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151.
Toshikatsu Koga Hiroshi Tatewaki Hisashi Matsuyama Yasuharu Satoh 《Theoretical chemistry accounts》1999,102(1-6):105-111
Six minimal basis sets of contracted Gaussian-type functions (GTFs) are developed for the third-row atoms K through Kr. The
smallest and largest sets for transition metal atoms are (3333/33/3) and (8433/84/8), respectively, where a slash distinguishes
the s, p, and d symmetries and single-digit figures in the parentheses denote the numbers of primitive GTFs. The two largest sets, (7433/74/7)
and (8433/84/8), surpass the (62111111/33111/311) set of Schaefer et al. in the associated total energies. Our (8433/84/8)
set is also superior to their (842111/631/411) set. The quality of the present basis sets is tested by self-consistent field
(SCF) and configuration interaction (CI) calculations on the Cu2 molecule. As the accuracy of the basis set increases, SCF calculations show a decrease in the dissociation energy and an
increase in the equilibrium internuclear distance. The same tendencies are found in the results of CI calculations with and
without a Davidson correction. All the present basis sets are freely available at the internet address: http://202.35.198.41/∼htatewak/.
Received: 17 June 1998 / Accepted: 4 August 1998 / Published online: 23 November 1998 相似文献
152.
Contracted Gaussian-type function (CGTF) basis sets are reported for valence p orbitals of the six alkali and alkaline-earth atoms Li, Be, Na, Mg, K, and Ca for molecular applications. These sets are
constructed by Roothaan–Hartree–Fock calculations for the ns → np excited states of atoms, in which both linear and nonlinear parameters of CGTFs are variationally optimized. The present
CGTF sets reproduce well the numerical Hartree–Fock ns → np excitation energies: the largest error is 0.0009 hartrees for Li. New CGTFs are tested with diatomic Li2, Na2, K2, and MH molecules, where M = Li, Be, Na, Mg, K, and Ca, by self-consistent-field (SCF) and multiconfiguration SCF calculations.
The resultant spectroscopic constants compare well with those of more elaborate calculations and are sufficiently close to
experimental values, supporting the efficiency of the present set for the valence p orbitals.
Received: 9 July 1998 / Accepted: 17 September 1998 / Published online: 1 February 1999 相似文献
153.
154.
155.
Nobuyoshi Yasuda 《ChemInform》2002,33(39):262-262
156.
Yoshiaki Ueda Takanori Koga Hideaki Misawa Noriaki Suetake Eiji Uchino 《Optical Review》2017,24(3):406-415
In the present paper, we propose an image contrast enhancement method that can enhance the contrast of a color image naturally by taking account of a color space shape. The proposed method realizes the natural enhancement based on two kinds of intensity histograms: a gradient-norm-based histogram and an ideal histogram derived from the shape of a color space. The former histogram is used to suppress over-enhancement in the flat regions of an image and the latter histogram is used to prevent the whole image from being darken. Concretely, the aforementioned intensity histograms are appropriately mixed into a histogram with a weight based on the average intensity of the input image. The contrast enhancement of the input image is realized using the cumulative histogram of the mixed histogram as an intensity transform function. To verify the validity of the proposed method, in experiments, the proposed method is applied to a variety of images and experimental results are evaluated qualitatively and quantitatively. 相似文献
157.
E. Y. Echkina I. N. Inovenkov T. Zh. Esirkepov Y. Fukuda J. Koga S. V. Bulanov 《Laser Physics》2009,19(2):228-230
We present the results of 3D PIC and 2D PIC simulations of the ultra short high irradiance laser pulse interaction with targets where the plasma containing multicomponent cluster targets and multicluster cloud is imbedded in an underdense plasma. In both cases the laser radiation expels the electrons from the clusters and ejects them into the wake plasma wave generated by the ultrashort laser pulse in the underdense plasma. This provides a novel mechanism for the electron injection into the wake field for acceleration. 相似文献
158.
159.
Leo W.Y. Yeung Yuichi Miyake Sachi Taniyasu Keerthi S. Guruge Nobuyoshi Yamashita 《Analytica chimica acta》2009,635(1):108-5513
The widespread occurrence and environmental persistence of perfluorinated compounds (PFCs) received worldwide attention recently. Exhaustive analysis of all fluorinated compounds in an environmental sample can be daunting because of the constraints in the availability of analytical standards and extraction methods. Combustion ion chromatographic technique for trace fluorine analysis was used to assess the concentrations of known PFCs (e.g., PFOS, PFOA) and total fluorine (TF) in the blood of wild rats collected from Japan. The technique was further validated using tissues from PFOA-exposed rats. Six PFCs (PFOS, PFOSA, PFUnDA, PFDA, PFNA, and PFOA) were detected in all of the wild rat blood samples. Concentrations of extractable organic fluorine (EOF) in fraction 1 (Fr1; MTBE extraction) of wild rats ranged 60.9-134 ng F mL−1, while those in fraction 2 (Fr2; hexane) were below LOQ (32 ng F mL−1); TF concentrations in the blood of wild rats ranged from 59.9-192 ng F mL−1. The contribution of known PFCs in EOF-Fr1 (MTBE) varied from 9% to 89% (56% on average), and known PFC concentrations in TF content were less than 25%. In contrast, TF concentrations in the blood of PFOA-exposed rats ranged from 46900 to 111000 ng F mL−1, with PFOA contributing over 90% of TF. A comparison of results from the samples analyzed in this study and the literature revealed three distinct groups with PFOA/known PFC and TF levels (i.e., wild rats and general population, occupationally exposed workers, and PFOA-exposed laboratory rats). The mass balance analysis of the different forms of fluorine in blood suggested the presence of other forms of organic fluorine in addition to known PFCs. 相似文献
160.
The influences of atmospheric CO2 and H2O on the kinetics of the thermal decomposition of zinc carbonate hydroxide, Zn5(CO3)2(OH)6, were investigated by means of controlled rate evolved gas analysis (CREGA) coupled with TG. Although CO2 and H2O were evolved simultaneously in a single mass-loss step of the thermal decomposition, different effects of those evolved
gases on the kinetic rate behavior were observed. No distinguished effect of atmospheric CO2 was detected within the possible range of self-generated CO2 concentration. On the other hand, apparent acceleration effect by the increase in the concentration of atmospheric H2O was observed as the reduction of reaction temperature during the course of constant rate thermal decomposition. The catalytic
effect was characterized by the decrease in the apparent activation energy for the established reaction with increasing the
concentration of atmospheric H2O, accompanied by the partially compensating decrease in the pre-exponential factor. 相似文献