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21.
The present study illustrated the stability of linkage isomers of [Fe(CO)4(NCS)]? and [Fe(CO)4(SCN)]? by the use of PBE quantum method. It also investigated the polarity of solvent effect on dipole moment, structural parameters, and frontier orbital energies of complexes. The results indicated that the polarity of solvent had a significant effect on the frontier orbital energies and HOMO-LUMO gap. The character of Fe-C bonds of molecules was analyzed by Natural bond orbital (NBO) analysis. Back-bonding effect in these bonds was explored with calculation of quadrupole polarization of carbon atom by QTAIM analysis. Also, 14N NQR parameters were used for the illustration of Fe-NCS and Fe-SCN bonds. 相似文献
22.
Raymond J. Abraham Fahimeh Eivazi R. Nayyir-Mazhir Harry Pearson Kevin M. Smith 《Magnetic resonance in chemistry : MRC》1978,11(1):52-54
Reproducible proton chemical shifts in the porphyrin series are obtained when the spectrum is measured in chloroform using the zinc (II) complex of the porphyrin in the presence of an excess of pyrrolidine. This method is specifically demonstrated for the case of 2,4-dicyanodeuteroporphyrin-IX dimethyl ester which, as the free base, shows dramatic effects due to aggregation phenomena. The shifts obtained using the zinc (II) complex plus pyrrolidine method, which allow compilation of substituent chemical shifts in the porphyrin series, are shown to be the same as the less easily accessible infinite dilution shifts of the porphyrin free bases. 相似文献
23.
Milani Saeideh Ghaemimanesh Fatemeh Salimi Ali Hadavi Reza Bayat Ali Ahmad Alirezapour Behrouz Rabbani Hodjattallah 《Journal of Radioanalytical and Nuclear Chemistry》2018,316(1):267-273
Journal of Radioanalytical and Nuclear Chemistry - Receptor tyrosine kinase Ror1 is widely expressed during embryogenesis but it is absent within most mature tissues. However, expression of Ror1... 相似文献
24.
In this article, we give a necessary condition for the existence of periodic solutions of certain three dimensional autonomous systems. This may become useful in further investigations. Our claims are proved and supported by certain examples for the third order autonomous systems. 相似文献
25.
Abedinifar Fahimeh Babazadeh Rezaei Elham Biglar Mahmood Larijani Bagher Hamedifar Halleh Ansari Samira Mahdavi Mohammad 《Molecular diversity》2021,25(4):2571-2604
Molecular Diversity - Thiophene-based analogs have been fascinated by a growing number of scientists as a potential class of biologically active compounds. Furthermore, they play a vital role for... 相似文献
26.
A new fused heterocyclic derivatives of pyrrole containing acetonitrile or cyanoacetonitrile moiety at 3-position is described by a one-pot multicomponent reaction. The reaction of dimedone, various aniline, aryl glyoxal with malononitrile/ethyl cyanoacetate/methyl cyanoacetate under mild conditions. The present method does not involve any hazardous organic solvents or catalysts. The significant features of this method are readily available starting materials, good yields, and easy purification. 相似文献
27.
Z. Bayat J. Movaffagh 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2010,84(13):2293-2299
The partition coefficients (logP) of nucleoside analogs determined by the difference in the free energies of hydration and solvation in water-saturated octanol
using the thermodynamic integration method are reported. The logP values calculated in this approach are closer to the experimental values compared to other ab initio methods. Solvation free
energy in water and octanol, free energy of cavity formation in water and Henry’s constants, and some other parameters are
estimated at the density functional theory (DFT) and Hartree-Fock level with 6–31G*, 6–31G, and 6–31+G basis sets. Surface
area, mass, refractivity, volume, polarizability, and dipole moment are calculated for some drugs with HF and DFT methods.
The results show that log P decreases with the decrease in polarizability and the increase in dipole moment. 相似文献
28.
Mohammad Bayat Hossein Imanieh Nader Zabarjad Shiraz Mohammad Shah Qavidel 《Monatshefte für Chemie / Chemical Monthly》2010,15(2):333-338
Abstract
Isocyanides, dialkyl acetylenedicarboxylates, and non-cyclic anhydrides, for example acetic anhydride or benzoic anhydride, react in one-pot to afford 2,5-diaminofuran derivatives and dialkyl (E)-2-[(N-acyl-N-alkylamino)carbonyl]-2-butenedioates in fairly good yields at room temperature. 相似文献29.
In the present study a second-order calibration strategy for high performance liquid chromatography with diode-array detection (HPLC-DAD) has been developed using parallel factor analysis (PARAFAC) and has been applied for simultaneous determination of aflatoxins B1, B2, G1 and G2 in pistachio nuts in the presence of matrix interferences. Sample preparation was based on solvent extraction (SE) followed by solid phase extraction (SPE) on Bond Elut C18 cartridges. Since the sample preparation procedure was not selective to the analytes of interest, exploiting second-order advantage to obtain concentrations of individual analytes in the presence of uncalibrated interfering compounds seemed necessary. Appropriate pre-processing steps have been applied to correct background signals and the effect of retention time shifts. Transferred calibration data set obtained from standardization of solvent based calibration data has been used in prediction step. The results of PARAFAC on a set of spiked and naturally contaminated pistachio nuts indicated that the four aflatoxins could be successfully determined. The method was validated and multivariate analytical figures of merit were calculated. The advantages of the proposed method are using a low-cost SPE step relative to standard method of aflatoxin analysis (immune affinity column assay), a unique and simple isocratic elution program for all samples and a calibration transfer for saving both chemicals and time of analysis. This study show that coupling of SPE-HPLC-DAD with PARAFAC as a powerful second-order calibration method can be considered as an alternative method for resolution and quantification of aflatoxins in the presence of unknown interferences obtained through analysis of highly complex matrix of pistachio samples and cost per analysis can be reduced significantly. 相似文献
30.
Soraia Meghdadi Kurt Mereiter Ahmad Amiri Narges S. Mohammadi Fahimeh Zamani Mehdi Amirnasr 《Polyhedron》2010
A novel and highly efficient approach for the synthesis of H2Me2bqb and H2Me2bpb using ionic liquid as an environmentally benign reaction medium has been developed, eliminating the need for the pyridine as a toxic solvent. The Ni(II) complex of the dianionic ligand Me2bqb2−, [Me2bqb2− = 1,2-bis(quinoline-2-carboxamide)-4,5-dimethyl-benzene dianion], has been synthesized and characterized by elemental analyses and spectroscopic methods, and the crystal and molecular structure of [Ni(Me2bqb)] (1), has been determined by X-ray crystallography. The complex exhibits distorted square-planar NiN4 coordination geometry with two short and two long Ni–N bonds (Ni–N ∼1.85 and ∼1.96 Å, respectively). The electrochemical behavior of [Ni(Me2bqb)] (1), has been studied by cyclic voltammetry and compared with the analogous complex, [Ni(Me2bpb)] (2). 相似文献