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101.
102.
Three prominant peaks are observed in Kα X-ray spectra of both Al and Si at energies below the characteristic Kα1,2 lines. These emission lines were produced by 30 MeV oxygen bombardment and recorded with a crystal spectrometer. The exact origin of these lines is not understood. 相似文献
103.
The mechanism of Lengyel, Li, Kustin, and Epstein (J. Am. Chem. Soc. 1996, 118, 3708) for the oscillatory chlorine dioxide-iodide reaction accurately models the reaction in closed and open systems. We investigated whether this mechanism minus the single reaction involving chlorine dioxide models the chlorite-iodide reaction equally well. It agrees qualitatively with clock reaction results. As for open system dynamics, the mechanism predicts the existence of two steady states and bistability in very nearly the same regions where these features are found experimentally in the pH range 2-4. A discrepancy in the range of bistability emerges as pH decreases, and it cannot be remedied by taking into account chlorous acid decomposition. That we were unable to locate an oscillatory region is of greater significance. Because the chlorite-iodide reaction is sensitive to mixing effects, we incorporated a two-parameter model of imperfect mixing but still found no oscillations at physically reasonable parameter values. These discrepancies strongly suggest that to obtain predictive utility for the chlorite-iodide reaction, revision of the chlorine dioxide-iodide mechanism is required. 相似文献
104.
The interaction between solitary wave solutions to a double sine-Gordon equation is examined numerically. Depending on the velocity, formation of breather-like modes or quasi solitonic behaviour are observed when a 2δ-kink interact with a 2π-antikink. As a result of collision between a (2π-2δ)-kink and a (2π-2δ)-antikink two 2δ-kink-antikink pairs always appear. 相似文献
105.
The threshold electron impact spectrum of argon has been obtained in the energy range 24–35 eV using the sulphur hexafluoride electron scavenging technique. Structure is observed which may be due to single excitation, double excitation and temporary negative ion states. 相似文献
106.
Bo Jakobsen Kristine Niss Claudio Maggi Niels Boye Olsen Tage Christensen Jeppe C. Dyre 《Journal of Non》2011,357(2):267-273
The phenomenology of the beta relaxation process in the shear-mechanical response of glass-forming liquids is summarized and compared to that of the dielectric beta process. Furthermore, we discuss how to model the observations by means of standard viscoelastic modeling elements. Necessary physical requirements to such a model are outlined, and it is argued that physically relevant models must be additive in the shear compliance of the alpha and beta parts. A model based on these considerations is proposed and fitted to data for Polyisobutylene 680. 相似文献
107.
Tage Christensen Bo Jakobsen Jon Papini Tina Hecksher Jeppe C. Dyre Niels Boye Olsen 《Journal of Non》2011,357(2):346-350
In order to describe relaxation the thermodynamic coefficient can be generalized into a complex frequency-dependent cross response function. We explore theoretically the possibility of measuring for a supercooled liquid near the glass transition. This is done by placing a thermistor in the middle of the liquid which itself is contained in a spherical piezoelectric shell. The piezoelectric voltage response to a thermal power generated in the thermistor is found to be proportional to but factors pertaining to heat diffusion and adiabatic compressibility κS(ω) do also intervene. We estimate a measurable piezoelectric voltage of 1 mV to be generated at 1 Hz for a heating power of 0.3 mW. Together with κS(ω) and the longitudinal specific heat cl(ω) which may also be found in the same setup a complete triple of thermoviscoelastic response functions may be determined when supplemented with shear modulus data. 相似文献
108.
Schweizer E Hoffmann-Röder A Olsen JA Seiler P Obst-Sander U Wagner B Kansy M Banner DW Diederich F 《Organic & biomolecular chemistry》2006,4(12):2364-2375
Two series of tricyclic inhibitors of the serine protease thrombin, imides (+/-)-1-(+/-)-8 and lactams (+/-)-9-(+/-)-13, were analysed to evaluate contributions of orthogonal multipolar interactions with the backbone C=O moiety of Asn98 to the free enthalpy of protein-ligand complexation. The lactam derivatives are much more potent and more selective inhibitors (K(i) values between 0.065 and 0.005 microM, selectivity for thrombin over trypsin between 361- and 1609-fold) than the imide compounds (Ki values between 0.057 and 23.7 microM, selectivity for thrombin over trypsin between 3- and 67-fold). The increase in potency and selectivity is explained by the favorable occupancy of the P-pocket of thrombin by the additional isopropyl substituent in the lactam derivatives. The nature of the substituent on the benzyl ring filling the D pocket strongly influences binding potency in the imide series, with Ki values increasing in the sequence: F < OCH2O < Cl < H < OMe < OH < N(pyr)< Br. This sequence can be explained by both steric fit and the occurrence of orthogonal multipolar interactions with the backbone C[double bond, length as m-dash]O moiety of Asn98. In contrast, the substituent on the benzyl ring hardly affects the ligand potency in the lactam series. This discrepancy was clarified by the comparison of X-ray structures solved for co-crystals of thrombin with imide and lactam ligands. Whereas the benzyl substituents in the imide inhibitors are sufficiently close (< or =3.5 Angstroms) to the C=O group of Asn98 to allow for attractive orthogonal multipolar interactions, the distances in the lactam series are too large (> or =4 Angstroms) for attractive dipolar contacts to be effective. 相似文献
109.
Hellman A Baerends EJ Biczysko M Bligaard T Christensen CH Clary DC Dahl S van Harrevelt R Honkala K Jonsson H Kroes GJ Luppi M Manthe U Nørskov JK Olsen RA Rossmeisl J Skúlason E Tautermann CS Varandas AJ Vincent JK 《The journal of physical chemistry. B》2006,110(36):17719-17735
Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N(2) dissociation, H(2) dissociation, and hydrogenation of the intermediate reactants. A complete kinetic model based on the most relevant elementary steps can be established for any given point along an industrial reactor, and the kinetic results can be integrated over the catalyst bed to determine the industrial reactor yield. We find that, given the present uncertainties, the rate of ammonia production is well-determined directly from our atomic-scale calculations. Furthermore, our studies provide new insight into several related fields, for instance, gas-phase and electrochemical ammonia synthesis. The success of predicting the outcome of a catalytic reaction from first-principles calculations supports our point of view that, in the future, theory will be a fully integrated tool in the search for the next generation of catalysts. 相似文献
110.
We describe our experiences with learning assessment in a new computational science program. We report on the development and pilot testing of assessment tools in both core and cognate courses. Specifically, we detail a diagnostic assessment that predicted success in our introductory computational science course with reasonable reliability; we give an account of our use of an existing assessment tool to investigate how introducing computational thinking in a cognate course influences learning of the traditional course material; and we discuss rubric development for project evaluation. 相似文献