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81.
Tachikawa H Yabushita A Kawasaki M 《Physical chemistry chemical physics : PCCP》2011,13(46):20745-20749
A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results. 相似文献
82.
We extend our previous analysis of the toy model that mimics the mode coupling theory of supercooled liquids and glass transitions to the out of equilibrium dynamics. We derive a self-consistent set of equations for correlation and response functions. 相似文献
83.
Field desorption mass spectra of underivatized oligoglycosides of spirostanol and its congeners and of hederagenin revealed the molecular weight and structural information. The basic predominance of the formation of stable ions of highly polar natural products (with 5–17 free OH functions) is clearly demonstrated. After the extraction and purification procedure from plant material the samples contained inorganic salts in concentrations between 0.01 and 0.1%. These salt impurities, mostly alkali halides, strongly promoted the attachment of alkali cations to the intact molecules and their fragments. The ions produced gave analytical information not only for the confirmation of the molecular weight but also for the identity of the aglycone and, to some extent, for the sequence of the sugars in the oligoglycosides. All spectra were recorded on photoplates at a resolution of better than 15000 and enabled the evaluation of the elemental composition of the ions generated. The drawbacks and merits of integrating ion recording using the photoplate for FD investigations of highly polar substances are discussed. 相似文献
84.
85.
A certain class of nonlinear evolution equations of one space dimension which permits kink type solutions and includes one-dimensional time-dependent Ginzburg-Landau (TDGL) equations and certain nonlinear wave equations is studied in some strong coupling approximation where the problem can be reduced to the study of kink dynamics. A detailed study is presented for the case of TDGL equation with possible applications to the late stage kinetics of order-disorer phase transitions and spinodal decompositions. A special case of kink dynamics of nonlinear wave equations is found to reduce to the Toda lattice dynamics. A new conservation law for dissipative systems is found which corresponds to the momentum conservation law for wave equations. 相似文献
86.
Masahiro Kawasaki Kazuo Kasatani Hiroyasu Sato Hisanori Shinohara Nobuyuki Nishi 《Chemical physics》1984,88(1):135-142
Molecular beams of halogenated hydrocarbons containing chlorine and bromine atoms were photodissociated using an excimer laser at 193 nm. Molecules photodissociated were HCCBr, HCCCH2Br, HCCCH2Cl, CH3Cl, C2H5Cl and i-C3H7Cl. The time-of-flight distributions of the photofragments were measured in order to study the primary processes and the dissociation dynamics. Generalizations consistent with the data are that atomic products (RX → R + X) result from direct dissociation of the CX repulsive singlet state, molecular elimination (RX → R′ + HX) is a result of a crossover to the ground state and triplet states are involved in the photodissociation of alkyne compounds. 相似文献
87.
88.
Enantioselective synthesis of the poison-frog alkaloids 237D, 207A, and two congeners of 235B' has been achieved. The absolute stereochemistry of 237D was determined to be 5S, 8S, 9R by the present synthesis. 相似文献
89.
Kawasaki I Tsunoda K Tsuji T Yamaguchi T Shibuta H Uchida N Yamashita M Ohta S 《Chemical communications (Cambridge, England)》2005,(16):2134-2136
A novel task-specific ionic ligand with an imidazolium salt moiety was synthesized, and its catalytic ability and recyclability for asymmetric transfer hydrogenation of acetophenone derivatives with a formic acid-triethylamine azeotropic mixture in an ionic liquid [bmim][PF6] was examined. 相似文献
90.