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N. Lichtenberg R. Menges V. Ageev A. A. Paul George P. Heimer D. Imhof K. Lawonn 《Computer Graphics Forum》2018,37(3):379-390
The surface of a molecule holds important information about the interaction behavior with other molecules. In dynamic folding or docking processes, residues of amino acids with different properties change their position within the molecule over time. The atoms of the residues that are accessible to the solvent can directly contribute to binding interactions, while residues buried within the molecular structure contribute to the stability of the molecule. Understanding patterns and causality of structural changes is important for experts in the pharmaceutical domain, e.g., in the process of drug design. We apply an iterative computation of the Solvent Accessible Surface in order to extract virtual layers of a molecule. The extraction allows to track the movement of residues in the body of the molecule, with respect to the distance of the residue to the surface or the core during dynamics simulations. We visualize the obtained layer information for the complete time span of the molecular dynamics simulation as a 2D‐map and for individual time‐steps as a 3D‐representation of the molecule. The data acquisition has been implemented alongside with further analysis functionality in a prototypical application, which is available to the public domain. We underline the feasibility of our approach with a study from the pharmaceutical domain, where our approach has been used for novel insights into the folding behavior of μ‐conotoxins. 相似文献
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P. Vázquez P. Hermosilla V. Guallar J. Estrada A. Vinacua 《Computer Graphics Forum》2018,37(3):391-402
The analysis of protein‐ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space hungry, often encode a low number of different properties. In this paper we present a system for compact 2D visualization of molecular simulations. It purposely omits most spatial information and presents physical information associated to single molecular components and their pairwise interactions through a set of 2D InfoVis tools with coordinated views, suitable interaction, and focus+context techniques to analyze large amounts of data. The system provides a wide range of motifs for elements such as protein secondary structures or hydrogen bond networks, and a set of tools for their interactive inspection, both for a single simulation and for comparing two different simulations. As a result, the analysis of protein‐ligand interactions of Molecular Simulation trajectories is greatly facilitated. 相似文献
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B. Gobbo D. Balsamo M. Mauri P. Bajardi A. Panisson P. Ciuccarelli 《Computer Graphics Forum》2019,38(3):609-621
In this paper we present Top Tom, a digital platform whose goal is to provide analytical and visual solutions for the exploration of a dynamic corpus of user‐generated messages and media articles, with the aim of i) distilling the information from thousands of documents in a low‐dimensional space of explainable topics, ii) cluster them in a hierarchical fashion while allowing to drill down to details and stories as constituents of the topics, iii) spotting trends and anomalies. Top Tom implements a batch processing pipeline able to run both in near‐real time with time stamped data from streaming sources and on historical data with a temporal dimension in a cold start mode. The resulting output unfolds along three main axes: time, volume and semantic similarity (i.e. topic hierarchical aggregation). To allow the browsing of data in a multiscale fashion and the identification of anomalous behaviors, three visual metaphors were adopted from biological and medical fields to design visualizations, i.e. the flowing of particles in a coherent stream, tomographic cross sectioning and contrast‐like analysis of biological tissues. The platform interface is composed by three main visualizations with coherent and smooth navigation interactions: calendar view, flow view, and temporal cut view. The integration of these three visual models with the multiscale analytic pipeline proposes a novel system for the identification and exploration of topics from unstructured texts. We evaluated the system using a collection of documents about the emerging opioid epidemics in the United States. 相似文献
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基于VRML-JAVA的虚拟现实及其协同环境的开发 总被引:9,自引:5,他引:9
虚拟现实技术对于制造业信息化有着重要意义。为建立开放技术标准之上的可视化装配系统,该文对基于VRML-JAVA的虚拟现实技术在工程设计领域的应用进行了研究,提出一种新型的Web环境下3D交互仿真结构,复杂的运算和仿真在服务器上进行,从而实现服务器端装配模型和客户端显示模型的分离。并在此基础之上提出协同环境开发的系统结构。该模型不仅可用于网络环境下的可视化装配,也适合于其他领域基于Web的科学可视化。 相似文献
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《Journal of Visual Languages and Computing》2013,24(6):472-482
In this paper, we present a simplified 3D particle system and fast translation algorithm we have designed and implemented to generate real-time animated particle emitter fountains choreographed by a classical music. The approach we used to translate and map the controlling information into the musical fountain animation is also introduced, as well as the process to build the physical model of the music fountains. A proof of concept is implemented to demonstrate the main system's aspects, its feasibility, and that it has met the system's design goals. Moreover, it shows that is possible to observe visual patterns that match the theme of the musical composition, as an example of how the system can be used not only for visual appreciation and entertainment, but also as a possible support tool for music composition. We have also conducted a user study as an evaluation of the system. The results of this have provided us with positive and useful feedback on the effectiveness of our visual mappings as well as further directions to explore. 相似文献
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Yan Zhang Sheela Surisetty Christopher Scaffidi 《Journal of Visual Languages and Computing》2013,24(5):313-326
Visual languages have been widely used to help people create animation programs. However, current programming environments lack features supporting efficient code exploration and program comprehension, particularly for understanding relationships among parts of animation programs. In this paper, we present novel interactive visualizations aimed at helping people to understand animation programs. We conducted an empirical study to evaluate the impact of these visualizations on programmer comprehension of the code, showing that our approach enabled programmers to comprehend more information with less effort and in less time. This result is potentially significant because it demonstrates an approach for helping users to explore and understand animation code. We anticipate that this approach could be applied in a wide variety of animation programming tools, which could ease common animation programming tasks that require understanding code. 相似文献