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61.
F. Despa R. S. Berry 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):37-40
Interpretive theoretical tools prove valuable in guiding
the analysis of experiments in the realm of atomic clusters.
Here, we review basic elements of an analytic approach that
makes it possible to find and visualize the effective
electrostatic potential and Coulomb correlations in multicenter
problems. To illustrate the utility of these concepts we apply
them to exploring molecular-doped metallic clusters. This study
is aiming at a systematic, visual assessment of changes induced
in screening, Coulomb correlation and effective potential by
varying the charge of the electronegative impurity and its
position in the cluster cage. 相似文献
62.
A program to compute many functions dependent on the electron density ρ(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different ρ(r)-dependent functions are presented and the performance and portability of the program is discussed. 相似文献
63.
Ildikó Mohammed-Ziegler Ferenc Billes 《Journal of inclusion phenomena and macrocyclic chemistry》2007,58(1-2):19-42
This review summarizes different applications of optical spectroscopic methods in calixarene chemistry including UV/Vis spectrometry,
vibrational spectroscopic techniques (FTIR and Raman spectroscopy), luminescence spectroscopy (including fluorescence and
phosphorescence), ellipsometry and various optical microscopic methods. Moreover, the results of theoretical studies (AM1,
PM3, DFT, ab initio, etc.) are summarized based on selected papers in the field of conformational studies, thermodynamics and complexation features.
About 300 references are processed systematically from the results reported mainly in the recent years with emphasis on the
potential of practical application of these molecules. 相似文献
64.
Reduction of tetranuclear heterometallic complex Mo2Mg2 was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex
[MoVIO2Mg(MeOH)2(OMe)4]2 and a partially reduced MoV complex are in good agreement with experimental data. The reduced MoIII complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with
release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of
the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008. 相似文献
65.
Wolfgang W. Schoeller 《无机化学与普通化学杂志》2003,629(5):816-827
The particular role of the phosphaneiminato ligand as a donor is investigated for a) nitrenes (phosphinidenes) and carbenes and b) cubane formation with transition metals. Accordingly, and as shown for the case a) the ligand is a stronger π‐donor than an amino group and can be considered as a special case of imine‐type substituents. The latter are very effective in π‐donation. In the case b), i.e. the cubane formation with transition metals, one has to consider transition metals with a partially or completely filled d‐shell (with electrons). Hence depending on the transition metal, cubanes are build with weak ferromagnetic coupled or closed shell systems. For the cubanes with closed shell character the matter of insertion of halide anions is discussed. In the last chapter of the review the bond stretching in the dithionitrosyl complexes with rhenium is characterized. 相似文献
66.
S. F. Chekmarev R. Mitri V. Bonaci-Koutecký 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):45-48
The ab initio molecular
dynamics (AIMD) [1] is combined with the heuristic, successive
confinement method of surveying a potential energy surface (PES)
[2], thereby offering a framework for the simulation study of
kinetics and equilibrium properties of metallic clusters. This
approach is applied to the study of Au4,
a cluster possessing a simple but specific PES, which consists
of very shallow and deep basins and due to this presents a
challenge to the conventional AIMD methods. Among other things,
the probabilities of the transitions between isomers have been
found, and on this basis, both the time-dependent and
equilibrium populations of the isomers have been calculated for
the conditions typical of the NeNePo experiments [3] in the
femtosecond pump-probe spectroscopy. 相似文献
67.
The study of possible chiral recognition of a series of peptide models (For-Gly-NH2, For-Ala-NH2 and four of their fluoro substituted derivatives) has been carried out by means of DFT calculations. Homo (L,L) and heterochiral (L,D) dimers formed by hydrogen bond (HB) complexation have been considered. Initially, the conformational preferences of the monomers have been calculated and used to generate all the possible homo and heterochiral dimers. The energetic results show that in most cases, the β monomers are the most stable while in the dimers, the γ–γ complexes show the strongest interaction energies. In three of the four chiral cases studied, a heterochiral dimer is the most stable one. In addition, the electron density and nuclear shielding of the complexes have been studied. 相似文献
68.
Intra and intermolecular interactions of heptasulfur imide (S7NH) are investigated in terms of topological properties analyses, such analyses are applied to both experimental (multipole model) and theoretically calculated (DFT and PDFT calculations) charge densities of the isolated molecule and of the crystal. The same analyses are also applied to a multipole model density obtained from theoretically (PDFT) derived structural amplitudes. The covalent bond character of S-N, N-H and S-S bonds are well described in terms of density, ρb, and total energy density, Hb, at the bond critical point rc, though it is clear that the S-S bonds are weaker shared interactions than those of N-H and S-N bonds. Lone pair electron regions of sulfur and nitrogen atoms are revealed as the local charge concentration site from the Laplacian of charge density. The even weaker intermolecular interactions are well characterized; these include the N-H?S hydrogen bonding, N?S binding interactions and S?S binding interactions. All these intermolecular binding interactions are closed-shell interactions. The Laplacian of charge density demonstrates a directional intermolecular binding interaction. The corresponding intermolecular binding energies are derived by MP2/6-311+G(d,p) calculations. Atomic graph of each atom of the molecule is described in detail by the vertices, edges and faces of the polyhedron around the nucleus to illustrate such directional interactions. 相似文献
69.
70.
Periodic, self-consistent, density functional theory (GGA-PW91) calculations are performed for both surface and subsurface atomic hydrogen on and in Ni(1 1 1). At a low coverage (θ=0.25 ML), the binding energies (BEs) of a hydrogen atom in surface fcc, subsurface octahedral (first layer), and subsurface octahedral (second layer) sites are −2.89, −2.18, and −2.11 eV, respectively. The activation energy barriers for hydrogen diffusion from the surface to the first subsurface layer and from the first to the second subsurface layer are estimated to be 0.88 and 0.52 eV, respectively. In the entire coverage range studied, hydrogen occupies surface fcc and hcp sites and subsurface octahedral sites. In addition, the magnitude of the BE per hydrogen atom and the magnetization of the nickel slabs both decrease as hydrogen coverage increases. Vibrational frequencies of hydrogen at various surface and subsurface sites are calculated and are in reasonable agreement with experimental data. A phase stability calculation with a 2 × 2 surface unit cell shows that a p(2 × 2)-2H overlayer structure (θ=0.5 ML) and a p(1 × 1)-1H structure (θ=1.0 ML) are stable at low hydrogen pressures, in agreement with numerous experimental results. A very large increase in pressure is required to populate subsurface sites. After such an increase occurs, the first subsurface layer is filled completely. 相似文献