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71.
The vertical valence ionization potentials of trans-N2F2 and cis-N2F2 have been computed by a many-body Green function method. For trans-N2F2 the agreement with experiment is very satisfactory in general and the calculations permit an analysis and assignment of the experimental photoelectron spectrum. The ionization potentials of cis-N2F2 are predictions. The ordering of the ionization potential is for trans-N2F2 5ag(n+), 2au(π), 4bu(n?), 4ag, 1bg(π), 1au(π), 3bu, 3ag, 2bu and for cis-N2F2 4b2 (n?), 2b1 (π) + 5a1(n+), 3b2, 1a2 (π), 1b1(π), 4a1, 3a1, 2b2, n+ and n? denote lone pairs on the N atoms except for the 4bu(n?) orbital which has the largest contribution from the F atoms. 相似文献
72.
The ionization potentials and the vibrational structure in the photoelectron spectrum of the CS molecule aer calculated using a Green's function approach. The inclusion of many-body corrections to Koopmans' theorem is necessary in order to obtain the correct ordering of the first two ionization potentials. In contrast to previous interpretations of the spectrum the third band has to be assigned to a shake-up line and the fourth to the 6σ orbital. The calculated vibrational structure is in good agreement with experiment and corroborates this assignment. 相似文献
73.
Haas P Hempstead M Jensen T Kagan H Kass R Behrends S Gentile T Guida JM Guida JA Morrow F Poling R Rosenfeld C Thorndike EH Tipton P Green J Namjoshi R Sannes F Stone R Alam MS Katayama N Kim IJ Sun CR Tanikella V Bortoletto D Chen A Garren L Goldberg M Horwitz N Jawahery A Lubrano P Moneti GC Csorna SE Mestayer MD Panvini RS Word GB Yi X Bean A Bobbink GJ Brock I Engler A Ferguson T Kraemer R Rippich C Sutton R Vogel H Bebek C Berkelman K Blucher E Cassel DG Copie T DeSalvo R DeWire JW 《Physical review letters》1986,56(26):2781-2784
74.
Skwarnicki T Antreasyan D Besset D Bienlein JK Bloom ED Brock I Cabenda R Cartacci A Cavalli-Sforza M Clare R Conforto G Cooper S Cowan R Coyne D Edwards C Engler A Folger G Fridman A Gaiser J Gelphman D Godfrey G Heimlich FH Hofstadter R Irion J Jakubowski Z Keh S Kilian H Kirkbride I Kloiber T Koch W König AC Königsmann K Kraemer RW Lee R Leffler S Lekebusch R Litke AM Lockman W Lowe S Lurz B Marlow D Maschmann W Matsui T Messing F Metzger WJ Monteleoni B Nernst R Niczyporuk B Nowak G Peck C 《Physical review letters》1987,58(10):972-975
75.
Haas P Hempstead M Jensen T Johnson DR Kagan H Kass R Baringer P McIlwain RL Miller DH Ng CR Shibata EI Behrends S Guida JM Guida JA Morrow F Poling R Thorndike EH Tipton P Alam MS Katayama N Kim IJ Li WC Lou XC Sun CR Tanikella V Bortoletto D Goldberg M Holmes R Horwitz N Jawahery A Lubrano P Moneti GC Sharma V Shipsey IP Thoma P Csorna SE Letson T Mestayer MD Panvini RS Word GB Bean A Bobbink GJ Brock IC Ferguson T Kraemer RW Vogel H Bebek C Berkelman K Blucher E Cassel DG Copie T DeSalvo R 《Physical review letters》1988,60(16):1614-1617
76.
In this work, we introduce the idea of cage formation probability, defined by considering the angular space needed by a particle in order to leave a cage given an average distance to its neighbors. Considering extreme fluctuations, two phases appear as a function of the number of neighbors and their distances to a central one: Solid and fluid. This allows us to construct an approximated phase diagram based on a geometrical approach. As an example, we apply this probability concept to hard disks in two dimensions and hard spheres in three dimensions. The results are compared with numerical simulations using a Monte Carlo method. 相似文献
77.
78.
Ohne Zusammenfassung 相似文献
79.
From the ab initio calculated three-dimensional adiabatic double-minimum potential energy surface of the HCO+/COH+ system and the corresponding dipole moment surface the energies of all bound vibrational states and their effective dipole moments are determined applying the Suttcliffe–Tennyson Hamiltonian for triatomic molecules. The energy and dipole data are analysed in terms of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD). Special effort is put into investigating the effect of the tunnelling motion across the isomerization barrier on the NNSD representations. 相似文献
80.
Dell'mour M Schenkeveld W Oburger E Fischer L Kraemer S Puschenreiter M Lämmerhofer M Koellensperger G Hann S 《Electrophoresis》2012,33(4):726-733
Phytosiderophores (PS) form stable complexes with various transition metals. These ligands are exuded by the roots of graminacous plants as a mechanism for mobilizing and acquiring soil iron. To investigate iron mobilization and transport, a novel LC method in combination with ESI-MS/MS for the determination of three Fe(III)-complexes with mugineic acid (MA), 2'-epi-MA and 2'-deoxymugineic acid (DMA) has been developed. Liquid chromatographic separation was realized using a silica-based mixed-mode reversed phase/weak-anion exchange type stationary phase and a 50 mM ammonium acetate buffer, pH 6.5. Baseline separation of the two complex diastereomers Fe(III)-MA and Fe(III)-epi-MA could be achieved. ESI-MS/MS detection allowed for simultaneous quantification of the complexes and the free ligands. Limits of detection were determined to be 0.001 and 0.05 μM for DMA and Fe(III)-DMA, respectively. The analytical figures of merit of the novel method were evaluated and compared with a CE-ESI-MS method that we had published earlier. The LC-ESI-MS/MS method has been successfully applied to real samples derived from preliminary extraction experiments. 相似文献