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1.
The classical rules for Cope rearrangements predict a transition state with chair form to be favored over the boat form. On the other hand, bridged homotropylidenes, which allow only a boat-form transition state by steric reasons, have extremely low barriers. A controversy about the correct pathway and the different possible intermediates and transition states of the reaction has gone on for years. In this work, the hypersurfaces of barbaralane, in comparison with the boat- and chair-form of hexa-1,5-diene, are computed by the ab inito CASSCF (6,6)/6-31G** method starting with UMP2/6-31G** natural orbitals (NO's). All three hypersurfaces show characteristic features, and, moreover differ from each other. A hitherto undiscussed intermediate, bicyclo[2.2.0]hexane, was localized on the boat-hexa-1,5-diene pathway. So it is noteworthy that our transition state for the boat-hexa-1,5-diene does not correspond to the transition states found by other authors for this conformation. The computed enthalpies of activation of boat- and chair-hexa-1,5-diene, and barbaralane are in good agreement with the experimental data. 相似文献
2.
The exciton-exciton interaction is investigated for spatially indirect excitons in coupled quantum wells. The Hartree-Fock and Heitler-London approaches are improved by a full two-exciton calculation including the van der Waals effect. Using these potentials for the singlet and triplet channel, the two-body scattering matrix is calculated and employed to derive a modified relation between exciton density and blue shift. Such a relation is of central importance for gauging exciton densities on the way toward Bose condensation. 相似文献
3.
P. Thomsen-Schmidt K. Hasche G. Ulm K. Herrmann M. Krumrey G. Ade J. Stümpel I. Busch S. Schädlich A. Schindler W. Frank D. Hirsch M. Procop U. Beck 《Applied Physics A: Materials Science & Processing》2004,78(5):645-649
High-accuracy film thickness measurements in the range below 100 nm can be made by various complex methods like spectral ellipsometry (SE), scanning force microscopy (SFM), grazing incidence X-ray reflectometry (GIXR), or X-ray fluorescence analysis (XRF). The measurement results achieved with these methods are based on different interactions between the film and the probe. A key question in nanotechnology is how to achieve consistent results on a level of uncertainty below one nanometre with different techniques.Two different types of thickness standards are realised. Metal film standards for X-ray techniques in the thickness range 10 to 50 nm are calibrated by GIXR with monochromatised synchrotron radiation of 8048 eV. The results obtained at four different facilities show excellent agreement. SiO2 on Si standards for SE and SFM in the thickness range 6 to 1000 nm are calibrated by GIXR with monochromatised synchrotron radiation of 1841 eV and with a metrological SFM. Consistent results within the combined uncertainties are obtained with the two methods. Surfaces and interfaces of both types of standards are additionally investigated by transmission electron microscopy (TEM). PACS 61.10.Kw; 68.55.Jk; 06.20.Fn; 06.60.Mr; 07.79.Lh 相似文献
4.
W. Schindler 《Computational Geometry》1994,4(6):327-343
Stochastic simulations on manifolds usually are traced back to
n via charts. If a group G is acting on a manifold M and if the respective distribution v is invariant under this group action then in many cases of practical interest there exists a more convenient approach which uses equivariant mappings. The concept of equivariant mappings will be discussed intensively at the instance of the Grassman manifold in which case G equals the orthogonal group. Further advantages of this concept will be demonstrated by applying it to a probabilistic problem from the field of combinatorial geometry. 相似文献
5.
Adler J Becker JJ Blaylock GT Bolton T Brient J Browder T Brown JS Bunnell KO Burchell M Burnett TH Cassell RE Coffman D Cook V Coward DH DeJongh F Dorfan DE Drinkard J Dubois GP Eigen G Einsweiler KF Eisenstein BI Freese T Gatto C Gladding G Grab C Hamilton RP Hauser J Heusch CA Hitlin DG Izen JM Kim PC Köpke L Li A Lockman WS Mallik U Matthews CG Mincer AI Mir R Mockett PM Mozley RF Nemati B Odian A Parrish L Partridge R Pitman D Plaetzer SA Richman JD Sadrozinski HF Scarlatella M Schalk TL 《Physical review letters》1989,62(16):1821-1824
6.
Simulation of aerated lagoon using artificial neural networks and multivariate regression techniques
Karla Patricia Oliveira-Esquerre Aline C. da Costa Roy Edward Bruns Milton Mori 《Applied biochemistry and biotechnology》2003,106(1-3):437-449
The aim of this study was to develop an empirical model that provides accurate predictions of the biochemical oxygen demand
of the output stream from the aerated lagoon at International Paper of Brazil, one of the major pulp and paper plants in Brazil.
Predictive models were calculated from functional link neural networks (FLNNs), multiple linear regression, principal components
regression, and partial least-squares regression (PLSR). Improvement in FLNN modeling capability was observed when the data
were preprocessed using the PLSR technique. PLSR also proved to be a powerful linear regression technique for this problem,
which presents operational data limitations. 相似文献
7.
Blaylock GT Bolton T Brown JS Bunnell KO Burnett TH Cassell RE Coffman D Cook V Coward DH Dorfan DE Dubois GP Eigen G Eisenstein BI Freese T Gladding G Grab C Heusch CA Hitlin DG Izen JM Köpke L Li A Lockman WS Mallik U Matthews CG Mir R Mockett PM Mozley RF Nemati B Odian A Parker J Parrish L Partridge R Pitman D Sadrozinski HF Scarlatella M Schalk TL Schindler RH Seiden A Simopoulos C Stockdale IE Stockhausen W Thaler JJ Toki W Tripsas B Villa F Wasserbaech S Wattenberg A Weinstein AJ 《Physical review letters》1987,58(21):2171-2174
8.
9.
In contrast to the classical method where a single molecule is designed to extract metal cations under specific conditions, dynamic covalent chemistry provides an approach based on the implementation of an adaptive dynamic covalent library for inducing the generation of the extractant species. This approach has been applied to the liquid–liquid extraction of copper(ii) nitrate based on a dynamic library of acylhydrazones constituents that self-build and distribute through the interface of a biphasic system. The addition of copper(ii) cations to this library triggers a modification of its composition and the up-regulation of the ligand molecules driven by coordination to the metal cations. Among these, one species has proven to be sufficiently lipophilic to play the role of carrier agent and its formation by component exchange enables the partial extraction of the copper(ii). The study of different pathways to generate the dynamic covalent library demonstrates the complete reversibility and the adaptability of the system. The detailed analytical investigation of the system provides a means to assess the mechanism of the dynamic extraction process.Phase transfer of Cu(ii) cations is achieved by component exchange in a dynamic covalent library of acylhydrazone ligands. B1/B2 component exchange leads to the generation of a lipophilic carrier agent that extracts Cu(ii) into chloroform. 相似文献
10.
The intrinsic acidity constant Kint. of surface silanol groups has been determined by coulometric titration of silicagel at 25° in solutions of the constant ionic strength 0,1M consisting primarily of sodium perchlorate. The experimental data are consistent with 相似文献