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11.
Dr. P. Thornton Greenland 《Theoretical chemistry accounts》1975,38(3):185-197
We give the continuum wave function solutions to the Schrödinger equation for an electron moving field of two point nuclei, as an expansion in terms of one centre Coulomb wave functions in a prolate elliptical coordinate system. These solutions may be chosen to have a convenient asymptotic behaviour, and tend to the conventional solutions of the Helmholtz equation in the limit that the nuclear charge goes to zero. In symmetric systems, where both nuclei have the same charge the angular wave functions are found to be identical with those occurring in the free case, and the expansion coefficients for the corresponding radial solutions are given for selected values of electron energy and nuclear separation.[/p] 相似文献
12.
[reaction: see text] The synthesis of four bioactive analogues of the somatostatin (SRIF-14) mimetic, beta-d-glucoside (+)-2, in which the C1 indole side chain is replaced with indole surrogates, has been achieved. These congeners, possessing the naphthyl, benzothiophene, benzyl, and benzofuran substituents, were predicted to satisfy the electrostatic requirements of the tryptophan binding pocket of SRIF. Unlike the previously described C4 picolyl and pyrazinyl congeners, these ligands bind the hSST4 receptor. 相似文献
13.
Field SJ Thornton NP Anderson LJ Gates AJ Reilly A Jepson BJ Richardson DJ George SJ Cheesman MR Butt JN 《Dalton transactions (Cambridge, England : 2003)》2005,(21):3580-3586
Protein film voltammetry of Paracoccus pantotrophus respiratory nitrate reductase (NarGH) and Synechococcus elongatus assimilatory nitrate reductase (NarB) shows that reductive activation of these enzymes may be required before steady state catalysis is observed. For NarGH complementary spectroscopic studies suggest a structural context for the activation. Catalytic protein film voltammetry at a range of temperatures has allowed quantitation of the activation energies for nitrate reduction. For NarGH with an operating potential of ca. 0.05 V the activation energy of ca. 35 kJ mol-1 is over twice that measured for NarB whose operating potential is ca. -0.35 V. 相似文献
14.
Thomas P.E.Auf Der Heyde Craig S. Green Derek E. Needham David A. Thornton Gareth M. Watkins 《Journal of Molecular Structure》1981
The infrared spectra of the complexes [M(pyO)(H2O)Cl2] (M = Mn, Fe, Co, Ni, Cu; pyO = pyridine N-oxide) have been determined. Assignments of ν M-Opy, νM-OH2 and ν M-Cl are made by observing the effects of deuterating the coordinated pyO and H2O and replacing chloride by bromide in the Mn(II) complex. Assignments of metal—ligand modes in the mixed ligand complexes [M(pyO)(dmso)X2] (dmso = dimethylsulphoxide) are made by comparison with the spectra of (ML2X2] (L = pyO, dmso) and by observing the effects of deuteration of pyO and dmso. Structural aspects of the spectra are discussed. 相似文献
15.
Turowski M Yamakawa N Meller J Kimata K Ikegami T Hosoya K Tanaka N Thornton ER 《Journal of the American Chemical Society》2003,125(45):13836-13849
Hydrogen/deuterium isotope effects on hydrophobic binding were examined by means of reversed-phase chromatographic separation of protiated and deuterated isotopologue pairs for a set of 10 nonpolar and low-polarity compounds with 10 stationary phases having alkyl and aryl groups bonded to the silica surface. It was found that protiated compounds bind to nonpolar moieties attached to silica more strongly than deuterated ones, demonstrating that the CH/CD bonds of the solutes are weakened or have less restricted motions when bound in the stationary phase compared with the aqueous solvent (mobile phase). The interactions responsible for binding have been further characterized by studies of the effects of changes in mobile phase composition, temperature dependence of binding, and QSRR (quantitative structure-chromatographic retention relationship) analysis, demonstrating the importance of enthalpic effects in binding and differentiation between the isotopologues. To explain our results showing the active role of the hydrophobic (stationary) phase we propose a plausible model that includes specific contributions from aromatic edge-to-face attractive interactions and attractive interactions of aliphatic groups with the pi clouds of aromatic groups present as the solute or in the stationary phase. 相似文献
16.
The infrared spectra of the sodium salts and the Mn(II), Co(II), Ni(II), Cu(II) and Zn(Il) chelates of anthranilic acid and 5-methyl-, 5-chloro-, 5-bromo-and 5-iodo-anthranilic acid are discussed. 15N-Labelling of sodium anthranilate and the complexes of anthranilic acid provides assignments of the ligand vibrations involving the amino group. The metal-ligand stretching frequencies (vM-N and vM-O) are assigned by observing the effects on the spectra caused by 15N-labelling, metal ion substitution and ligand substitution. The vCu-O bands are split by tetragonal distortion in the Cu(II) complex which involves elongation of the axial Cu~O bonds. The metal ion dependence of vM-N and vM-O parallels the Irving-Williams stability sequence. The ligand substituents shift vM-O in accordance with their inductive effects while vM-N exhibits a substituent dependence which is roughly the opposite of that shown by vM-O. 相似文献
17.
Summary The complexes M(acac)2(imidazole)2 (M = Co or NO and [M(acac)2B]n (M = Co, Ni or Zn; B = pyrazine or pyrimidine) have been prepared and their i.r. spectra determined over the 600–140 cm–1. range. The metal-oxygen and metal-nitrogen stretching frequencies, (M-O) and v(M-N), are assigned on the basis of the band shifts induced by deuteriation of the adducted base and by substitution of the metal ion. Three or fourv(M-O) bands are observed within the 600-200 cm–1 range. The twov(M-O) bands of higher frequency are considered to the coupled with internal ligand modes. TwovM-N) bands are observed within the 280–170 cm–1. range. The metal-ligand stretching frequencies are in good agreement with the values previously established for these vibrations in the [M(imidazole)6]2+ and Ni(acac)2(pyridine)2 complexes. 相似文献
18.
19.
Chen JP Meziani ZE Beck D Boyd G Chinitz LM Day DB Dennis LC Dodge G Filippone BW Giovanetti KL Jourdan J Kemper KW Koh T Lorenzon W McCarthy JS McKeown RD Milner RG Minehart RC Morgenstern J Mougey J Potterveld DH Rondon-Aramayo OA Sealock RM Smith LC Thornton ST Walker RC Woodward C 《Physical review letters》1991,66(10):1283-1286
20.