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171.
172.
Piao He Jian‐Guo Zhang Kun Wang Xin Yin Tong‐Lai Zhang 《Journal of Physical Organic Chemistry》2016,29(1):29-34
Two novel energetic nitrogen‐rich compounds 1,4‐diaminotetrazol‐5‐one ( DATO ) and 1,4‐dinitrotetrazol‐5‐one ( DNTO ) were proposed first and studied by quantum chemistry method with B3LYP/6‐31G* level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
173.
Pourbaix diagrams in weakly coupled systems: a case study involving acridinol and phenanthridinol pseudobases 下载免费PDF全文
Renat Khatmullin Hoi Ling Luk Christopher M. Hadad Ksenija D. Glusac 《Journal of Physical Organic Chemistry》2016,29(4):204-208
The thermodynamics of proton‐coupled electron transfer (PCET) in weakly coupled organic pseudobases was investigated using 2,7‐dimethyl‐9‐hydroxy‐9‐phenyl‐10‐tolyl‐9,10‐dihydroacridine (AcrOH) and 6‐phenylphenanthridinol (PheOH) as model compounds. Pourbaix diagrams for two model compounds were constructed using the oxidation potentials and the pKa values obtained, respectively, from cyclic voltammetry and photometric titrations. Our comparative study reveals the importance of having the redox active –N center closer to –OH functionality on the thermodynamics of PCET process: PheOH exhibits a wider range of pH values (pH = 2.8 to 13.3) in which both the alcohol and the corresponding alkoxy radical are expected to coexist in solution. This result indicates that a concerted mechanism is more likely to be discovered in pseudobases analogous to PheOH. The thermochemical data also indicate that the concerted PCET mechanism cannot be achieved if water is used as the proton acceptor: assuming the pKa of hydronium ions as ?1.7, the PCET involving PheOH or AcrOH as proton/electron donors and water as the proton acceptor is expected to follow the stepwise ET/PT mechanism. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
174.
Jean-Francois Bisson Hideki Yagi Takakimi Yanagitani Alexander Kaminskii Yuri N. Barabanenkov Ken-Ichi Ueda 《Optical Review》2007,14(1):1-13
Grain boundaries play a key role in determining several key properties of polycrystalline laser ceramics. Heat transfer measurements
at low temperature constitute a good tool to probe grain boundaries. We review the results of heat transfer measurements in
polycrystalline Y3Al5O12 garnets as well as Y2O3 and Lu2O3 sesquioxide materials obtained by self-energy-driven sintering of nano-particles. The average phonon mean free path in Y3Al5O12 was found to be significantly larger than the average grain size and to scale with temperature as T
−2 at low temperature. Existing models describing the interaction between phonons and grain boundaries are reviewed. Correct
temperature dependence of the mean free path and order of magnitude of scattering rates were found by assuming the existence
of a grain boundary layer having acoustic properties different from those of the bulk. A different temperature dependence
of phonon mean free path was found for the sesquioxides and was ascribed to the stronger elastic anisotropy of these materials.
The thermal resistance associated to the grain boundaries of laser ceramics was found to be lower than in other dense polycrystalline
ceramic materials reported in the literature. 相似文献
175.
The crystal of Nd3+:Sr6YSc(BO3)6 with dimensions of O 19×42 mm3 was grown by the Czochralski method. It’s spectral and laser properties have been investigated. The absorption cross section
is 1.47×10-20 cm2 with a FWHM 12.0 nm at 807 nm, the emission cross section is 1.57×10-19 cm2 at 1060 nm, and the fluorescence lifetime is 76 μs at room temperature. The maximum laser output is 25.7 mJ at 1.06 μm pumped
by a single Xenon flash lamp and the overall and average slope efficiencies are 0.12% and 0.09%, respectively. The laser energy
threshold value is 1.28 J.
PACS 42.55.Rz; 42.70.Hj; 78.20.-e 相似文献
176.
Vasily L. Morgunov 《Pramana》2007,69(6):1097-1100
A new calorimeter energy calibration method was developed for the proposed ILC detectors. The method uses the center-of-mass
energy of the accelerator as the reference. It has been shown that using the energy conservation law it is possible to make
ECAL and HCAL cross calibration to reach a good energy resolution for the simple calorimeter energy sum.
相似文献
177.
After the nontrivial quantum parameters Ω n and quantum potentials V n obtained in our previous research, the circumstance of a real scalar wave in the bulk is studied with the similar method of Brevik and Simonsen (Gen. Rel. Grav. 33:1839, 2001). The equation of a massless scalar field is solved numerically under the boundary conditions near the inner horizon r e and the outer horizon r c . Unlike the usual wave function Ψωl in 4D, quantum number n introduces a new functions Ψωl n , whose potentials are higher and wider with bigger n. Using the tangent approximation, a full boundary value problem about the Schrödinger-like equation is solved. With a convenient replacement of the 5D continuous potential by square barrier, the reflection and transmission coefficients are obtained. If extra dimension does exist and is visible at the neighborhood of black holes, the unique wave function Ψωl n may say something to it. 相似文献
178.
A complete normal coordinate analysis was performed for five-coordinate non-rigid triarylantimony diester SbPh3(O2CR)2, known to be a bioactive molecule, using Wilson G-F matrix method and Urey Bradley force field. The study of vibrational
dynamics was performed using the concept of group frequencies and band intensities.
相似文献
179.
A novel water-soluble solvatochromic molecule, 7-(dimethylamino)-2-fluorenesulfonate (2,7-DAFS), was prepared by a three-step
reaction from 2-nitrofluorene in good overall yield. The pH and solvent effects on the UV-VIS absorption and fluorescence
spectra of 2,7-DAFS have been studied. Protonation of the dimethylamino group switches the absorption from intramolecular
charge-transfer (ICT) to π → π* transition. The ground state pKa value of 2,7-DAFS was determined as 4.51. The fluorescence spectrum of the excited basic form, *(DAFS), shows a structureless
single band with a large Stokes shift, whereas that of the acidic form, *(+HDAFS), exhibits a structured band with a small Stokes shift. The emission intensities of the basic and acidic forms versus
pH/Ho plots show stretched sigmoidal curves and indicate that (1) the rate of deprotonation of *(+HDAFS) is comparable to the fluorescence decay of the species, and (2) the efficient proton-induced quenching of *(DAFS) fluorescence
occurs. The pKa* was estimated as −1.7 from the fluorescence titration curve. The fluorescence maximum of *(DAFS) is blue-shifted as the
polarity of solvent decreases. However, no clear dependency of the emission intensity and spectral half width, and thus fluorescence
quantum yield, on the solvent polarity was revealed. It appears that the fluorescence sensitivity of 2,7-DAFS is 15 ∼ 25 times
greater than the sensitivity of a widely utilized fluorescent probe, 5-(dimethylamino)-1-naphthalenesulfonate. This higher
sensitivity, together with the ease of derivatization, would provide the fluorene-based fluorescent molecules significant
advantages for a variety of applications. 相似文献
180.
Ming Wen Kejia E Haiquan Qi Lujiang Li Juan Chen Ying Chen Qingsheng Wu Tao Zhang 《Journal of nanoparticle research》2007,9(5):909-917
Dispersed-well FePt nanoparticles with particle size ~5 nm have been prepared by hydrazine hydrate reduction of H2PtCl6·6H2O and FeCl2·4H2O in ethanol–water system. By employing as-synthesized FePt nanoparticles, the monolayer can be formed by LB Technique. The
structural, magnetic properties and electrochemical properties of FePt monolayer were respectively studied by XRD, TEM, VSM
and CHI 820 electrochemical workstation. The as-synthesized particle has a chemically disordered fcc structure and can be
transformed into chemically ordered fct structure after annealing treatment above 400°C. The coercivity of ordered fct FePt
phase can be up to 2515Oe. CVs of 0.5 M H2SO4/0.5M CH3OH on GCE modified with FePt nanoparticles monolayer films illustrate that the as-synthesized FePt is a kind of active electrochemical
catalyst. 相似文献