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Aggregation‐induced emission (AIE) is a phenomenon where non‐luminescent compounds in solution become strongly luminescent in aggregate and solid phase. It provides a fertile ground for luminescent applications that has rapidly developed in the last 15 years. In this review, we focus on the contributions of theory and computations to understanding the molecular mechanism behind it. Starting from initial models, such as restriction of intramolecular rotations (RIR), and the calculation of non‐radiative rates with Fermi's golden rule (FGR), we center on studies of the global excited‐state potential energy surfaces that have provided the basis for the restricted access to a conical intersection (RACI) model. In this model, which has been shown to apply for a diverse group of AIEgens, the lack of fluorescence in solution comes from radiationless decay at a CI in solution that is hindered in the aggregate state. We also highlight how intermolecular interactions modulate the photophysics in the aggregate phase, in terms of fluorescence quantum yield and emission color. 相似文献
44.
Mary Marshall Zhaoguo Zhu Rachel Harris Prof. Dr. Kit H. Bowen Wei Wang Jie Wang Chu Gong Prof. Dr. Xinxing Zhang 《Chemphyschem》2021,22(1):5-8
Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH2, ThH4, and Th4H15, as nuclear fuels. Here, we report studies of the anion, ThH5−, by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH5− are 4.09 eV and 4.11 eV, respectively. These values and the agreement between theory and experiment facilitated the characterization of the structure of the ThH5− anion and showed its neutral counterpart, ThH5 to be a superhalogen. ThH5−, which exhibits a C4v structure with five Th−H single bonds, possesses the largest known H/M ratio among the actinide elements, M. The adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH5− and to confirm the existence of five Th−H single bonds in the ThH5− molecular anion. 相似文献
45.
Dr. Rachel Hevey 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(7):2240-2253
Glycans are well established to play important roles at various stages of infection and disease, and ways to modulate these interactions have been sought as novel therapies. The use of native glycan structures has met with limited success, which can be attributed to their characteristic high polarity (e.g., low binding affinities) and inherently poor pharmacokinetic properties (e.g., short drug–target residence times, rapid renal excretion), leading to the development of ′glycomimetics′. Fluorinated drugs have become increasingly common over recent decades, with fluorinated glycomimetics offering some unique advantages. Deoxyfluorination maintains certain electrostatic interactions, while concomitantly reducing net polarity through ′polar hydrophobicity′, improving residence times and binding affinities. Fluorination destabilizes the oxocarbenium transition state associated with metabolic degradation, and can restore exo- and endo-anomeric effects in C-glycosides and carbasugars. Lastly, it has shown great utility in radiotracer development and enhancement of antigenicity in glycan-based vaccines. Owing to synthetic challenges, fluorinated glycomimetics have been somewhat underutilized to date, but methodological improvements will advance their use in glycomimetic drugs. 相似文献
46.
Rachel A. Hegemann Laura M. Smith Alethea B.T. Barbaro Andrea L. Bertozzi Shannon E. Reid George E. Tita 《Physica A》2011,390(21-22):3894-3914
We propose an agent-based model to simulate the creation of street gang rivalries. The movement dynamics of agents are coupled to an evolving network of gang rivalries, which is determined by previous interactions among agents in the system. Basic gang data, geographic information, and behavioral dynamics suggested by the criminology literature are integrated into the model. The major highways, rivers, and the locations of gangs’ centers of activity influence the agents’ motion. We use a policing division of the Los Angeles Police Department as a case study to test our model. We apply common metrics from graph theory to analyze our model, comparing networks produced by our simulations and an instance of a Geographical Threshold Graph to the existing network from the criminology literature. 相似文献
47.
Lai Hong Wong Asier Unciti-Broceta Michaela Spitzer Rachel White Mike Tyers Lea Harrington 《Chemistry & biology》2013,20(3):333-340
Highlights? Growth arrest induced by human telomerase in yeast is chemically reversible ? Readout is sensitive to telomerase catalytic activity and telomere recruitment ? Three cell-permeable compounds also inhibit purified human telomerase ? Yeast can be successfully used to screen for human telomerase inhibitors 相似文献
48.
Yan Li Dr. Kazuki Fukushima Dr. Daniel J. Coady Dr. Amanda C. Engler Dr. Shaoqiong Liu Yuan Huang Dr. John S. Cho Dr. Yi Guo Dr. Lloyd S. Miller Dr. Jeremy P. K. Tan Dr. Pui Lai Rachel Ee Dr. Weimin Fan Prof. Yi Yan Yang Dr. James L. Hedrick 《Angewandte Chemie (International ed. in English)》2013,52(2):674-678
49.
Lu Cao Dehong Chen Rachel A. Caruso 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2013,125(42):11192-11197
50.
Torsten Kerber Rachel Nathaniel Kerber Xavier Rozanska Philippe Sautet Paul Fleurat‐Lessard 《Journal of computational chemistry》2013,34(13):1155-1163
We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al2Cl3Me3 on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so‐called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol?1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc. 相似文献