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I. Belda X. Llorà E. Giralt 《Soft Computing - A Fusion of Foundations, Methodologies and Applications》2006,10(4):295-304
One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress
in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design
are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology
for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design,
based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the
evolutionary algorithms implemented. 相似文献
3.
Michael Anthony Puso Tod A. Laursen 《International journal for numerical methods in engineering》2002,54(8):1161-1194
In this work, a method is developed for smoothing three‐dimensional contact surfaces. The method can be applied to both regular and irregular meshes. The algorithm employs Gregory patches to interpolate finite element nodes and provide tangent plane continuity between adjacent patches. The resulting surface interpolation is used to calculate gaps and contact forces, in a variationally consistent way, such that contact forces due to normal and frictional contact vary smoothly as slave nodes transition from one patch to the next. This eliminates the ‘chatter’ which typically occurs in a standard contact algorithm when a slave node is situated near a master facet edge. The elimination of this chatter provides a significant improvement in convergence behaviour, which is illustrated by a number of numerical examples. Furthermore, smoothed surfaces also provide a more accurate representation of the actual surface, such that resulting stresses and forces can be more accurately computed with coarse meshes in many problems. This fact is also demonstrated by the numerical examples. Published in 2002 by John Wiley & Sons, Ltd. 相似文献
4.
显式BEZIER三角曲面的构造及其在离散数据插值中的应用 总被引:1,自引:0,他引:1
本文较系统地讨论了显式Bezier三角曲面的Clough-Tocher分割构造方法,并从工程应用角度提出了一种准C‘连续的Bezier三角曲面。由这种准C‘连续的Bezier三角曲面,通过进一步求解整体C‘连续的Bezier三角曲面在解决3D离散数据的曲面插值中取得了较好的应用效果。 相似文献
5.
Piasecki Thomas M.; Jorenby Douglas E.; Smith Stevens S.; Fiore Michael C.; Baker Timothy B. 《Canadian Metallurgical Quarterly》2003,11(4):276
Five parameters of postcessation smoking withdrawal variability derived from clinical data (T. M. Piasecki, D. E. Jorenby, S. S. Smith, M. C. Fiore, & T. B. Baker, 2003a, 2003b) were predicted from baseline measures and pharmacotherapy assignment. Smokers who were more dependent, older, and high in negative affect reported more severe withdrawal. Women, heavier smokers, and those with a history of depression reported more variable symptoms. Smokers treated with nicotine patch, bupropion, or both reported less severe withdrawal than did those given placebo, but medication did not affect the slope of symptoms over time, day-to-day variability of symptoms, or the size of acute changes in symptoms associated with lapses to smoking. Prior research has shown that these symptom facets predict later relapse: thus, current pharmacotherapies may aid cessation by diminishing withdrawal severity, but they do not affect all clinically important aspects of withdrawal. (PsycINFO Database Record (c) 2010 APA, all rights reserved) 相似文献
6.
TTI hydraulics and erosion control laboratory research field performance of erosion-control blankets
Storm water management issues facing the Texas Department of Transportation in the late 1980s led to the development of a coordinated research program with the Texas Transportation Institute. Researchers developed methodologies for evaluating the field performance of various erosion control technologies of the most widely used products within the Department's construction and maintenance operations. From these methodologies, the Hydraulics and Erosion Control Laboratory was designed and constructed. Currently, participants include private industry (manufacturers of erosion control products), transportation researchers (TTI), and the public sector (TxDOT).The results reported in this paper reflect 2 years of erosion-control blanket research. The study objectives were to determine the effectiveness of erosion-control blankets on the growth of warm-season perennial grasses and their ability to prevent sediment loss in a sloped condition.The laboratory simulates the highway environment with the sloped plots (6 m in width) located on an earthen embankment that is 300 m in length and 6.75 m in height (94 ft. by 22 ft., vertically). A randomized experimental design was replicated on two soil types (sand and clay) for each slope condition (3:1 or 2:1) with a control.In general, the results indicate better combined results relating to sediment retention and vegetation establishment performance for erosion-control blankets on sandy soils (noncohesive) regardless of slope condition (3:1 or 2:1) or material type. A minimum of 50% more sediment was retained on the sandy treatment plots and a 45% more vegetation coverage was achieved compared with the control plots. When analyzed by material type related to performance, excelsior, synthetic blends, and straw/coconut blends performed the best. For clay soils (cohesive), regardless of slope condition (3:1 or 2:1), the combined results indicate a minimum of 75% more sediment was retained and a minimum of 5% more vegetation establishment was achieved compared with the control plots. When analyzed by material type related to performance, excelsior, straw, and straw/coconut blends performed the best. 相似文献
7.
Aiming at the requirements of high-resolution imaging and high integration of the blast furnace radar,this paper presents a method for designing a wideband microstrip array antenna,which broadens the antenna bandwidth through the design of parasitic patches and air layers.By combining multi-input multi-output (MIMO) radar and synthetic aperture radar (SAR) imaging principles,a linear MIMO array is designed,and a near-field simulation imaging experiment is performed on the simulated feed line through the wave number domain imaging algorithm.Simulation results show that the gain of the main lobe of the antenna can reach 14.05 dBi,the reflection coefficient is less than -10 dB,the absolute bandwidth is 5.25 GHz,the operating frequency is 20.67~25.92 GHz,and the range resolution is increased to 3 cm compared with the existing blast furnace radar.The average error of the azimuth direction of the simulated material line imaging is 0.008 m,and the range direction is 0.0011 m.Compared with the traditional microstrip array antenna,this antenna effectively widens the bandwidth,and the range resolution is higher than that of the traditional blast furnace radar.It can accurately obtain the shape information on the simulated material line,and has an engineering application value for blast furnace surface monitoring. 相似文献
8.
基于MODIS - NDVI 数据,辅以线性回归法与分段线性回归法,并借助ArcGIS 软件,对辽宁
省2000—2014 年植被覆盖的动态演变过程进行分析。结果表明: ( 1) 时间上,辽宁省植被NDVI 在年
际尺度上呈现出明显的增大趋势,2005 年出现突变,多年平均NDVI 值为0. 496; 春季、夏季、秋季
以及植被生长季NDVI 突变年份分别为2006 年、2005 年、2009 年和2004 年,秋季波动变化的突变点
明显滞后; 植被生长最旺盛的季节为夏季,且集中于8 月。( 2) 空间上,辽宁省植被覆盖具有明显的
地域性差异,呈现出东部高、中西部低的分布特征; 辽宁省植被覆盖优良区与辽东山地的界限基本吻
合,植被覆盖贫乏区主要集中在朝阳市和阜新市的东北部地区。( 3) 辽宁省植被覆盖程度呈山地阴坡
高于阳坡的形态,并且植被覆盖程度最好的坡向为北偏西方向。( 4) 2000—2014 年辽宁省植被覆盖度
整体以维持现状和轻微改善为主,保持不变的区域集中于中东部地区,辽阳市与沈阳市一带有轻微退
化现象,辽西北地区改善情况较为明显。 相似文献
9.
Consequences of different cutting regimes on regrowth and nutrient stoichiometry of Sparganium erectum L. and Potamogeton natans L. 下载免费PDF全文
Aquatic vegetation forms an essential component in freshwater ecosystems but due to changed environmental and anthropogenic conditions often needs management to reduce nuisance for human land‐use. In this paper, the authors looked at the regrowth of two macrophyte species (Potamogeton natans and Sparganium erectum) in two lowland rivers under different cutting treatments. After an initial cross‐sectional transect was manually removed from bank to bank at the beginning of the growth season, a monthly repetitive removal of biomass in plots on that transect was done during the rest of the growth season (testing frequency of mowing). Additional new transects were also cut in subsequent months (testing timing of mowing). Finally, biomass was repetitively removed in plots in those additional transects too (testing frequency of mowing × timing of mowing). The biomass at the end of the growth season was analysed for C, N, P, and Si. It was demonstrated that timing and frequency of vegetation cutting has an important effect on the capacity and rate of species' recovery and therefore on the efficiency of the applied management. Nutrient stoichiometry of the regrown biomass was directly affected by cutting. Caused by differences in the applied timing and frequency of the cutting, C/N and N/P ratios and BSi concentrations were highly variable. Yet, overall, there was a clear tendency towards a higher C/N ratio and BSi concentration and lower N/P ratio in biomass that recovered after cutting. This human impact on the quantity and quality of autochthonous organic matter may have knock‐on effects on the decomposers food web and mineralization process. 相似文献
10.
为研究拆坝对河流生态系统造成的影响,从短期和长期两个时间尺度综合分析了河流水文情势、地形地貌、岸边带植物、鱼类和底栖动物等关键生态因子对拆坝的响应,并总结了目前拆坝对生态系统影响的两种主要评估方法。认为根据实际拆坝情况进行评估和基于数值模型进行预测两种评估方法中,实地观测是最直接、最有说服力的研究方法,但受成本和一些不可控因素限制;数值模拟具有速度快、费用低、无比尺影响等优点,可对拆坝影响进行预测,为管理者提供参考,但精度和准确性有待提高。指出后续研究中应综合考虑拆坝过程中各生态因子间的耦合效应,需对不同拆坝时机和分阶段拆坝方式对河流生态系统的影响进行深入研究。 相似文献