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71.
Jose P. Abraham D. Sajan Joseph Mathew I. Hubert Joe V. George V. S. Jayakumar 《Journal of Raman spectroscopy : JRS》2008,39(12):1821-1831
The oroxylin, 5,7‐dihydroxy 6‐methoxy flavone is a potent natural product extracted from ‘Vitex peduncularis’. Density functional theory (DFT) at B3LYP/6‐311G(d,p) level has been used to compute energies of different conformers of oroxylin to find out their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. The conformer ORLN‐1 with torsion angles 0, 180, 180 and 0 degrees, respectively, for H13 O12 C6 C5, H14 O10 C4 C5, H13 O12 C6 C5 and H14 O10 C4 C5 is found to be most stable. The optimized geometry reveals that the dihedral angle φ between phenyl ring B and the chrome part of the molecule in − 19.21° is due to the repulsive force due to steric interaction between the ortho‐hydrogen atom H29 of the B ring and H18 of the ring C (H29·H18 = 2.198 Å). A vibrational analysis based on the near‐infrared Fourier transform(NIR‐FT) Raman, Fourier transform‐infrared (FT‐IR) and the computed spectrum reveals that the methoxy group is influenced by the oxygen lone pair‐aryl pz orbital by back donation. Hence the stretching and bending vibrational modes of the methoxy group possess the lowest wavenumber from the normal values of methyl group. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The intramolecular H‐bonding and nonbonded intramolecular interactions shift the band position of O10 H14 and O12 H13 stretching modes, which is justified by DFT results. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
72.
73.
Maliyakal D. Jayakumar Ranga V. Ramasesh 《The Journal of the Operational Research Society》1994,45(3):301-308
A computationally efficient decomposition technique for large-scale linear programs with an underlying linked staircase structure is presented in this paper. The technique utilizes a solution-cascading approach with subproblem solutions. On a set of test problems, drawn from a variety of applications, the procedure has resulted in a reduction in computation time averaging about 68% of the undecomposed time. Similar tests on groups of randomly generated problems resulted in time savings as high as 95%. Three features of the approach make it particularly attractive. First, it is a meta-algorithm. That is, it can be embedded within any appropriate LP solver, implying even better time savings with more efficient solvers. Second, the procedure should become relatively less expensive as the problem size increases. Third, the procedure easily lends itself to parallel processing. 相似文献
74.
3-Acetyl-4-hydroxyphenyl acrylate (AHPA) was synthesized by treating acryloyl chloride with 2,5-dihydroxy acetophenone in the presence of triethylamine at 0 °C. AHPA was polymerized in ethyl methyl ketone (EMK) at 70 °C by free radical polymerization under nitrogen atmosphere using benzoyl peroxide as initiator. The monomer and the polymer were characterized by FT-IR, 1H-NMR and 13C-NMR spectroscopy. The polymer-metal complexes were obtained by the reaction of chloroform solution of poly(AHPA) with aqueous solution of Cu(II)/Ni(II) acetates. The polymer-metal complexes were characterized by FT-IR and the results revealed that the ligands are coordinated through the oxygen of the keto group and oxygen of the phenolic -OH group to the metal ions. The electronic spectra and magnetic moment of polymer-metal complexes showed an distorted octahedral and square planar structure for poly(AHPA)-Ni(II) and poly(AHPA)-Cu(II) complexes respectively. The X-ray diffraction studies revealed that while the polymer was amorphous the polymer-metal complexes were crystalline. The thermal stability and glass transition temperature of the polymer-metal complexes were found to be higher than that of the polymer. 相似文献
75.
A novel surfactant peptide consisting of an arginine cation with laurate anion has been synthesized, purified and characterized.
The critical micellar concentration (cmc) of peptide in aqueous solutions has been determined using spectroscopic techniques
and is found to increase from 0.06 to 0.11 mM with increasing temperature (15–45 °C). Cmc is also determined in the presence
of salts like NaCl, KCl and sodium acetate and it is found that these electrolytes hinder aggregation with a significant increase
in the case of sodium acetate. The aggregation number of the surfactant peptide has been determined using fluorescence quenching
measurements and is observed to decrease from 14 to 6 with increasing temperature (15–45 °C). The standard free energy change
(ΔG
0
m) and standard enthalpy change (ΔH
0
m) of the peptide aggregate are found to be negative with a small positive value for standard entropy change (ΔS
0
m). The peptide aggregate seems to undergo phase transition above 50 °C as observed from UV–vis and fluorescence spectroscopy.
From pyrene binding studies, it is shown that the interior dielectric constant increases from 5.08 at 34 °C to 8.77 at 50 °C
and further decreases with increase in temperature indicating a phase change at 50 °C. Also, the ratio of excimer intensity
to monomer intensity, which is a measure of microviscosity of the aggregate, decreases with increase in temperature with a
change at 50 °C indicating a phase change.
Received: 14 February 1997 Accepted: 13 August 1997 相似文献
76.
Periasamy M Jayakumar KN Bharathi P 《Chemical communications (Cambridge, England)》2001,(18):1728-1729
Iminium salts are generated in situ, react with TiCl4-trialkylamines, and diaryl ketones to produce 3,3-diaryl-cyclobutanones in moderate to good yields. 相似文献
77.
James C Pettit GR Nielsen OF Jayakumar VS Joe IH 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2008,70(5):1208-1216
The NIR-FT Raman and FT-IR spectral studies of the novel antineoplastic and antiangiogenesis substance comprestatin A-4 prodrug (CA4P) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of CA4P have been investigated with the help of B3LYP density functional theory (DFT) method. The most preferred cis-configuration for its bioactivity has been demonstrated on the basis of torsional potential energy surface (PES) scan studies. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization and mesomeric effects have been analyzed using natural bond orbital (NBO) analysis. Detailed assignments of the vibrational spectra have been made with the aid of theoretically predicted vibrational frequencies. The optimized geometry shows near-planarity of phenyl rings and perpendicular conformation of meta substituted methoxy group. The vibrational analysis confirms the differently acting ring modes, steric repulsion, pi conjugation and back-donation. 相似文献
78.
FT Raman and IR spectra of the crystallized nonlinear optic (NLO) molecule, benzaldehyde phenylhydrazone (BPH) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of BPH have been investigated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). From the optimized geometry, the decrease in C–N bond length indicates the electron delocalization over the region of the molecule. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through CN–N skeleton. 相似文献
79.
Muthu Murugesan Vadivel Rajakumar Maria Scbibioh Rajadoss Jayakumar 《Colloid and polymer science》2002,280(12):1147-1150
The sodium salt of 4,5-dihydroxy-2,7-naphthalene disulphonic acid (chromotropic acid, DCA) self-assembles in aqueous media above its critical aggregate concentration (above 11 mM) to form organized aggregates as confirmed by conductometric, pH-metric and densitometric techniques. The molecular size of the aggregate was determined from gel filtration chromatographic studies. The molecular weight obtained in the postaggregate concentration region (100 mM) is about 1,660. The molecular weight of the aggregate indicates that four molecules of DCA constitute the aggregate. The results suggest that aggregate formation at high concentrations could explain the monodisperse spontaneous oligomerization in phenolic compounds. 相似文献
80.
The effect of magnetic field and the concentration of Mn2+ ion on the Coulombic interaction energy of a double acceptor impurity in a Cd1−xMnxTe/CdTe semimagnetic Spherical Quantum Dot is computed in the effective mass approximation using the variational principle. Results are presented and discussed. 相似文献