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91.
Cadars S Sein J Duma L Lesage A Pham TN Baltisberger JH Brown SP Emsley L 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2007,188(1):24-34
The robustness of the refocused INADEQUATE MAS NMR pulse sequence for probing through-bond connectivities has been demonstrated in a large range of solid-state applications. This pulse sequence nevertheless suffers from artifacts when applied to multispin systems, e.g. uniformly labeled (13)C solids, which distort the lineshapes and can potentially result in misleading correlation peaks. In this paper, we present a detailed account that combines product-operator analysis, numerical simulations and experiments of the behavior of a three-spin system during the refocused INADEQUATE pulse sequence. The origin of undesired anti-phase contributions to the spectral lineshapes are described, and we show that they do not interfere with the observation of long-range correlations (e.g. two-bond (13)C-(13)C correlations). The suppression of undesired contributions to the refocused INADEQUATE spectra is shown to require the removal of zero-quantum coherences within a z-filter. A method is proposed to eliminate zero-quantum coherences through dephasing by heteronuclear dipolar couplings, which leads to pure in-phase spectra. 相似文献
92.
Bumhee Lim Yangyang Cheng Takehiro Kato Anh-Tuan Pham Eliott Le Du Abhaya Kumar Mishra Elija Grinhagena Dimitri Moreau Naomi Sakai Jerome Waser Stefan Matile 《Helvetica chimica acta》2021,104(8):e2100085
Thiol-mediated uptake is emerging as method of choice to penetrate cells. This study focuses on irreversible covalent inhibitors of thiol-mediated uptake. High-content high-throughput screening of the so far largest collection of hypervalent iodine reagents affords inhibitors that are more than 250 times more active than Ellman’s reagent and rival the best dynamic covalent inhibitors. Comparison with other irreversible reagents reveals that inhibition within one series follows reactivity, whereas inhibition across series deviates from reactivity. These trends support that molecular recognition, besides dynamic covalent exchange, contributes significantly to thiol-mediated uptake. The most powerful inhibitors besides the best hypervalent iodine reagents were Fukuyama’s nosyl protecting group and super-cinnamaldehydes that have been introduced as irreversible activators of the pain receptor TRPA1. Considering that several viruses use different forms of thiol-mediated uptake to enter cells, the identification of new irreversible inhibitors of thiol-mediated uptake is of general interest for the discovery of new antivirals. 相似文献
93.
Thuan Nguyen Ngoc Ngan Nguyen Thi Kuo Ping-Chung Trinh Nguyen Thi Nu Thien Le Trung Mai Dam Sao Tuan Nguyen Ngoc Tan Le Van Thang Tran Dinh 《Chemistry of Natural Compounds》2021,57(6):1104-1106
Chemistry of Natural Compounds - 相似文献
94.
Cellulose - The paper is a review on the extraction processes of cellulosic fibers from flax and hemp. The two lignocellulosic crops have a long history of use by humans for extraction of the bast... 相似文献
95.
Aromatic Homologation by Non‐Chelate‐Assisted RhIII‐Catalyzed CH Functionalization of Arenes with Alkynes
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Manh V. Pham Prof. Dr. Nicolai Cramer 《Angewandte Chemie (International ed. in English)》2014,53(13):3484-3487
Larger condensed arenes are of interest owing to their electro‐ and photochemical properties. An efficient synthesis is the catalyzed aromatic annulation of a smaller arene with two alkyne molecules. Besides difunctionalized starting materials, directed C? H functionalization can be used for such aromatic homologation. However, thus far the requirement of either pre‐functionalized substrates or suitable directing groups were limiting this approach. Herein, we describe a rhodium(III)‐catalyzed method allowing the use of completely unbiased arenes and internal alkynes. The reaction works best with copper(II) 2‐ethylhexanoate and decabromodiphenyl ether as the oxidant combination. This aromatic annulation tolerates a variety of functional groups and delivers homologated condensed arenes. Aside from simple benzenes, naphthalenes and higher condensed arenes provide access to highly substituted and highly soluble acenes structures having important electronic and photophysical properties. 相似文献
96.
Dr. Thanh V. Nguyen Prof. Michael S. Sherburn 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(46):14991-14995
Shallow methylene‐bridged cavitands appended with simple H‐bond donor/acceptor groups are shown to bind aspirin. The structural features needed in a synthetic receptor for aspirin binding are defined. 相似文献
97.
Carbaborane‐Substituted 1,2,3‐Triphospholanes and 1‐Aza‐2,5‐diphospholane: New Synthetic Approaches
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Dr. Anika Kreienbrink Sarah Heinicke Thi Thuy Duong Pham Dr. René Frank Dr. Peter Lönnecke Prof. Dr. Evamarie Hey‐Hawkins 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(5):1434-1439
New phosphorus‐containing, five‐membered P,P,P and P,N,P heterocycles were synthesized and fully characterized. The P,P,P heterocycles, 1,2,3‐triphospholanes, can be synthesized by two different facile pathways, whereas the P,N,P compound, a 1‐aza‐2,5‐diphospholane, can only be obtained with silylamine. 相似文献
98.
Elemental Sulfur Disproportionation in the Redox Condensation Reaction between o‐Halonitrobenzenes and Benzylamines
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Dr. Thanh Binh Nguyen Dr. Ludmila Ermolenko Dr. Pascal Retailleau Dr. Ali Al‐Mourabit 《Angewandte Chemie (International ed. in English)》2014,53(50):13808-13812
The disproportionation of elemental sulfur at moderate temperatures is investigated in the redox condensation involving o‐halonitrobenzenes 1 and benzylamines 2 . As a redox moderator, elemental sulfur plays the dual role of both electron donor and acceptor, generating its lowest and highest oxidation states: S?2 (sulfide equivalent) in benzothiazole 3 and S+6 (sulfate equivalent) in sulfamate 4 , and filling the electron gap of the global redox condensation process. Along with this process, a cascade of reactions of reduction of the nitro group of 1 , oxidation of the aminomethyl group of 2 , metal‐free aromatic halogen substitution, and condensation finally led to 2‐arylbenzothiazoles 3 . 相似文献
99.
Huynh Phuong Truc Tran Trinh Pham Ngoc Dinh Binh Thanh Nguyen Linh Thi Truc Truong Loan Thi Hong Tran Anh Tuan Ho Dung Manh Van Nguyen Dong 《Journal of Radioanalytical and Nuclear Chemistry》2020,324(2):663-671
Journal of Radioanalytical and Nuclear Chemistry - The aim of this study was to find trace elements that increase risk of breast cancer based on the deviation of the concentration of trace elements... 相似文献
100.
Son Tung Ngo Trung Hai Nguyen Nguyen Thanh Tung Pham Cam Nam Khanh B. Vu Van V. Vu 《Journal of computational chemistry》2020,41(7):611-618
Determination of the ligand-binding affinity is an extremely interesting problem. Normally, the free energy perturbation (FEP) method provides an appropriate result. However, it is of great interest to improve the accuracy and precision of this method. In this context, temperature replica exchange molecular dynamics implementation of the FEP computational approach, which we call replica exchange free energy perturbation (REP) was proposed. In particular, during REP simulations, the system can easily escape from being trapped in local minima by exchanging configurations with high temperatures, resulting in significant improvement in the accuracy and precision of protein–ligand binding affinity calculations. The distribution of the decoupling free energy was enlarged, and its mean values were decreased. This results in changes in the magnitude of the calculated binding free energies as well as in alteration in the binding mechanism. Moreover, the REP correlation coefficient with respect to experiment ( RREP = 0.85 ± 0.15 ) is significantly boosted in comparison with the FEP one ( RFEP = 0.64 ± 0.30 ). Furthermore, the root-mean-square error (RMSE) of REP is also smaller than FEP, RMSEREP = 4.28 ± 0.69 versus RMSEFEP = 5.80 ± 1.11 kcal/mol, respectively. © 2019 Wiley Periodicals, Inc. 相似文献