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971.
Joan Ribas Josep M. Juliá Xavier Solans Manuel Font-Altaba Antonio Isalgué Xavier Tejada 《Transition Metal Chemistry》1984,9(2):57-62
Summary The two new title compounds have been synthesized and characterized by x-ray crystal structure and spectroscopic measurements. Both compounds are air-stable and isomorphous. The crystal system, space group and Z for both compounds are: hexagonal, p61 and 6. Lattice constants for the CoIII and CrIII complexes are as follows:a = 9.674(3) Å,c = 37.196(6) Å anda = 9.786(3) Å,c = 37.852(6) A, respectively. The molecular structure shows a great distortion in the Fe-C-N-M torsion angle [–46.8(7)° and –51.3(7)°, respectively] which has been interpreted as due to the presence of the NO ligand. The spectral studies confirm the presence of the -cyano ligand by the clear splitting of the (CN) stretching vibration atca. 2200 cm–1 and the shift of 15–20 nm towards higher frequencies in the first d-d transition of MIII. The13C-n.m.r. spectrum of the diamagnetic CoIII complex confirms the presence of the -cyano ligand in solution and, as in the solid phase, the bridging group iscis to the NO of the nitroprusside. The Mössbauer spectra show that the principal axis component of electric field gradient tensor will most likely be directed in the Fe-NO direction (as in the nitroprusside ion) and not towards the CN bridge. 相似文献
972.
Krishnakumar V Xavier RJ 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,61(1-2):253-260
The solid phase mid FTIR and FT-Raman spectra of 3,5-dibromopyridine (3,5-DBP) and 3,5-dichloro-2,4,6-trifluoropyridine (3,5-DCTFP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The spectra were interpreted with the help of normal coordinate analysis (NCA) following full structure optimisation and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G( *) method and basis set combination. The results of the calculations are applied to stimulate infrared and Raman spectra of the title compounds which showed excellent agreement with the observed spectra. 相似文献
973.
974.
Ichiya Ninomiya Chiyomi Hashimoto Toshiko Kiguchi Derek H.R. Barton Xavier Lusinchi Pierre Milliet 《Tetrahedron letters》1985,26(35):4187-4190
The standardised procedure for dehydrogenation of indolines into indoles with phenylseleninic anhydride was successfully applied to the final steps in the total synthesis of ergot alkaloids. 相似文献
975.
Kumar VK Keresztury G Sundius T Xavier RJ 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,61(1-2):261-267
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C(2) symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities. 相似文献
976.
Rong-Ming Liu Xavier F. D. Chillier Philippe Kamalaprija Ulrich Burger Fazil O. Gülaar 《Helvetica chimica acta》1996,79(4):989-998
Rearrangement of 5α- and 5β-cholesta-6,8(14)-dienes ( 13a and 13b , resp.) in the presence of anhydrous toluene-4-sulfonic acid in acetic acid leads to 5α- and 5β-12(13 → 14)-abeo-cholesta-8,13(17)-dienes ( 15a and 15b , resp.) via 5α- and 5β-cholesta-8,14-dienes ( 14a and 14b , resp.), respectively. Epimerization at C(20) of the spirosteradienes 15a and 15b occurs with increasing reaction time. Molecular-mechanics calculation of the relative stabilities of these compounds and of congeners thereof is in agreement with the observed reaction pathway. 相似文献
977.
The calculation of quantum similarity measures from second-order density functions contracted to intracule and extracule
densities obtained at the Hartree-Fock level is presented and applied to a series of atoms, (He, Li, Be, and Ne), isoelectronic
molecules (C2H2, HCN, CNH, CO, and N2), and model hydrogen-transfer processes (H2/H+, H2/Hot, H2/H−). Second-order quantum similarity measures and indices are found to be suitable measures for quantitatively analyzing electron-pair
density reorganizations in atoms, molecules, and chemical processes. For the molecular series, a comparative analysis between
the topology of pairwise similarity functions as computed from one-electron, intracule, and extracule densities is carried
out and the assignment of each particular local similarity maximum to a molecular alignment discussed. In the comparative
study of the three hydrogen-transfer reactions considered, second-order quantum similarity indices are found to be more sensitive
than first-order indices for analyzing the electron-density reorganization between the reactant complex and the transition
state, thus providing additional insights for a better understanding of the mechanistic aspects of each process.
Received: 7 July 1997 / Accepted: 29 October 1997 相似文献
978.
Alexey N. Bilyachenko Mikhail M. Levitsky Alexey I. Yalymov Alexander A. Korlyukov Viktor N. Khrustalev Anna V. Vologzhanina Lidia S. Shul'pina Nikolay S. Ikonnikov Alexander E. Trigub Pavel V. Dorovatovskii Xavier Bantreil Frdric Lamaty Jrme Long Joulia Larionova Igor E. Golub Elena S. Shubina Georgiy B. Shul'pin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2016,128(49):15586-15589
A series of four unprecedented heterometallic metallagermsesquioxanes were synthesized. Their cage‐like architectures have a unique type of molecular topology consisting of the hexairon oxo {Fe6O19} core surrounded in a triangular manner by three cyclic germoxanolates [PhGe(O)O]5. This structural organization induces antiferromagnetic interactions between the FeIII ions through the oxygen atoms. Evaluated for this first time in catalysis, these compounds showed a high catalytic activity in the oxidation of alkanes and the oxidative formation of benzamides from alcohols. 相似文献
979.
980.