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991.
Oprea TI 《Journal of computer-aided molecular design》2002,16(5-6):325-334
The new drug discovery paradigm is based on high-throughput technologies, both with respect to synthesis and screening. The progression HTS hits lead series candidate drug marketed drug appears to indicate that the probability of reaching launched status is one in a million. This has shifted the focus from good quality candidate drugs to good quality leads. We examined the current trends in lead discovery by comparing MW (molecular weight), LogP (octanol/water partition coefficient, estimated by Kowwin [17]) and LogSw (intrinsic water solubility, estimated by Wskowwin [18]) for the following categories: 62 leads and 75 drugs [11]; compounds in the development phase (I, II, III and launched), as indexed in MDDR; and compounds indexed in medicinal chemistry journals [ref. 20], categorized according to their biological activity. Comparing the distribution of the above properties, the 62 lead structures show the lowest median with respect to MW (smaller) and LogP (less hydrophobic), and the highest median with respect to LogSw (more soluble). By contrast, over 50% of the medicinal chemistry compounds with activities above 1 nanomolar have MW > 425, LogP > 4.25 and LogSw < -4.75, indicating that the reported active compounds are larger, more hydrophobic and less soluble when compared to time-tested quality leads. In the MDDR set, a progressive constraint to reduce MW and LogP, and to increase LogSw, can be observed when examining trends in the developmental sequence: phase I, II, III and launched drugs. These trends indicate that other properties besides binding affinity, e.g., solubility and hydrophobicity, need to be considered when choosing the appropriate leads. 相似文献
992.
Magnus Holmgren Thomas Svensson Erland Johnson Klas Johansson 《Accreditation and quality assurance》2005,10(5):208-213
This paper presents the experiences of calculation and reporting uncertainty of measurement in fatigue testing. Six Nordic laboratories performed fatigue tests on steel specimens. The laboratories also reported their results concerning uncertainty of measurement and how they calculated it. The results show large differences in the way the uncertainties of measurement were calculated and reported. No laboratory included the most significant uncertainty source, bending stress (due to misalignment of the testing machine, incorrect specimens and/or incorrectly mounted specimens), when calculating the uncertainty of measurement. Several laboratories did not calculate the uncertainty of measurement in accordance with the Guide to the Expression of Uncertainty in Measurement (GUM) [1]. 相似文献
993.
Poly(urethane-oxazolidone) were synthesized by reacting isocyanate-terminated oxazolidone with hydroxy-telechelic poly(tetramethylene oxide) (PTMO). The molar ratios of the reactants were varied to get polymers of varying oxazolidone and urethane compositons. The polymers were characterized by DSC, FTIR, XRD, dynamic mechanical thermal analysis and chemical analyses. An increase in the concentration of urethane and oxazolidone groups caused a decrease in tensile strength and elongation of the poly(urethane-oxazolidone). The polymers possessed crystallites of PTMO whose melting transition temperature decreased on enhancing the oxazolidone concentration. The polymers exhibited thermo-responsive shape memory properties, which was confirmed and quantified by cyclic tensile tests. The influence of oxazolidone modification and the consequent soft/hard segment variation on the thermal, mechanical, dynamic-mechanical and shape recovery properties of the resultant polymers was investigated. The oxazolidone moities conferred enhanced shape recovery and shape fixity to the polyurethane. 相似文献
994.
995.
抗癌药物与DNA作用的电化学研究进展 总被引:13,自引:0,他引:13
针对当前电化学研究领域中的热门课题——DNA的电化学研究,阐述了与DNA的电化学研究相关的理论基础,其中包括作用机理和作用模式等,概述了其近几年的研究进展,并在此基础上对抗癌药物与DNA的相互作用的电化学研究工作特别是该研究的潜在应用,即抗癌药物的新型筛选方法——电化学筛选方法进行了介绍。 相似文献
996.
利用漆酚缩甲醛(PUF)和三氯化镧在非水热溶剂中反应制得漆酚缩甲醛镧配合物(PUFLa),IR、XPS和TG表征结果表明:三氯化镧中La^3 与漆酚缩甲醛中酚羟基上的氧形成了配位键;在La^3 的作用下,PUF上的侧链进一步交联聚合。PUFLa在亚硫酸钠水溶液中能引发催化甲基丙烯酸甲酯聚合。通过正交实验设计考察了PUFLa用量、反应温度、反应时间、单体甲基丙烯酸甲酯用量和亚硫酸钠浓度对单体转化率的影响。结果表明。反应温度和反应时间是影响单体转化率的主要因素。PUFLa还具有良好的耐热性和抗溶剂性。 相似文献
997.
Navzer D. Sachinvala David L. Winsor Dharnidhar V. Parikh Harry H. Solhjoo Douglas Parks Tyrone L. Vigo Eugene J. Blanchard Noelie R. Bertoniere 《先进技术聚合物》2002,13(1):66-79
Non‐woven composite insulation materials were generated from cotton, kenaf, jute, polyester, polypropylene, sucrose‐based epoxy formulations, and aluminum foil. The needlepunched fiber batts were rendered flame resistant by use of inorganic reagents and urea. To discover suitable epoxy formulations to bind the cellulose fibers to themselves or to dissimilar surfaces and to make flexible composites, a comparison of the performance of the known epoxy allyl sucroses (EAS), epoxy crotyl sucroses (ECS), and diglycidyl ether of bisphenol‐A (DGEBA) was made. The epoxies were cured with commercial diethylenetriamine (DETA), and UNIREZs‐2142 and 2355®, to discover a formulation with the following characteristics: (a) low cure temperature; (b) low Young's moduli and glass transition temperatures of cured thermosets for flexible composites; (c) ample bond strength between the fabric and the bonded surfaces; and (d) non‐cytotoxicity and non‐mutagenicity of the epoxies. Based on results following these criteria, EAS was selected, and the formulation comprising EAS and UNIREZ‐2355® was deemed suitable to bind fiber batts to surfaces of any type and geometry. ASTM guidelines were used to construct a wooden frame cube (heat box) for the simultaneous rapid screening of cellulosic fiber batts and composites. The new materials were compared against R‐19 fiberglass insulation for their ability to resist heat flow (denoted by relative R‐values) and time taken to approach thermal equilibrium. Plain non‐woven cellulosic fiber batts showed relative R‐values of 4.0 °F ft2 hr/Btu per inch thickness (0.27 K m2/W per cm), and took about 2 hr to establish equilibrium heat flow. Commercial fiberglass batts showed relative R‐valuesof 2.2 per in (0.15 per cm) and took 1 hr to attain equilibrium heat flow. When 6.25 in (15.9 cm) thick batts of fiberglass were needle punched to a thickness of 1 in (2.54 cm), relative R‐values and equilibrium heat flow times were 4.0 per in (0.27 per cm) and 2 hr, respectively. This denoted that the densities and thermal resistances of non‐conducting materials are raised concurrently. Anisotropic heat flow behavior was observed in cellulosic fiber composites with aluminum foil (shiny side out) bonded on one side. It depended upon whether the aluminum foil side or the fibers side faced the heat source. In the latter orientation the aluminum acted as a heat sink, and in the former orientation the foil acted as a poor heat reflector. The poor performance of these insulation composites was related to the fact that aluminum was directly bonded to the fiber batts and was acting as a heat conductor. When cellulose fiber shims (spacers) were placed between the fiber batts and the aluminum foil, the R‐values of the composites were comparable to those of plain batts but the times taken to approach thermal equilibrium increased to >3 hr, denoting that the foil was acting more as a reflector and less as a conductor. Copyright © 2001 John Wiley & Sons, Ltd. 相似文献
998.
In this paper, an interactive paired comparison simplex based method formultipleobjectivelinearprogramming (MOLP) problems is developed and compared to other interactive MOLP methods. Thedecisionmaker (DM)'s utility function is assumed to be unknown, but is an additive function of his known linearized objective functions. A test for utilityefficiency for MOLP problems is developed to reduce the number of efficient extreme points generated and the number of questions posed to the DM. The notion of strength ofpreference is developed for the assessment of the DM's unknown utility function where he can express his preference for a pair of extreme points as strong, weak, or almost indifferent. The problem of inconsistency of the DM is formalized and its resolution is discussed. An example of the method and detailed computational results comparing it with other interactive MOLP methods are presented. Several performance measures for comparative evaluations of interactive multiple objective programming methods are also discussed.All rights reserved. This study, or parts thereof, may not be reproduced in any form without written permission of the authors. 相似文献
999.
1000.
Mirjam S. Studer Roland Künzli Reto Maier Michael W. I. Schmidt Rolf T. W. Siegwolf Ivan Woodhatch 《Isotopes in environmental and health studies》2017,53(3):286-297
Plant–soil interactions are recognized to play a crucial role in the ecosystem response to climate change. We developed a facility to disentangle the complex interactions behind the plant–soil C feedback mechanisms. The MICE (‘Multi-Isotope labelling in a Controlled Environment’) facility consists of two climate chambers with independent control of the atmospheric conditions (light, CO2, temperature, humidity) and the soil environment (temperature, moisture). Each chamber holds 15 plant–soil systems with hermetical separation of the shared above ground (shoots) from the individual belowground compartments (roots, rhizosphere, soil). Stable isotopes (e.g. 13C, 15N, 2H, 18O) can be added to either compartment and traced within the whole system. The soil CO2 efflux rate is monitored, and plant material, leached soil water and gas samples are taken frequently. The facility is a powerful tool to improve our mechanistic understanding of plant–soil interactions that drive the C cycle feedback to climate change. 相似文献