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1.
A procedure for calculating the efficiency at which electrons are captured into axial channeling with a realistic axis potential is discussed. That region in the space of the electron's total transverse energy E and angular momentum L (integrals of motion) which corresponds to stable bound states of the electron with an atomic row is found. The temperature dependence of the capture coefficient is analyzed. As the crystal temperature is increased, the capture coefficient decreases, to a particularly noticeable extent for beams making a small angle with the crystallographic axis and for crystals having a high atomic number z.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 69–74, May, 1988. 相似文献
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We have developed a novel regioselective method for synthesis of substituted spiro([1]benzopyran-2,4'-(1'H)pyrimidine)-2'-(3'H)thiones and spiro([1]benzopyran-2,4'-(1'H)pyrimidin)-2'-(3'H)ones having one or two hydroxyl groups on the benzene ring. 相似文献
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E. A. Krasnokutskaya Yu. A. Lesina D. A. Gorlushko V. D. Filimonov 《Russian Journal of Organic Chemistry》2005,41(6):855-859
The results of reactions of a series of aromatic substrates with iodine, iodine(I) chloride, and N-iodosuccinimide in solution and solid phase were compared for the first time. In all cases, the general relations holding in the iodination process were similar. Iodine(I) chloride was found to chlorinate anthracene. A high efficiency of solid-phase iodination of β-diketones was demonstrated using dibenzoylmethane as an example.__________Translated from Zhurnal Organicheskoi Khimii, Vol. 41, No. 6, 2005, pp. 876–880.Original Russian Text Copyright © 2005 by Krasnokutskaya, Lesina, Gorlushko, Filimonov. 相似文献
4.
V. A. Filimonov 《Russian Physics Journal》1981,24(2):194-197
The model of one-boson exchange is used to calculate the spin-orbit component of the -nucleus and nucleon-nucleus optical potential. For the hyperon, the spin-orbit interaction is approximately an order of magnitude weaker than for the nucleon.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 102–105, February, 1981. 相似文献
5.
P.V. Pogodin A.A. Lagunin D.A. Filimonov M.C. Nicklaus V.V. Poroikov 《SAR and QSAR in environmental research》2019,30(10):759-773
ABSTRACTExisting data on structures and biological activities are limited and distributed unevenly across distinct molecular targets and chemical compounds. The question arises if these data represent an unbiased sample of the general population of chemical-biological interactions. To answer this question, we analyzed ChEMBL data for 87,583 molecules tested against 919 protein targets using supervised and unsupervised approaches. Hierarchical clustering of the Murcko frameworks generated using Chemistry Development Toolkit showed that the available data form a big diffuse cloud without apparent structure. In contrast hereto, PASS-based classifiers allowed prediction whether the compound had been tested against the particular molecular target, despite whether it was active or not. Thus, one may conclude that the selection of chemical compounds for testing against specific targets is biased, probably due to the influence of prior knowledge. We assessed the possibility to improve (Q)SAR predictions using this fact: PASS prediction of the interaction with the particular target for compounds predicted as tested against the target has significantly higher accuracy than for those predicted as untested (average ROC AUC are about 0.87 and 0.75, respectively). Thus, considering the existing bias in the data of the training set may increase the performance of virtual screening. 相似文献
6.
Borodina Y Rudik A Filimonov D Kharchevnikova N Dmitriev A Blinova V Poroikov V 《Journal of chemical information and computer sciences》2004,44(6):1998-2009
A new approach is described that is able to predict the most probable metabolic sites on the basis of a statistical analysis of various metabolic transformations reported in the literature. The approach is applied to the prediction of aromatic hydroxylation sites for diverse sets of substrates. Training is performed using the aromatic hydroxylation reactions from the Metabolism database (Accelrys). Validation is carried out on heterogeneous sets of aromatic compounds reported in the Metabolite database (MDL). The average accuracy of prediction of experimentally observed hydroxylation sites estimated for 1552 substrates from Metabolite is 84.5%. The proposed approach is compared with two electronic models for P450 mediated aromatic hydroxylation: the oxenoid model using the atomic oxygen and the model using the methoxy radical as a model for the heme active oxygen species. For benzene derivatives, the proposed method is inferior to the oxenoid model and as accurate as the methoxy-radical model. For hetero- and polycyclic compounds, the oxenoid model is not applicable, and the statistical method is the most accurate. Broad applicability and high speed of calculations provide the basis for using the proposed statistical approach for high-throughput metabolism prediction in the early stages of drug discovery. 相似文献
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