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121.
Boron nitride (BN) nanohorns were synthesized by arc-melting YB6 powders. Method, and atomic structure models for BN nanohorns encaging Y@B36N36 were proposed from high-resolution electron microscopy. The molecular mechanics calculation indicated that BN clusters with metal atoms would be stabilized by being encaged in double-walled BN nanohorns. 相似文献
122.
A nest-shaped cluster [(C4H9)4N]2[WOSe3Cu3Br1.67Cl1.33] (1) and a cage-shaped cluster [(C4H9)4N]3[WSe4Cu3Br2Cl2] (2) were synthesized and their structures were determined by single-crystal X-ray diffraction. It was found that cluster 1 showed better optical limiting properties under an 8 ns pulsed laser at 532 nm but poorer optical limiting properties under a 35 ps pulsed laser compared with its analogue [(C4H9)4N]2[MoOS3Cu3BrCl2]. The influence of the peripheral ligands of the cluster to the optical limiting properties was also discussed. 相似文献
123.
124.
群集技术初探 总被引:1,自引:0,他引:1
许泳 《四川师范大学学报(自然科学版)》1998,21(3):354-356
介绍了当前计算机界比较流行的群集技术,阐述了它的作用及原理,并且对几家大公司的群集技术产品作了一一介绍 相似文献
125.
Gerd Meyer Prof. Dr. 《无机化学与普通化学杂志》2008,634(15):2729-2736
126.
Quantum chemical methods are becoming ever more prevalent for assessing surface interactions of different molecules using cluster models and semi-empirical, ab initio Hartree–Fock and density functional theory (DFT) studies considering the standard potential energy surfaces. Examination of the efficacy of some pyridine derivatives to counter aluminium corrosion in hydrochloric acid using ab initio and semi-empirical quantum chemical deductions and its comparison with the available experimental data forms the basis of this research. It is believed that the inhibition efficiency has lucid correlation with the total energy of inhibitor molecules and highest occupied molecular orbital energy levels calculated by DFT study methods and thus the adsorption energy for the pyridine on Al1, Al5, Al14, Al18 and Al26 clusters are determined to assess the convergence of the results with respect to size of the cluster. Subsequently, Al26 is used for the inhibitor/aluminium cluster interface investigations. Results highlight the reaction between pyridine molecules and appropriately active sites such as corners and steps or kinks and screw dislocations towards which pyridine molecules are attracted as is evident from a three times rise in adsorption energy from (−35) to (−107) kJ mol−1. Therefore, inhibition mechanism is primarily associated with local properties. Interactions take place between the surface defect and the nitrogen group of the pyridine molecule however, the possibility of ion pair formation between protonated pyridine and chloride ion and its influence on the general adsorption of pyridine on aluminium is also examined. The interaction energies of pyridine and aluminium cluster with the natural bond orbital are also reported. 相似文献
127.
《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(30):8842-8846
Lithium hydride (LiH) has a strong effect on iron leading to an approximately 3 orders of magnitude increase in catalytic ammonia synthesis. The existence of lithium–iron ternary hydride species at the surface/interface of the catalyst were identified and characterized for the first time by gas‐phase optical spectroscopy coupled with mass spectrometry and quantum chemical calculations. The ternary hydride species may serve as centers that readily activate and hydrogenate dinitrogen, forming Fe‐(NH2)‐Li and LiNH2 moieties—possibly through a redox reaction of dinitrogen and hydridic hydrogen (LiH) that is mediated by iron—showing distinct differences from ammonia formation mediated by conventional iron or ruthenium‐based catalysts. Hydrogen‐associated activation and conversion of dinitrogen are discussed. 相似文献
128.
甲烷氧化偶联反应(OCM)是天然气直接转化利用的重要途径之一.该反应通过甲烷和氧气在催化剂作用下一步将甲烷直接转化为乙烯等具有高附加值的产品,避免了涉及高能耗过程的合成气间接路径,不仅有可能减少中间副产物的生成,还有可能大大提升整个过程的能源利用效率.因此,研究OCM反应具有十分重要的实际意义.目前氧化镧基催化剂具有良好的催化活性、产物选择性和热稳定性,但在OCM反应中产品收率仍未能达到工业应用的要求,因而近几十年来高效OCM催化剂的研发一直是研究热点.实验发现,锶掺杂氧化镧催化剂具有更为优异的催化性能,主要表现在具有比纯氧化镧催化剂更高的催化活性和产物选择性,但对于锶掺杂的影响机制仍然缺乏系统的理论研究.目前普遍认为,甲烷活化是OCM反应的第一步,也是决速步,这主要是由于C?H键活化需要越过很高的能垒,因此往往需要很高的温度.本文主要采用团簇模型,通过密度泛函理论计算来研究OCM反应中锶掺杂对氧化镧催化剂上甲烷活化性能的影响及其作用原理.本文构建了八种锶掺杂的氧化镧团簇作为该催化剂模型,可分为没有自由基性质的团簇(LaSrO2(OH),La2SrO4,La3SrO5(OH),La5SrO8(OH))和具有自由基性质的团簇(LaSrO3,La2SrO4(OH),La3SrO6,La5SrO9).我们计算了甲烷在这些锶掺杂氧化镧团簇上Sr?O和La?O酸碱对位点以及氧自由基活性位点上的活化机制,以研究锶掺杂对OCM反应活性的影响,并与我们前期计算的纯氧化镧团簇上甲烷活化性能进行了对比.通过计算甲烷在不同锶掺杂氧化镧团簇上的物理和化学吸附能、活化能垒以及甲基自由基的脱附能,发现锶掺杂氧化镧团簇上的甲烷活化在热力学和动力学上都要比纯氧化镧团簇上更为有利.对于具有相同金属原子数目的团簇,甲烷在La?O上活化的能垒大小为:化学计量比的La?Sr?O团簇<非化学计量比的La?Sr?O团簇<化学计量比的La?O团簇;而甲烷在Sr?O上活化的能垒大小依次是:化学计量比的La?Sr?O团簇<非化学计量比的La?Sr?O团簇.给定一个锶掺杂氧化镧团簇,甲烷在不同活化位点上的活化能垒大小通常是:O·<相似文献
129.
The title compound [K([2,2,2]crypt)]12[Sn9]2[Sn9HgSn9] has been obtained by reaction of elemental mercury with the binary phase K4Sn9 in ethylenediamine after addition of [2,2,2]crypt and layering with toluene. The X‐ray single crystal analysis shows that the compound consists of two isolated Sn9 clusters and two Sn9 clusters connected by a mercury atom. 相似文献
130.
The structural and magnetic properties of Ta-doped Ca4Mn3−xTaxO10 (0≤x≤0.3) compounds have been investigated. Structural refinement indicates that the Ta doping maintains the orthorhombic layered perovskite structure with space group Pbca as Ca4Mn3O10 but induces an increase in both unit cell volume and octahedral distortion. The magnetization measurements reveal that the magnetization first increases and reaches to maximum for the x=0.1 sample and then gradually decreases with the increase of Ta content. There appear short-range ferromagnetic (FM) clusters in all the doped samples, which are caused by the double-exchange interaction between Mn4+ and Mn3+ that is induced by the charge compensation effect. As x is higher than 0.1, the overall results show evidence for the gradual appearance of a cluster glass behavior. When x increases to 0.3, the long-range antiferromagnetic (AFM) ground state is melted into the short-range magnetically ordered regions due to the increase of Ta5+ and Mn3+ at the expense of Mn4+. The competition between AFM regions and FM clusters makes the short-range magnetic components frustrate when the temperature falls to a frustrating point, and thus cluster glass transition occurs. 相似文献