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An efficient method for calculating the Lagrange multipliers and the analytical gradients of one state included in a state average MCSCF wave function is presented. It is demonstrated that the state average energy of an ‘equal-weight’ scheme is invariant to rotations within the state average subspace and that the corresponding rotations should be eliminated from the Lagrangian equations. Finally, a diagnostic is presented, which gauges the energy difference between a state defined by a state average calculation and the corresponding fully variational multi-configurational SCF state. 相似文献
3.
ChemInform Abstract: X-Ray Structural Studies of the Polymorphic Elpasolites K2LiAlF6 and Rb2LiGaF6.
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献
4.
A cinchona-alkaloid catalyzed asymmetric Kornblum DeLaMare rearrangement has been developed. Thus, enantioenriched 4-hydroxyenones are prepared from dienes by a two-step sequence involving photochemical dioxygenation and chiral base-catalyzed desymmetrization of the resulting endoperoxides. 相似文献
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The thin-film spinel-forming solid state reaction between Al2O3 and MgO has been studied under initially non-coherent conditions. MgO films in (001) orientation on
-cut sapphire single crystals were heated at 1100°C for 30 min or 1h. The film/substrate reaction proceeds via cation counterdiffusion as was revealed by a marker experiment. The MgAl2O4 films formed were predominantly (001) oriented, with an additional systematic tilt of about 5° of the spinel lattice around the [010] axis. The structure of the Al2O3
/MgAl2O4(001) and MgAl2O4(001)/MgO(001) reaction fronts has been investigated on cross section samples by high-resolution electron microscopy. It appeared that after starting from an incoherent interface, the Al2O3
/MgAl2O4(001) front assumes an almost fully coherent structure during the reaction. As a result the lattice misfit is reduced to 1%, and interfacial ledges are formed. The latter most probably play an active role in the necessary c.p.h. f.c.c. reconstruction of the oxygen sublattice. The MgAl2O4(001)/MgO(001) reaction front consists of coherent regions divided by misfit dislocations. During the reaction the former run ahead whereas the latter lag behind. As a result the morphology of the reaction front is bowed. The results confirm earlier observations of Carter and Schmalzried of the semicoherent Al2O3(00.1)/CoAl2O4(111) interface, thus strongly supporting the conclusion of a fundamental new phase transformation mechanism specific to oxide systems.Presented at the workshop on High-Voltage and High-Resolution Electron Microscopy, February 21–24, 1994, Stuttgart, Germany. 相似文献
7.
RIVLIN T. J.; RUSCHEWEYH ST.; SHAFFER D.; WIRTHS K. J. 《IMA Journal of Numerical Analysis》1983,3(3):327-332
Given (1, 0), n N, we discuss the optimal recoveryof (), for analytic and bounded in < 1, from the knowledge of the values of at n points z1,.zm[0,l),where these points are chosen to produce the least possibleintrinsic error. The optimal algorithms are explicitly determined. 相似文献
8.
A FORTRAN computer program for automatic neutron activation analysis is presented. The program locates and identifies peaks
in a gamma-ray spectrum, calculates peak areas and the concentrations of the elements of interest in the sample. This program
was specifically designed for the SLOWPOKE reactor, it uses a semi-absolute method and does not need standards or flux monitors.
The program was written so as to minimize the computation time, and a typical 4096-channel spectrum is processed in five seconds
by an IBM 360/75 computer. 相似文献
9.
Vyvyan JR Loitz C Looper RE Mattingly CS Peterson EA Staben ST 《The Journal of organic chemistry》2004,69(7):2461-2468
Aromatic bisabolene derivatives were prepared by two methods involving cross-coupling of organozinc reagents. The first synthesis of (+/-)-glandulone A (10), as well as syntheses of (+/-)-curcuhydroquinone (8) and (+/-)-curcuquinone (9), were accomplished via coupling of a secondary alkyl zinc reagent (1,5-dimethyl-4-hexenylzinc halide, 18) to protected bromohydroquinones using Pd(dppf)Cl(2) as catalyst. Coupling of arylzinc halides with alkenyl triflate 16 using Pd(PPh(3))(4) catalyst provided a number of bisabolene derivatives and led to syntheses of dehydro-alpha-curcumene (2), (+/-)-curcuphenol (3), and (+/-)-elvirol (13). A high-yield synthesis of the (+/-)-heliannuol D precursor 29 is also reported using this method. 相似文献
10.
M. Dülk ST. Fischer M. Bitter M. Caraccia W. Vogt E. Gini H. Melchior W. Hunziker A. Buxens H.N. Poulsen A.T. Clausen 《Optical and Quantum Electronics》2001,33(7-10):899-906
A monolithically integrated and fully packaged Mach–Zehnder interferometer with semiconductor optical amplifiers (MZI-SOA) is demonstrated as polarisation-independent high-speed demultiplexer for up to 160 Gbit/s optical time division multiplexed (OTDM) data streams. 相似文献