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1.
The 2-methyloxazol-5-on-2-yl radical (3) and its deuterium labeled analogs were generated in the gas-phase by femtosecond electron-transfer and studied by neutralization-reionization mass spectrometry and quantum chemical calculations. Radical 3 undergoes fast dissociation by ring opening and elimination of CO and CH(3)CO. Loss of hydrogen is less abundant and involves hydrogen atoms from both the ring and side-chain positions. The experimental results are corroborated by the analysis of the potential energy surface of the ground electronic state in 3 using density functional, perturbational, and coupled-cluster theories up to CCSD(T) and extrapolated to the 6-311 ++ G(3df,2p) basis set. RRKM calculations of radical dissociations gave branching ratios for loss of CO and H that were k(CO)/k(H) > 10 over an 80-300 kJ mol(-1) range of internal energies. The driving force for the dissociations of 3 is provided by large Franck-Condon effects on vertical neutralization and possibly from involvement of excited electronic states. Calculations also provided the adiabatic ionization energy of 3, IE(adiab) = 5.48 eV and vertical recombination energy of cation 3(+), RE(vert) = 4.70 eV. The present results strongly indicate that oxazolone structures can explain fragmentations of b-type peptide ions upon electron capture, contrary to previous speculations. 相似文献
2.
The generator is based on permeation of sulphur dioxide through silicone rubber tubes immersed in a buffered, thermostated solution of sodium hydrogensulphite. The generator contains three (or more) permeation tubes of different lengths immersed simultaneously in the generation solution. The tubes can be connected stepwise to the carrier gas source, so that three (or more) different concentrations of SO2 in the carrier gas can be obtained from a single solution. The tested generator produced 1.25–25.4 ng s?1 SO2, depending on the hydrogensulphite concentration in the solution. Long-term stability was tested for the production of 10.49 ng s?1 over 50 h; the relative standard deviation was 1.57%. The experimental conditions affecting the production of SO2 are discussed. An equation is derived for estimating the SO2 production for various solution compositions and surface areas of the permeation tubes. 相似文献
3.
Zusammenfassung Es wurden Komplexe des Typs YH2
TCl·2H2O, LaH2
TCl·3H2O und CeH2
TCl·3H2O isoliert. Die Individualität der Verbindungen wurde mit Hilfe der Thermoanalyse, IR-Absorptionsspektren und Röntgenstreuung geklärt.Complexes of the types YH2
TCl·2H2O, LaH2
TCl·3H2O and CeH2
TCl·3H2O were isolated, and the compounds characterized by thermogravimetric analysis, I. R. spectroscopy and X-ray diffraction.Mit 3 Abbildungen
Ln=Y, La, Ce; H4
T=C4H6O6. 相似文献
4.
Peter Bury Hikaru Kobayashi Masao Takahashi Kentaro Imamura Peter Sidor Franti??ek ??ernobila 《Central European Journal of Physics》2009,7(2):237-241
Ultrathin silicon dioxide (SiO2) layers formed on Si substrate with nitric acid have been investigated using both acoustic deep-level transient spectroscopy
(A-DLTS) and electrical methods to characterize the interface states. The set of SiO2/Si structures formed in different conditions (reaction time, concentrations of nitric acid (HNO3), and SiO2 thickness [3–9 nm]) was prepared. The leakage current density was decreased by post-oxidation annealing (POA) treatment at
250°C in pure nitrogen for 1 h and/or post-metallization annealing (PMA) treatment at 250°C in a hydrogen atmosphere for 1
h. All structures of the set, except electrical investigation, current-voltage (I - V), and capacitance — voltage (C - V) measurements, were investigated using A-DLTS to find both the interface states distribution and the role of POA and/or PMA
treatment on the interface-state occurrence and distribution. The evident decreases of interface states and shift of their
activation energies in the structures with PMA treatment in comparison with POA treatment were observed in most of the investigated
structures. The results are analyzed and discussed.
相似文献
5.
6.
Yue Liu Dr. Andy Dang Dr. Jan Urban Prof. Dr. František Tureček 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(20):7846-7851
Adenosine radicals tagged with a fixed-charge group were generated in the gas phase and structurally characterized by tandem mass spectrometry, deuterium labeling, and UV/Vis action spectroscopy. Experimental results in combination with Born–Oppenheimer molecular dynamics, ab initio, and excited-state calculations led to unambiguous assignment of adenosine radicals as N-7 hydrogen atom adducts. The charge-tagged radicals were found to be electronically equivalent to natural DNA nucleoside radicals. 相似文献
7.
8.
František Lukeš 《Czechoslovak Journal of Physics》1959,9(1):118-123
, , . .
A new method of measuring the reflectivity factor
A new method is given of measuring reflectivity and compared with methods known up to now, which are characterized briefly. The applicability and suitability of the given method is shown on an example of measurement of the reflectivity of germanium in the ultra-violet and visible regions.相似文献
9.
10.
Svrčková P Vítek A Karlický F Paidarová I Kalus R 《The Journal of chemical physics》2011,134(22):224310
Temperature dependence of vertical ionization energies is modeled for small argon clusters (N ≤ 13) using classical parallel-tempering Monte Carlo methods and extended interaction models based on the diatomics-in-molecules approach. Quantum effects at the zero temperature are also discussed in terms of zero-point nuclear vibrations, either at the harmonic approximation level or at the fully anharmonic level using the diffusion Monte Carlo calculations. Both approaches lead to a considerable improvement of the theoretical predictions of argon clusters ionization energies and represent a realistic way of modeling of ionization energies for weakly bound and floppy complexes in general. A thorough comparison with a recent electron-impact experiment [O. Echt et al., J. Chem. Phys. 123, 084313 (2005)] is presented and a novel interpretation of the experimental data is proposed. 相似文献