries and thermodynamical properties calculated here for TS indicate the importance of steric effects caused by substituted group(s) rather than electronic perturbation energies reported previously. © 1996 John Wiley & Sons, Inc. 相似文献
998.
Bridged 2,3-naphthalocyaninatoruthenium oligomers {[MacRu(L)] n } were synthesized and characterized using solid-state methods. For comparison, soluble t-butyl substituted phthalocyaninatoruthenium oligomers were prepared and their chain length examined by 1H NMR spectroscopy. The powder conductivities of all bridged compounds ([MacRu(L)] n ) were measured and the dependence of the conductivities on the bridging ligands is discussed. 相似文献
999.
研究了不同温度和不同光激发强度下激光分子束外延方法生长的ZnO薄膜样品的发光性能,发现YAG脉冲激光激发,强度超过一定值时会在长波方向上出现一个新的发光峰,此峰可能起源于电子-空穴的复合。室温下氙灯激发的光谱中可以看到峰值位于381nm的近带边紫外发射峰和位于450nm的强的蓝绿带发射,根据光致发光激发光谱的特征给出了一个简单的蓝光发射模型。对比YAG脉冲激光激发和氙灯激发得到的实验光谱,我们认为不同的光谱特征和样品发光的激发机制有关,紫外峰发射需激发强度超过一定值才能观察到,而蓝带发射则在一定的激发强度下迅速饱和。 相似文献
1000.
具有聚集诱导发光行为的环状多烯类分子 总被引:1,自引:1,他引:0
研究了ΔH-pyrans,fulvenes,siloles等环状多烯结构的小分子荧光染料在溶液,固态及薄层层析板上的荧光发射行为.与大多数传统的荧光染料小分子不同,这些多烯类荧光染料分子在稀溶液中基本没有荧光,而在聚集态下呈现非常明亮的荧光发射,同时伴随着荧光量子效率的大幅提高(聚集诱导发光).它们在薄层层析板上也具有很强的荧光发射.但当薄层层析板暴露于有机溶剂气氛下,荧光消失,离开有机溶剂气氛,荧光恢复,这一可逆过程并可多次重复.在固体状态,它们的荧光发射与聚集态结构密切相关.通过从无定型态到结晶态以及从一种结晶态到另一种结晶态的变化,可以有效的调节它们的固体荧光发射. 相似文献