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41.
Liu XD Iimori T Nakatsuji K Komori F 《Physical review letters》2008,100(8):089601; author reply 089602
42.
Hasegawa JY Fujimoto K Swerts B Miyahara T Nakatsuji H 《Journal of computational chemistry》2007,28(15):2443-2452
Excited states of fluorescent proteins were studied using symmetry-adapted cluster-configuration interaction (SAC-CI) method. Protein-environmental effect on the excitation and fluorescence energies was investigated. In green fluorescent protein (GFP), the overall protein-environmental effect on the first excitation energy is not significant. However, glutamine (Glu) 94 and arginine (Arg96) have the red-shift contribution as reported in a previous study (Laino et al., Chem Phys 2004, 298, 17). The excited states of GFP active site (GFP-W22-Ser205-Glu222-Ser65) were also calculated. Such large-scale SAC-CI calculations were performed with an improved code containing a new algorithm for the perturbation selection. The SAC-CI results indicate that a charge-transfer state locates at 4.19 eV, which could be related to the channel of the photochemistry as indicated in a previous experimental study. We also studied the excitation and fluorescence energies of blue fluorescent protein, cyan fluorescent protein, and Y66F. The SAC-CI results are very close to the experimental ones. The protonation state of blue fluorescent protein was determined. Conformation of cyan fluorescent protein indicated by the present calculation agrees to the experimentally observed structure. 相似文献
43.
44.
Shuhei Fukawa Masahiko Hada Ryoichi Fukuda Shinji Tanaka Hiroshi Nakatsuji 《Journal of computational chemistry》2001,22(5):528-536
Linear and nonlinear halogen dependencies of the 13C magnetic shielding constants of CH4−nIn, CH4−nBrn, CCl4−nIn, and CBr4−nIn were fairly reproduced by the ab initio generalized unrestricted Hartree–Fock (GUHF)/finite perturbation (FP) method including spin‐orbit (SO) interaction and spin‐free relativistic (SFR) terms. As seen from the experimental trends, the calculated 13C chemical shifts in CCl4−nIn and CBr4−nIn depend linearly on n=0–4, while those in CH4−nIn and CH4−nBrn depend nonlinearly. We found that both the linear and nonlinear dependencies are due to the relativistic effects, and especially due to the Fermi–Contact (FC) term originating from the SO interaction. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 528–536, 2001 相似文献
45.
Open-shell reference version of the symmetry-adapted cluster (SAC) and SAC-configuration-interaction (CI) methods, termed open-shell reference (OR)-SAC and OR-SAC-CI methods, are developed and applied to inner-shell ionizations of CH4, NH3, H2O, and HF. The inner-shell ionization potentials and spectra calculated by the OR-SAC and OR-SAC-CI methods are in excellent agreement with the experimental data. Including both of the electron correlation and orbital relaxation is important for quantitative agreements. Timing comparisons with the SAC-CI general-R calculations that give similar high accuracies show an efficiency of the present OR-SAC and OR-SAC-CI methods. 相似文献
46.
T Shirahata K Shiratori S Kumeta T Kawamoto T Ishikawa SY Koshihara Y Nakano H Yamochi Y Misaki T Mori 《Journal of the American Chemical Society》2012,134(32):13330-13340
A series of quasi-one-dimensional molecular conductors (DMEDO-TTF)(2)XF(6) (X = P, As, and Sb), where DMEDO-TTF is dimethyl(ethylenedioxy)tetrathiafulvalene, undergo characteristic structural transitions in the range of 130-195 K for the PF(6) salt and 222-242 K for the AsF(6) salt. The dramatic structural transition is induced by the order of the ethylenedioxy moiety, and the resulting anion rotation leads to the reconstruction of the H···F interaction between the methyl groups and the anions. The unique hydrogen bonds play a crucial role in the transition. As a result, the molecular packing is rearranged entirely; the high-temperature molecular stacks with an ordinary quasi-triangular molecular network transforms to a quasi-square-like network, which has never been observed among organic conductors. Nonetheless, the low-temperature phase exhibits a good metallic conductivity as well, so the transition is a metal-metal (MM) transition. The resistivity measured along the perpendicular direction to the conducting ac-plane (ρ(⊥)) and the calculation of the Fermi surface demonstrate that the high-temperature metal phase is a one-dimensional metal, whereas the low-temperature metal phase has considerable interchain interaction. In the SbF(6) salt, a similar structural transition takes place around 370 K, so that the quasi-square-like lattice is realized even at room temperature. Despite the largely different MM transition temperatures, all these salts undergo metal-insulator (MI) transitions approximately at the same temperature of 50 K. The low-temperature insulator phase is nonmagnetic, and the reflectance spectra suggest the presence of charge disproportionation with small charge difference (0.14). 相似文献
47.
The 304 Å HeII photoelectron (PE) spectrum of a mixture of NO2 and N2O4 in the gaseous phase has been measured in the region up to 29 eV. By subtracting the HeII spectrum of NO2 from the mixed spectrum, the HeII spectrum due to N2O4 has been deduced, indicating that there are three new PE bands in the region 20—29 eV. Relative band intensities have also been obtained from the HeII of N2O4 below 16 eV, corrected for electron collecting efficiency. 相似文献
48.
Shinichi Nakatsuji Kenichiro Nakashima Kimiaki Yamamura Shuzo Akiyama 《Tetrahedron letters》1984,25(45):5143-5146
The synthesis of 2,4,6-trisubstituted pyrylium salts from 1,3,5-trisubstituted 1,4-pentadiyn-3-ols with HClO4 is reported for the first time. 相似文献
49.
50.
Robin T. Macaluso Satoru Nakatsuji B. Carter Zachary Fisk 《Journal of solid state chemistry》2005,178(11):3547-3553
Single crystals of Ce2PdGa12 have been synthesized in Ga flux and characterized by X-ray diffraction. This compound crystallizes in the tetragonal P4/nbm space group, Z=2 with lattice parameters of and . It shows strongly anisotropic magnetism and orders antiferromagnetically at TN∼11 K. A field-induced metamagnetic transition to the ferromagnetic state is observed below TN. Structure-property relationships with the related heavy-fermion antiferromagnet CePdGa6 are discussed. 相似文献