全文获取类型
收费全文 | 184篇 |
免费 | 7篇 |
国内免费 | 17篇 |
专业分类
化学 | 186篇 |
晶体学 | 1篇 |
力学 | 2篇 |
综合类 | 3篇 |
数学 | 1篇 |
物理学 | 15篇 |
出版年
2024年 | 1篇 |
2022年 | 14篇 |
2021年 | 22篇 |
2020年 | 1篇 |
2019年 | 10篇 |
2018年 | 11篇 |
2017年 | 9篇 |
2016年 | 13篇 |
2015年 | 5篇 |
2014年 | 9篇 |
2013年 | 24篇 |
2012年 | 4篇 |
2011年 | 7篇 |
2010年 | 3篇 |
2009年 | 6篇 |
2008年 | 8篇 |
2007年 | 6篇 |
2006年 | 13篇 |
2005年 | 5篇 |
2004年 | 9篇 |
2003年 | 3篇 |
2002年 | 7篇 |
2001年 | 4篇 |
2000年 | 1篇 |
1999年 | 4篇 |
1998年 | 3篇 |
1996年 | 2篇 |
1994年 | 1篇 |
1993年 | 1篇 |
1984年 | 2篇 |
排序方式: 共有208条查询结果,搜索用时 31 毫秒
11.
Wiesław Sulkowski Anna Sułkowska Viatsheslav Kireev 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1-4)
Abstract The presence of trace of chlorine in poly(diorganophosphazenes) [-N=P(OR)2-]., where R = C2H5, CH2CF3, C2F5, C4H5, C6H13, C8H17, C12H25, CH2C6H5 in many cases leads to the substantial changes of their physicochemical properties and limits application possibilities of this class of polymers especial for the medical materials. Despite the optimization of reaction conditions for each nucleophilic alkoxy substituent, the obtained poly(dia1koxyphosphaenes) exhibited some physicochemical anomalies. 相似文献
12.
Abstract We used canonical correlation analysis to examine the multivariate association between two distinct data sets commonly measured or calculated for approximately 600 chemicals: (1) measured or calculated values of select physieochemical properties (i.e., K ow, boiling point, heat of vaporization, molecular weight, water solubility, molecular volume, hydrogen bonding potential, and vapor pressure) and (2) calculated algorithmically-derived variables (i.e., topological and neighborhood indices derived from graph theory). Canonical correlation analysis identified eight highly significant associations between linear combinations of graph-theoretic variables and linear combinations of physicochemical properties. The set of graph theoretic variables was significantly related to all physieochemical properties, explaining 55% to 99% of the variation in these properties. 相似文献
13.
This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test. This method was developed to screen data-poor cosmetic ingredient chemicals for eye irritancy potential, which is based upon exclusion rules of five physicochemical properties – molecular weight (MW), hydrophobicity (log P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA) and polarizability (Pol). These rules were developed using the ADMET Predictor software and a dataset of 917 eye irritant chemicals. The dataset was divided into 826 (90%) chemicals used for training set and 91 (10%) chemicals used for external validation set (every 10th chemical sorted by molecular weight). The sensitivity of these rules for the training and validation sets was 72.3% and 71.4%, respectively. These rules were also validated for their specificity using an external validation set of 2011 non-irritant chemicals to the eye. The specificity for this validation set was revealed as 77.3%. This method facilitates rapid screening and prioritization of data poor chemicals that are unlikely to be tested for eye irritancy in the Draize test. 相似文献
14.
Mohamed Nedjhioui Jean Paul Canselier Aicha Bensmaili 《Journal of Dispersion Science and Technology》2013,34(9):1333-1341
Aqueous solutions containing sodium dodecyl sulphate, xanthan gum, and salt were characterized by ionic conductivity, viscosity, and surface tension methods. A preliminary experimental study was performed to evaluate the effect of the mixture compositions on the surface behavior of the mixed polymer/surfactant systems under different solution conditions. An experimental design using response surface method (RSM) was then applied to assess factors interactions and empirical models regarding the physicochemical responses variables (i.e., conductivity, surface tension and viscosity). The main effects of the three independent factors: SDS concentration (x1), NaCl concentration (x2) and xanthan concentration (x3) were determined using in particular a D-optimal design. The results show an important effect of the factors on responses; they also indicate that the synergetic action of surfactant, electrolyte and biopolymer greatly influences these properties. Analysis of variance (ANOVA) showed high variance coefficient (R 2 ) values, thus, ensuring a satisfactory adjustment of the second-order regression model with the experimental data. 相似文献
15.
Bing Niu Yuhuan Jin Lin Lu Kaiyan Fen Lei Gu Zhisong He Wencong Lu Yixue Li Yudong Cai 《Molecular diversity》2009,13(3):313-320
The knowledge of whether one enzyme can interact with a small molecule is essential for understanding the molecular and cellular
functions of organisms. In this paper, we introduce a classifier to predict the small molecule– enzyme interaction, i.e.,
whether they can interact with each other. Small molecules are represented by their chemical functional groups, and enzymes
are represented by their biochemical and physicochemical properties, resulting in a total of 160 features. These features
are input into the AdaBoost classifier, which is known to have good generalization ability to predict interaction. As a result,
the overall prediction accuracy, tested by tenfold cross-validation and independent sets, is 81.76% and 83.35%, respectively,
suggesting that this strategy is effective. In this research, we typically choose interactions between small molecules and
enzymes involved in metabolism to ultimately improve further understanding of metabolic pathways. An online predictor developed
by this research is available at .
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
16.
17.
Physicochemical Properties and Complex Formation Abilities of Large-Ring Cyclodextrins 总被引:2,自引:0,他引:2
Haruhisa Ueda 《Journal of inclusion phenomena and macrocyclic chemistry》2002,44(1-4):53-56
Large-ring cyclodextrins (LR-CD) are cyclic -1,4-glucanscomposed of nine to more than several hundred glucopyranose units. The firstdefinitive evidence for the existence of LR-CD with a degree of polymerization between 9and 13 was reported in 1965. That LR-CD study did not reveal anything that attracted attention. LR-CD with a degree of polymerization between 9 and 31 were isolated andcharacterized during the past decade, and so began to attract considerable attention. This mini-review summarizes the findings of LR-CD with regard to the potentialfor host-guest interactions and corresponding applications. 相似文献
18.
The sulfonamide core in compounds is effective synthons, which offer exciting perspectives in chemotherapeutic and pharmacological research. In this study, we investigated the molecular interaction of potent sulfonamide derivatives (SDs), 2-benzenesulfonamido-3-methylbutyric acid (BSB) and tetraaquabis{3-methyl-2-[(phenylsulfonyl)amino]butanoate}copper(II) (Cu-BSB), with cationic surfactants, cetyltrimethyl ammonium bromide (CTAB) and ethylhexadecyl dimethyl ammonium bromide (EHDAB), using UV-visible spectroscopy and steady-state fluorescence measurements. Various mathematical models were applied to quantify the effect of cationic surfactants on physicochemical characteristics of BSB and Cu-BSB. These interactions were confirmed by estimating the partition coefficient (Kx), binding capacities (Kb), Stern-Volmer quenching constant (Ksv), and related Gibbs free energies (ΔGb). The in-depth mechanism revealed that the binding mode in SD–surfactants combinational system is spontaneous and quenching exists in static mode initiated by ground-state complex formation. We believe that the true knowledge of host–guest interaction mechanisms concerning model membrane with entrapped moiety can help in better understanding of molecular recognition in related phospholipid membrane models. 相似文献
19.
聚甲氧基二甲醚的合成及其物理化学性质表征 总被引:1,自引:0,他引:1
聚甲氧基二甲醚的合成及其物理化学性质表征 《燃料化学学报》2017,45(7):837-845
聚甲氧基二甲醚(H3CO(CH2O)nCH3, PODEn或DMMn, n ≥ 2)具有独特的物理化学性质;作为一种柴油添加剂,可以有效提高油品燃烧效率并达到节能减排的目的。首先合成了一系列聚合度n为2、3、4和5单一组分的聚甲氧基二甲醚,采用NMR、FT-IR、Raman和DFT计算等手段对每个聚甲氧基二甲醚单体的化学结构进行表征,并对其在298.15-323.15K温度的密度和黏度进行了测试。结果表明,聚甲氧基二甲醚的密度和黏度随着温度的升高而逐渐降低,随着聚合度的增加而逐渐升高。同时,聚甲氧基二甲醚PODEn(n =2-5)的闪点和倾点以及溶解热和凝固热均随着聚合度的增加而提高。 相似文献
20.
Perfluoropolyether (PFPE)‐based thermoplastic fluoropolymers are synthesized by A2 + B2 step‐growth polymerization between PFPE‐diyne and fluorinated diazides. This versatile method allows synthesizing PFPE‐based materials with tunable physicochemical properties depending on the exact nature of the fluorinated segment of the diazide precursor. Semicrystalline or amorphous materials endowed with high thermostability (≈300 °C under air) and low glass transition temperature (≈−100 °C) are obtained, as confirmed by differential scanning calorimetry, thermogravimetry, and rheometry. Step‐growth polymerizations can be copper‐catalyzed but also thermally activated in some cases, thus avoiding the presence of copper residues in the final materials. This strategy opens up new opportunities to easily access PFPE‐based materials on an industrial scale. Furthermore, a plethora of developments can be envisioned (e.g., by adding a third trifunctional component to the formulations for the synthesis of PFPE‐based elastomers).