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21.
Samik Gupta Anil Kumar Barik Sachindranath Pal Arijit Hazra Somnath Roy Ray J. Butcher Susanta Kumar Kar 《Polyhedron》2007
Four cis-dioxomolybdenum complexes of general formula [MoO2(Ln)EtOH] (n = 1–4) and one oxomolybdenum(IV) complex [MoO(L4)EtOH], with potentially tridentate Schiff bases derived from 5-methyl pyrazole-3-carbohydrazide and salicylaldehyde/substituted salicylaldehyde/o-hydroxy acetophenone have been prepared. The Mo(IV) complex is derived from the Mo(VI) dioxo complex by oxotransfer reaction with PPh3. The complexes are characterized by elemental analysis, electronic spectra, IR, 1H NMR, and by cyclic voltammetry. All the Mo(VI) species are crystallographically characterized. The complexes have a distorted octahedral structure in which the ligand behaves as a binegative donor one, leaving the pyrazole –N uncoordinated towards the metal center. It is also revealed from the crystal structure that the Mo(VI) center enjoys an NO5 donor environment. 相似文献
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In the present paper, we study a dynamic reaction model in which (i) the predator is provided with an alternative food in addition to the prey species, (ii) the predator is harvested, and (iii) a tax is imposed to regulate the system. The existence of possible steady states along with their local as well as global stability is discussed for both the exploited and unexploited systems. Boundedness of the system is also discussed. It is seen that the system undergoes a Hopf bifurcation by the addition of alternative prey and the criteria for the Hopf-bifurcation is also discussed. Optimal tax policy is discussed using Pontryagin’s maximal principle. Finally, some numerical simulations are given to show the consistency with theoretical analysis. 相似文献
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2-Phenylquinoline derivatives have been synthesized through the thermolysis of suitable enaminoimine hydrochiorides. 相似文献
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Kar Aishwarya S. Rao Ankita Sahu Manjulata Kumar Shiny S. Tomar B. S. 《Journal of Radioanalytical and Nuclear Chemistry》2017,314(3):1667-1674
Journal of Radioanalytical and Nuclear Chemistry - Plutonium recovery is inevitable from plutonium bearing alumina crucibles generated over the years as part of carbon analysis during chemical... 相似文献
26.
Nonlinear Dynamics - The article proposes a distributed attitude consensus algorithm for multi-agent rigid bodies on the tangent bundle $$\mathrm{TSO}(3)^N$$ . It is assumed that a directed fixed... 相似文献
27.
Kar’kin I. N. Kar’kina L E. Gornostyrev Yu. N. Korzhavyi A. P. 《Physics of the Solid State》2019,61(4):601-608
Physics of the Solid State - A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy... 相似文献
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Subhrakant Jena Kiran Devi Tulsiyan Dr. Rajiv K. Kar Dr. Hemanta K. Kisan Dr. Himansu S. Biswal 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(13):4373-4383
Designing a potential protein–ligand pair is pivotal, not only to track the protein structure dynamics, but also to assist in an atomistic understanding of drug delivery. Herein, the potential of a small model thioamide probe being used to study albumin proteins is reported. By monitoring the Förster resonance energy transfer (FRET) dynamics with the help of fluorescence spectroscopic techniques, a twofold enhancement in the FRET efficiency of 2-thiopyridone (2TPY), relative to that of its amide analogue, is observed. Molecular dynamics simulations depict the relative position of the free energy minimum to be quite stable in the case of 2TPY through noncovalent interactions with sulfur, which help to enhance the FRET efficiency. Finally, its application is shown by pairing thiouracils with protein. It is found that the site-selective sulfur atom substitution approach and noncovalent interactions with sulfur can substantially enhance the FRET efficiency, which could be a potential avenue to explore in the design of FRET probes to study the structure and dynamics of biomolecules. 相似文献
30.
Accurate determination of both fundamental and optical gap is necessary for designing molecules relevant for organic photovoltaics. Here, we study how range-separated density functionals reproduce frontier orbital energies, HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gaps, and optical gaps for molecules relevant for organic photovoltaics. In this study, we consider 12 different range-separated density functional for computing HOMO energy, HOMO–LUMO gap, and optical gap which are compared with available experimental and reported GW values. We found that the reproduction of desired photovoltaic properties primarily depend on range separation parameter. Moreover, the tested functionals are comparable with OT-BNL functional. 相似文献