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171.
利用相对论小核赝势研究了重金属钋化物分子MPo(X2∏),(M=Cu,Ag,Au).用群论方法结合原子分子反应静力学原理导出了分子的基电子状态和相应的离解极限,并在各种电子相关理论水平上计算了它们的平衡几何和振动频率.在此基础上用Murrell-Sorbie函数形式拟和势能曲线,得到了总的解析势能函数,并计算出了光谱数据和力常数. 相似文献
172.
A. Puente Ll. Serra M. Casas 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1994,31(4):283-286
The elementary dipole excitations of the ionized clusters Na 9 + , Na 21 + and Na 41 + are investigated by solving the equations of the Random-Phase Approximation. The ground and excited states are described using the jellium model for the ionic background and a non-local energy density functional for the valence electrons. Non-local effects are specifically analyzed. The excitation energies thus obtained approach better than those of the Local Density Approximation both the full Hartree-Fock and the experimental results. 相似文献
173.
M. Barranco E. S. Hernández R. J. Lombard Ll. Serra 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1992,22(3):659-666
Motivated by the experimental finding of oddeven alternations in the mass spectra and ionization potentials of metal clusters, we have investigated the possibility of interpreting these results as evidence for pairing correlations among the electrons. For the present exploratory calculations, we have used a spherical BCS model which we have applied, as an example, to some Al clusters. Additional model calculations have been carried out for Na N with 34<N<100 in order to illustrate a possible systematics. 相似文献
174.
Ll. Serra F. Garcias M. Barranco J. Navarro N. Van Giai 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1991,20(1):277-279
Collective excitations of3He clusters are studied by treating the cluster as a quantum liquid drop. We have used the Random-Phase Approximation sum rules technique within a Density Functional Formalism. Results forL=2 to 10 surface modes and theL=0 volume mode are presented. 相似文献
175.
176.
R.?VarónEmail author M.?García-Moreno M.?Ll.?Amo E.?Valero F.?García-Sevilla F.?García-Molina 《Journal of mathematical chemistry》2005,38(1):67-88
To date, the classification as activator or inhibitor of a modifier involved in an enzyme catalysed reaction is established according to its kinetic behaviour at the steady state. Inhibitors and activators are defined as modifiers which decrease or increase, respectively, the steady state rate of an enzyme-catalysed reaction. At this state, in some cases, a modifier always acts as an activator or as an inhibitor for all its possible concentration values. In other cases the action of a modifier as activator or inhibitor depends on its concentration. In this paper we extend the analysis of the kinetic behaviour of a modifier as inhibitor or nonessential activator to the transient phase of the reaction, i.e. to the whole course of the reaction, including both the transient phase and the steady state. Moreover, concerning to the behaviour of a modifier at the transient phase, we suggest its classification as activator or inhibitor based on the concentration and activator or inhibitor based on the rate. We have studied the behaviour of the modifier involved in the general modifier mechanisms of Botts and Morales in which the reversible bindings of the modifier to the enzyme forms are assumed in rapid equilibrium. The result is that depending on the values of the rate constants, equilibrium constants and the initial concentrations of both the involved substrate and modifier, the latter can act during the whole reaction course only as an activator, only as an inhibitor, first as an activator and then, from a determined reaction time, as inhibitor, or vice versa. Therefore, it is possible that a modifier showing an activating behaviour at the steady state behaves as an inhibitor in the transient phase, or vice versa. Novel indices pointing to the conditions under which the modifier can show any of the behaviours indicated above are suggested. The goodness of the analytical results is tested by comparison with the simulated curves obtained by numerical integration. From these results, those corresponding to several reaction mechanisms involving a modifier, and which can be regarded as particular cases of the general case analysed here, can be directly and easily obtained. 相似文献
177.
Journal of Radioanalytical and Nuclear Chemistry - A method for measuring radon-222 in drinking water by liquid scintillation counting has been validated according to the ISO/IEC 17025 criteria. A... 相似文献
178.
Mkhalid IA Coapes RB Edes SN Coventry DN Souza FE Thomas RL Hall JJ Bi SW Lin Z Marder TB 《Dalton transactions (Cambridge, England : 2003)》2008,(8):1055-1064
We present herein a high yield, highly selective catalytic synthesis of vinylboronate esters (VBEs), including 1,1-disubstituted VBEs, from alkenes without significant hydrogenation or hydroboration, using the simple catalyst precursor, trans-[RhCl(CO)(PPh3)2] (1), and the diboron reagents B2pin2 (2a, pin = pinacolato = OCMe2CMe2O) or B2neop2 (2b, neop = neopentylglycolato = OCH2CMe2CH2O), or the monoboron reagent HBpin, all of which are commercially available. The reactions were conducted at 80 degrees C using conventional heating, or in a microwave reactor at 150 degrees C. 相似文献
179.
Levit R Barrio M Veglio N Tamarit JL Negrier P Pardo LC Sanchez-Marcos J Mondieig D 《The journal of physical chemistry. B》2008,112(44):13916-13922
The experimental phase diagram of the CBrCl3+CBr4 system has been determined by means of X-ray powder diffraction and thermal analysis techniques from 200 K to the liquid state. Before melting, the two components have the same orientationally disordered (OD) face-centered cubic phase, and solid-liquid equilibrium is explained by simple isomorphism. The application of multiple crossed isopolymorphism formalism to the low-temperature solid-solid equilibria has enabled the inference of an OD rhombohedral metastable (at normal pressure) phase for CBr4. Experimental determination of the pressure-volume-temperature and construction of the pressure-temperature phase diagrams for CBr4 reveal the existence of a high-pressure phase, the rhombohedral symmetry of which is inferred by means of the thermodynamic assessment of the experimental phase diagram and demonstrated by means of high-pressure neutron diffraction measurements. The procedure used in this work confirms the connection between the appearance of metastable phases at normal pressure and their existence at high-pressure. 相似文献
180.
Bai Junlu He Pengfei Zeng Junjie Zhang Xiaojun Fang Yi Ll Peipei 《Journal of separation science》2023,46(16):2300118
An ultra-high-performance liquid chromatography-tandem mass spectrometry method was developed for simultaneous determination of 10 kinds of aminoglycosides in edible parts of aquatic products. The samples were extracted with 10 mmol/L potassium dihydrogen phosphate buffer solution, then the pH value of the extract was adjusted to neutral by sodium hydroxide. Half volume of the extract was loaded onto multiwalled carbon nanotubes cartridge. All the target compounds were separated on a mixed-mode ion exchange column and detected by ultra-high-performance liquid chromatography-tandem mass spectrometry with electrospray in the positive ionization mode. Under optimized conditions, this method had a good linearity with a squared correlation coefficient > 0.999. For neomycin, the limit of detection and limit of quantification were 5.0 μg/kg and 10.0 μg/kg, respectively; for hygromycin B and apramycin, values were 2.0 μg/kg and 5.0 μg/kg, respectively; for the other seven kinds of aminoglycosides, values were 1.0 μg/kg and 2.0 μg/kg, respectively. The average recoveries presented 75.8%–107.2% with intra- and interday reproducibility ranging between 3.8% and 12.5%. The method was rapid with good separation and sharp peak shapes, had the characteristicsis of high accuracy and good precision, and was suitable for simultaneous determination of 10 kinds of aminoglycosides in aquatic products. 相似文献