Author Keywords: Chemometrics; Modelling; Fitting; Polynomial analytical function; Linear regression; Experimental design 相似文献
全文获取类型
收费全文 | 3120篇 |
免费 | 74篇 |
国内免费 | 173篇 |
专业分类
化学 | 302篇 |
晶体学 | 2篇 |
力学 | 140篇 |
综合类 | 10篇 |
数学 | 2288篇 |
物理学 | 625篇 |
出版年
2024年 | 4篇 |
2023年 | 36篇 |
2022年 | 45篇 |
2021年 | 54篇 |
2020年 | 65篇 |
2019年 | 78篇 |
2018年 | 66篇 |
2017年 | 60篇 |
2016年 | 52篇 |
2015年 | 62篇 |
2014年 | 154篇 |
2013年 | 443篇 |
2012年 | 131篇 |
2011年 | 178篇 |
2010年 | 173篇 |
2009年 | 256篇 |
2008年 | 252篇 |
2007年 | 199篇 |
2006年 | 146篇 |
2005年 | 144篇 |
2004年 | 109篇 |
2003年 | 101篇 |
2002年 | 74篇 |
2001年 | 44篇 |
2000年 | 53篇 |
1999年 | 50篇 |
1998年 | 52篇 |
1997年 | 47篇 |
1996年 | 42篇 |
1995年 | 42篇 |
1994年 | 26篇 |
1993年 | 27篇 |
1992年 | 11篇 |
1991年 | 9篇 |
1990年 | 11篇 |
1989年 | 6篇 |
1988年 | 4篇 |
1987年 | 12篇 |
1986年 | 7篇 |
1985年 | 7篇 |
1984年 | 6篇 |
1983年 | 5篇 |
1982年 | 6篇 |
1981年 | 6篇 |
1980年 | 6篇 |
1979年 | 1篇 |
1977年 | 1篇 |
1973年 | 1篇 |
1970年 | 2篇 |
1969年 | 1篇 |
排序方式: 共有3367条查询结果,搜索用时 467 毫秒
51.
L. Brutman 《Numerical Algorithms》1993,5(9):437-442
Generalized alternating polynomials have been introduced by the author earlier. In the present paper their indirect analogue is constructed for numerical solution of the Fredholm linear integral equations. Although the proposed method is a particular case of the general projection scheme, its valuable feature is the presence of a sequence of parameters, which, for sufficiently smooth kernels and inhomogeneous terms, serves as an indicator of the quality of approximation. 相似文献
52.
A multi-element Saha–Boltzmann plot method is proposed for the determination of the temperature and the relative number density in laser-induced plasmas, assuming local thermodynamic equilibrium and stoichiometry conservation. The method has been applied to the characterization of a plasma generated with a Cu–Fe–Ni–Mn alloy, using a Nd:YAG laser in air at atmospheric pressure. Spectra of the local emissivity have been obtained by spatial deconvolution of the intensity spectra, obtained with spatial resolution. Saha–Boltzmann plots obtained from the emissivities of 58 spectral lines of Fe I, Fe II, Ni I, Ni II, Mn I and Mn II have been fitted to linear behavior with high correlation, which shows the validity of the equation proposed. Radial distributions of the temperature and number densities of neutral atoms and ions have been determined. The results obtained reinforce the initial considerations of local thermodynamic equilibrium and conservation of stoichiometry. The proposed equation can also be applied to only one ionization species (multi-element Boltzmann plot). Spatially-integrated measurements of the plasma emission have also been performed to show that, in this case, the application of the method to the line intensities provides the two different apparent temperatures for neutral atoms and ions. 相似文献
53.
54.
An algorithm for searching the best polynomial analytical function for describing different experimental systems is presented. It is based
1. (1)on the generation of all possible analytical functions of a given order, with a given number of terms and with a given number of independent variables, and
2. (2)on the calculation of the parameters of all selected functions using the linear regression method.
To show the ability of the program two different examples are given:
1. (1) searching the best univariate polynomial model, and
2. (2) modelling of the stability of a two-component mixture as a function of three factors.
55.
Even systems in which strong electron correlation effects are present, such as the large near-degeneracy correlation in a
dissociating electron pair bond exemplified by stretched H2, are represented in the Kohn–Sham (KS) model of non-interacting electrons by a determinantal wavefunction built from the
KS molecular orbitals. As a contribution to the discussion on the status and meaning of the KS orbitals we investigate, for
the prototype system of H2 at large bond distance, and also for a one-dimensional molecular model, how the electron correlation effects show up in the
shape of the KS σ
g
orbital. KS orbitals φHL and φFCI obtained from the correlated Heitler-London and full configuration interaction wavefunctions are compared to the orbital
φLCAO, the traditional linear combination of atomic orbitals (LCAO) form of the (approximate) Hartree-Fock orbital. Electron correlation
manifests itself in an essentially non-LCAO structure of the KS orbitals φHL and φFCI around the bond midpoint, which shows up particularly clearly in the Laplacian of the KS orbital. There are corresponding
features in the kinetic energy density t
s
of the KS system (a well around the bond midpoint) and in the one-electron KS potential v
s
(a peak). The KS features are lacking in the Hartree-Fock orbital, in a minimal LCAO approximation as well as in the exact
one.
Received: 11 December 1996 / Accepted: 10 January 1997 相似文献
56.
Computational schemes are presented with which to evaluate the electrostatic Coulomb energy in relativistic molecular electronic
structure calculations using a basis of four-component Dirac spinor amplitudes. We demonstrate that algorithms may be constructed
and implemented which differ only in minor details from those in common use in nonrelativistic quantum chemistry, and that
the four-component formalism is neither as complicated nor as expensive as has been suggested recently in the literature.
Spherically symmetrical atomic basis sets are presented which indicate that accurate representations of the Coulomb energy
may be obtained using modest expansions of the electronic density in a scalar auxiliary basis set of spherical harmonic Gaussian-type
functions.
Received: 15 April 2002 / Accepted: 15 May 2002 / Published online: 29 July 2002 相似文献
57.
Qing Z Wen-Chen Z Xiao-Xuan W Yang M 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,62(4-5):769-772
From the high-order perturbation formulas of EPR parameters (zero-field splitting D, g factors gparallel, gperpendicular and hyperfine structure constants Aparallel, Aperpendicular) based on the two spin-orbit coupling parameter model for 3d3 ions in trigonal symmetry, the EPR parameters of Cr3+ and V2+ ions in HfS2 crystals are calculated. From the calculations, it is found that the local trigonal distortion angle theta of impurity center in HfS2:Cr3+ is smaller than that in HfS2:V2+. The dominant cause of the small zero-field splitting |D| and g-anisotropy |Deltag|=|gparallel-gperpendicular| in HfS2:Cr3+ (compound to HfS2:V2+) is due to the small local trigonal distortion angle theta rather than to the small impurity-ligand distance R in HfS2:Cr3+. 相似文献
58.
Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ 《Theoretical chemistry accounts》1980,57(2):169-178
Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6. 相似文献
59.
60.
The structure of the local anaesthetic benzocaine was solved by direct methods and refined to anR of 0·12 for 531 observed reflections. The packing of the molecule is stabilised by N−H … O hydrogen-bonds (2–97 ?). The alkyl
chain attached to the benzene ring is intrans-trans conformation. The benzoic moiety shows a quinonoid character as found in some other local anaesthetics.
DCB contribution No. 699 相似文献