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1.
The π–π interactions between CO2 and three aromatic molecules, namely benzene (C6H6), pyridine (C5H5N), and pyrrole (C4H5N), which represent common functional groups in metal‐organic/zeoliticimidazolate framework materials, were characterized using high‐level ab initio methods. The coupled‐cluster with single and double excitations and perturbative treatment of triple excitations (CCSD(T)) method with a complete basis set (CBS) was used to calibrate Hartree–Fock, density functional theory, and second‐order M?ller–Plesset (MP2) with resolution of the identity approximation calculations. Results at the MP2/def2‐QZVPP level showed the smallest deviations (only about 1 kJ/mol) compared with those at the CCSD(T)/CBS level of theory. The strength of π–π binding energies (BEs) followed the order C4H5N > C6H6 ~ C5H5N and was roughly correlated with the aromaticity and the charge transfer between CO2 and aromatic molecule in clusters. Compared with hydrogen‐bond or electron donor–acceptor interactions observed during BE calculations at the MP2/def2‐QZVPP level of theory, π–π interactions significantly contribute to the total interactions between CO2 and aromatic molecules. © 2013 Wiley Periodicals, Inc.  相似文献   
2.
The program VinaMPI has been developed to enable massively large virtual drug screens on leadership‐class computing resources, using a large number of cores to decrease the time‐to‐completion of the screen. VinaMPI is a massively parallel Message Passing Interface (MPI) program based on the multithreaded virtual docking program AutodockVina, and is used to distribute tasks while multithreading is used to speed‐up individual docking tasks. VinaMPI uses a distribution scheme in which tasks are evenly distributed to the workers based on the complexity of each task, as defined by the number of rotatable bonds in each chemical compound investigated. VinaMPI efficiently handles multiple proteins in a ligand screen, allowing for high‐throughput inverse docking that presents new opportunities for improving the efficiency of the drug discovery pipeline. VinaMPI successfully ran on 84,672 cores with a continual decrease in job completion time with increasing core count. The ratio of the number of tasks in a screening to the number of workers should be at least around 100 in order to have a good load balance and an optimal job completion time. The code is freely available and downloadable. Instructions for downloading and using the code are provided in the Supporting Information. © 2013 Wiley Periodicals, Inc.  相似文献   
3.
A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm–1) and systems: XH3 (D3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH4 (D4h) with Y = C, Si, and Ge, conformers of RDX, SN2 and E2 reactions, [W(dppe)2(NNC5H10)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc.  相似文献   
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Employing actinic light to alter/stabilise a particular thermodynamic phase via the photo-isomerisation of the constituent molecules is an interesting tool to investigate soft matter from a new dimension. This article focuses on our recent results on several aspects of these non-equilibrium phase transitions, which are isothermal in nature. We specifically discuss (i) the influence of different parameters, such as confinement, applied electric field, pressure etc., on the dynamics associated with both the photochemical transition driving the equilibrium nematic to the non-equilibrium isotropic phase and the thermal back relaxation recovering the nematic phase, (ii) unique light-driven disorder–order transition in a reentrant system, (iii) dynamic self-assembly of the smectic A phase, which is stabilised only in the presence of actinic light, (iv) novel temperature-intensity phase diagrams and an example of primary and secondary photo-ferroelectric effects in an antiferroelectric smectic C system. These results highlight the fact that the actinic light can be used as a new tool to study phase transitions and the associated critical phenomena that could also bring about effects that are not seen in equilibrium situations.  相似文献   
6.
在当前环境问题日益严峻情况下,绿色智能制造受到广泛关注。在动态柔性作业车间基础上考虑不同机器状态下的能耗情况、机器使用节能方法,构建以极小化总能耗、最大完工时间、机器总负荷和产品质量稳定性为目标的高维多目标绿色动态柔性作业车间调度模型,并设计改进的灰狼优化IMOGWO算法求解该问题。首先,采用反向学习初始化种群策略,以扩大种群多样性;然后,依据多目标问题和标准GWO算法的特点提出多级官员领导机制,并引入POX交叉和逆序变异算子;最后,改进精英保留策略用于多目标优化算法。为证明算法的有效性,设计两组仿真实验分别对三种算法进行比较。实验结果表明,运用本文改进的IMOGWO算法求解多目标问题有更好的收敛性和分布性。  相似文献   
7.
Plasma wakefield accelerators offer accelerating and focusing electric fields three to four orders of magnitude larger than state-of-the-art radiofrequency cavity-based accelerators. Plasma photocathodes can release ultracold electron populations within such plasma waves and thus open a path toward tunable production of well-defined, compact electron beams with normalized emittance and brightness many orders of magnitude better than state-of-the-art. Such beams will have far-reaching impact for applications such as light sources, but also open up new vistas on high energy and high field physics. This paper reviews the innovation of plasma photocathodes, and reports on the experimental progress, challenges, and future prospects of the approach. Details of the proof-of-concept demonstration of a plasma photocathode in 90° geometry at SLAC FACET within the E-210: Trojan Horse program are described. Using this experience, alongside theoretical and simulation-supported advances, an outlook is given on future realizations of plasma photocathodes such as the upcoming E-310: Trojan Horse-II program at FACET-II with prospects toward excellent witness beam parameter quality, tunability, and stability. Future installations of plasma photocathodes also at compact, hybrid plasma wakefield accelerators, will then boost capacities and open up novel capabilities for experiments at the forefront of interaction of high brightness electron and photon beams.  相似文献   
8.
This paper establishes the global existence and high-gain stabilization of a nonlinear axially moving beam with control input at the free boundary. A high-gain controller based on the transverse velocity feedbacks of the moving beam at the free end is designed. The existence and uniqueness of the solution depending on the initial values continuously for the resulting closed-loop system are established by invoking the Faedo–Galerkin approximation approach. Then constructing a novel energy-like function, the explicit exponential decay rate of the closed-loop system is obtained via a generalized Gronwall-type integral inequality.  相似文献   
9.
高温气冷堆是国际公认的固有安全性高的反应堆堆型。针对高温气冷堆包覆颗粒燃料引入的燃料组件的双重非均匀性以及棱柱式堆芯布置的非均匀性和强空间耦合效应,提出基于蒙特卡罗均匀化-确定论输运方法的RMC-SaraGR程序系统作为棱柱式高温气冷堆的核设计程序。基于日本棱柱式高温气冷堆临界实验装置VHTRC基准题,针对此套核设计程序系统开展了均匀化模型研究和初步验证。研究结果表明,基于蒙特卡罗均匀化方法,采用全堆模型、合适的能群结构和分区方式产生组件群常数,并经过超级等效均匀化方法进行等效均匀化修正,可以保证堆芯多群均匀计算具有较高的计算精度。  相似文献   
10.
A novel and suitable energy-dispersive X-ray fluorescent (EDXRF) device, currently at the prototype stage, the Project OXIRIS (Orthovoltage X-Ray–Induced Radiation System), is presented for the simultaneous detection and treatment of cancer diseases. Monte Carlo simulation and experimental results of EDXRF signals from a small deep artificial tumor consisting of a solution of gold nanoparticles bio-targeted and immersed in a tissue-bioequivalent matrix are presented and compared. Briefly, the device consists of a dynamic orthovoltage X-ray fluence concentration coupled to confocal with an EDXRF system along with a sample holder for 3D scanning; all integrated and controlled by a dedicated software capable of controlling the whole operation functionalities: the X-ray source, the rotating arm, the sample holder, and the detection system. The software also includes dedicated subroutines for X-ray fluorescent spectra processing to correlate K-lines signal at each acquisition position with the corresponding high atomic number elements' concentration to produce a 3D distribution according to the user-defined grid. The confocal configuration ensures that the detected signal comes exclusively from the excited volume as defined by the bulk of the focal spot. Hence, the 3D image is achieved by scanning the sample holder through the movement of the sample-carrier stretcher moved by step motors in the 3 coordinated axes. The feasibility of the proposed methodology and the design of the prototype have been successfully demonstrated experimentally, targeting gold nanoparticles in water-equivalent phantoms.  相似文献   
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