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101.
利用原子电性作用矢量(Atomic electro-negativity interaction vector,AEIV)和原子杂化状态指数(Atomic hybridization state index,AHSI)对萜类化合物中的C原子进行结构表征并与其核磁共振碳谱(13C NMR)建立了优良的定量构谱相关(QSSR)模型.其中29个单萜类化合物中的290个C原子建模的计算值经留一法(Leave-one-out,LOO)交互校验(Cross-validation,CV)预测值的复相关系数(R)分别为0.9900和0.9867,进一步使用倍半萜、二萜、三萜化合物分子中65个C原子的13C NMR化学位移值来检测该模型的稳定性,模型预测值和观测值间复相关系数(R)为0.9777,取得了令人满意的结果. 相似文献
102.
103.
Paolo Calvini Andrea Gorassini Giorgio Luciano Enrico Franceschi 《Vibrational Spectroscopy》2006,40(2):177-183
Cellulose paper (Whatman no.1, chromatographic grade) was oxidised with 0.1 M sodium metaperiodate at different oxidation levels (0–11 days at room temperature), and analysed with FTIR before and after chemical treatments (reduction, further oxidation, alkaline hydrolysis). The deconvolution of infrared data allowed us to verify that periodate oxidises cellulose in isolated domains, leading to the decrease of crystallinity, in agreement with the results of wide angle X-ray scattering (WAXS). In particular, the alkaline hydrolysis (β-alkoxy fragmentation) followed by mild acid treatment removed the oxidised groups and recovered most of the crystallinity of cellulose, as determined by the FTIR crystallinity index. 相似文献
104.
Macroporous chitosan membranes were prepared by using NaCl particles porogen and genipin as cross-linking agent. For characterization and sorption behavior comparison, other genipin cross-linked chitosan membranes were prepared by either freeze drying or by using silica particles as porogen. The mean pore diameter, the porosity, the crystallinity index (CrI) as well as the effect of the drying procedures of these chitosan membranes were examined. NaCl reduced the CrI of the chitosan membrane. The oven drying (OD) procedure decreased the mean pore diameter, the porosity, and increased the CrI of the chitosan membranes when compared with the vacuum drying (VD) procedure. The heat treatment of chitosan membrane in aqueous NaOH to attract silica porogen increased the CrI of the membrane. Under the same conditions, the membranes prepared with NaCl had better sorption performance on RR 189 and Cu2+ than other membranes. The maximum sorption capacity (qe) reached 1836.17 mg RR 189/g chitosan and 151.98 mg Cu2+/g chitosan. The pore diameter (dpore) of the membranes was much larger than the diameter of the adsorbate molecules (dadsorbate), such that the ratio of dpore/dadsorbate had little influence on qe. The porosity and the amorphous extent of the membranes were almost the same on qe. When using tyrosinase catalyzing, the hydrocaffeic acid (HCA) grafted on the NaCl treated chitosan membrane was almost 10 times more than on chitosan beads. The chitosan membrane prepared with NaCl can be used as a good adsorbent with high loading capacity for implanting molecules (such as ligands, enzymes, etc.) on. 相似文献
105.
键连接性指数的建构及其在有机体系中的应用研究 总被引:3,自引:0,他引:3
以化学键为基础建构了键连接性指数及分子键连接性指数,该指数同时考虑顶 点原子的化学特征及键的性质.对于任意化学键,键连接性指数Si=1+△I/R·[( Z1-h1)m2/n1+(Z2-h2)m1/n2],分子键连接性指数S为∑i=1^m√Si或∑i=1^m1/√ Si,其中,Z1,Z2为化学键键连原子的价电子数;n1,n2成键原子的价层最高主量 子数;m1,m2为成键原子的氧化数;h1,h2为与成键原子相连的氢原子个数;△I 为成键原子的电负性差(△I≥0);R为化学键的相对键长.与以顶点为基础的价连 接性指数不同,该指数不仅能方便而有效地应用于饱和碳氢体系亦能有效地应用于 含多重键的不饱和体系及含杂原子的有机体系.研究了饱和碳氢体系标准生成焓, 不饱和碳氢体系和酮、醚、酯体系在水中的溶解度和辛醇/水分配系数,卤代甲烷 体系的标准生成焓,卤代苯体系辛醇/水分配系数,均取得比较满意的结果。 相似文献
106.
Relationship between topochemical indices and anti-HIV-1 (HTLV-III) inhibitory activity of 1-alkoxy-5-alkyl-6-(arylthio)uracils
has been studied. Superadjacency, an adjacency-cum-distance-based, topochemical index and Wiener’s, a distance-based, topochemical
index were calculated for a set of 36 1-alkoxy-5-alkyl-6-(arylthio)uracils. Resulting data were analyzed and suitable models
were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each of the
compounds using these models and compared with the reported anti-HIV-1 activity. High accuracy of prediction was observed
using these models. Statistical analysis revealed significance of the proposed models as well as a lack of correlation between
the topochemical indices employed for the chosen data set. 相似文献
107.
脂肪族胺、醇和醚的气相质子亲合能(PA)与N, O原子所带电荷(qx)以及烷基的极化效应指数(PEI)的关系可表示为其中a、b、c为系数。回归分析结果表明, 上式较好地表达了脂肪族胺、醇和醚的气相碱性变化规律。 相似文献
108.
For a connected graph G we denote by d(G,k) the number of vertex pairs at distance k. The Hosoya polynomial of G is H(G,x) = ∑k≥0 d(G,k)xk. In this paper, analytical formulae for calculating the polynomials of armchair open‐ended nanotubes are given. Furthermore, the Wiener index, derived from the first derivative of the Hosoya polynomial in x = 1, and the hyper‐Wiener index, from one‐half of the second derivative of the Hosoya polynomial multiplied by x in x = 1, can be calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
109.
用定量体积排除色谱方法研究了过渡金属Fe(Ⅲ)、Co(Ⅲ)、Cu(Ⅱ)、Ni(Ⅱ)的乙酰丙酮螯合物在四氢呋喃溶液中的加合和缔合行为。在溶液中乙酰丙酮钴(Ⅲ)以单个螯合物分子的形式存在,乙酰丙酮铜(Ⅱ)和乙酰丙酮铁(Ⅲ)与溶剂加合生成加合物,乙酰丙酮铁(Ⅲ)除加合物外还存在缔合度为2-10的多分散缔合物,乙酰丙酮镍(Ⅱ)水合物在四氢呋喃中产生了加合交换作用,同时存在缔合度为6左右的缔合物。色谱数据给出了螯合物、加合物及缔合物 相似文献
110.
The resistance distance r
ij
between two vertices v
i
and v
j
of a (connected, molecular) graph G is equal to the resistance between the respective two points of an electrical network, constructed so as to correspond to G, such that the resistance of any two adjacent points is unity. We show how the matrix elements r
ij
can be expressed in terms of the Laplacian eigenvalues and eigenvectors of G. In addition, we determine certain properties of the resistance matrix R=||r
ij
||.
AcknowledgementsThis research was supported by the Natural Science Foundation of China and Fujian Province, and by the Ministry of Sciences, Technologies and Development of Serbia, within Project no. 1389. The authors thank Douglas J. Klein (Galveston) for useful comments. 相似文献