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21.
Xiufang Xu Guichang Wang Xuezhuang Zhao Yinming Pan Yunxiao Liang Zhenfeng Shang 《Journal of mathematical chemistry》2007,41(2):143-160
In this paper, the fuzzy symmetry of some prototypical linear molecules has been analyzed. The results show that some molecular
orbitals (MOs) are less symmetrical but some others are more symmetrical than the molecular skeleton, which the MOs correspond
to. The membership functions of space inversion for MOs are closely related to the chemical characteristics of the MOs. Sometimes,
although the symmetry of a molecular skeleton is not obvious, however that of some MO is quite obvious. The membership functions
of the fuzzy inversion symmetry depend on the choice of the position of the center of inversion. As compared to those of diatomic
molecules and linear tri-atomic molecules, the linear polyatomic molecules in which a distinctive fuzzy symmetry of space
translation may exist, and thus a significant effect on their properties can be expected. 相似文献
22.
Summary In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided together with an example of an instance using the similarity to camphor and menthol as objectives. The methodology of the experiments is defined and the workflow is applied to designing novel molecules for two physical property datasets: mean molecular polarisability and aqueous solubility. This paper concludes with a discussion of the characteristics of this method. 相似文献
23.
Summary Pentacoordinated molecules are thought to undergo intramolecular isomerization by the widely accepted Berry pseudorotation mechanism. Through our investigations, we have found that the actual pseudorotation for the PH4F system is more complex than that envisioned by Berry. The potential energy surface of PH4F is mapped out at the RHF/6-311G(d, p) level. According to the Berry mechanism, this system is expected to have two minima and two maxima; however, the system actually has two transition states and one global minimum. The minimum energy path from the highest transition state is followed to the second transition state, which in turn has a minimum energy path leading to the global minimum. Along the path between the two transition states there is a branching region. This portion of the potential energy surface is probed extensively.Dedicated to Prof. Klaus Ruedenberg 相似文献
24.
A non-empirical molecular orbital method, particularly suitable for calculations on cage-like molecules, is described. The method uses as basis functions the set of free-electron functions which are the solutions of Schrödinger's equation for an electron confined between two concentric, spherical potential energy barriers. Application of the theory to the SCF calculation of the energies of the delocalized electrons in benzene and tetrasulphur tetranitride shows that the model is capable of interpreting the properties of such systems. However, it does highlight a difficulty in the calculation of excited state energies with one-centre models which appears to be largely unrecognized.Extension of the method to a consideration of all the valence electrons, using P4 as an example, reveals problems the origin of which is an inadequate treatment of the core electrons. It is suggested that these problems may best be dealt with by use of a suitable pseudo potential. 相似文献
25.
InteractionbetweenMetalinMetalloEnzymeandSmallBiologicalMolecules¥HuJie-Han;ShuZan-Yong;TaoLi-Mei;ChengGuo-Bao(DalianInstitut... 相似文献
26.
Gerhard Fieck 《Theoretical chemistry accounts》1988,73(4):247-277
The reducible representations of the point groups are generally studied because of their relevance to molecular orbital and vibration theory. Triple correlations within the polyhedra are described by group-theoretical invariants that are related to the permutation representations and termed polyhedral isoscalar factors. These invariants are applied in theorems on matrix elements referring to the symmetry-adapted bases at different centres. Further invariants or geometrical weight factors inter-relate different types of reduced matrix elements of irreducible tensors (generalization of the Wigner-Eckart theorem to the polycentric case). As a demonstration a complete tabulation is given for the point group C
4. 相似文献
27.
Richard Frederick William Bader Paul Lode Albert Popelier Todd Alan Keith 《Angewandte Chemie (International ed. in English)》1994,33(6):620-631
It is the purpose of this review to demonstrate that the empirical classification of the observations of chemistry in terms of the properties assigned to functional groups is a consequence of and is predicted by physics. This is accomplished by showing that the atoms and functional groups of chemistry can be identified with bounded space-filling objects whose properties are defined by quantum mechanics. The quantum mechanical definition of a group is combined with a new pictorial representation of its form to obtain a unified picture which should make it eminently recognizable to chemists. This picture, when combined with the demonstrated ability of these groups to recover the measured properties of atoms in molecules, is offered as one which meets the expectations a chemist associates with the concept of a functional group. The manner in which this physical definition of a group differs fundamentally from models of functional groups based upon molecular orbital theory is discussed. 相似文献
28.
G. Graziano G. Barone F. Catanzano A. Riccio 《Journal of Thermal Analysis and Calorimetry》1995,44(4):765-775
A general feature of temperature-induced reversible denaturation of small globular proteins is its all-or-none character. This strong cooperativity leads to think that protein molecules, possessing only two accessible thermodynamic states, the native and the denatured one, resemble ‘crystal molecules’ that melt at raising temperature. An analysis, grounded on mean field theory, allows to conclude that the two-state transition is a first-order phase transition. The implication of this conclusion are briefly discussed. 相似文献
29.
Abdul -Latif K. Al-Jiburi Kisma H. Al-Niami Muthana Shanshal 《Theoretical chemistry accounts》1979,53(4):327-335
The harmonic force constants, vibrational frequencies and integrated intensity ratios of CH2, H2O, CH2O, C2H2, CO2, HCN, CH3, CH4, and C2H4 have been calculated using the MINDO—FORCES program and the Pulay method for the calculation of the molecular force constants. The results obtained are in general quite satisfactory when compared with available literature values. The results are, however, not as satisfactory in case of molecules containing heteroatoms, due to the neglect of some dipolar repulsion integrals for the heteroatoms by the MINDO/3 method. Calculated integrated intensities for CH3 and C2H4 agree well with experimental results. The calculated integrated intensities for other molecules are obtained for the first time and no comparison with published data is therefore possible.Part of the M.Sc. Thesis of K. H. A. 1978. 相似文献
30.
A. Yu. Manakov J. Lipkowski K. Suwinska M. Kitamura 《Journal of inclusion phenomena and macrocyclic chemistry》1996,26(1-3):1-20
Single crystal X-ray structures of clathrates of -[Ni(NCS)2(4-methylpyridine)4] with furan, tetrahydrofuran, benzene + ethanol, methylene chloride, and methylcellosolve as guests molecules are reported. The location of the guest molecule in the partially decomposed clathrate with methylene chloride was defined by X-ray diffraction and compared with the fully occupied one. The host lattices of all clathrates studied are tetragonal (I41/a) and do not differ significantly from typical -phase clathrates of [M(NCS)2(4-methylpyridine)4] (M = divalent metal cation). Arrangements of guest molecules represent different types of packing: one type of guest molecule occupies both possible types of positions, two different guest molecules occupy different positions, with only one type of positions occupied by one type of guest molecule. Possible stoichiometries of clathrates with -type lattices are discussed.Presented at the Sixth International Seminar on Inclusion Compounds, Istanbul, Turkey, 27–31 August 1995. 相似文献