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排序方式: 共有126条查询结果,搜索用时 31 毫秒
1.
Arumugam Thangavel Marika Wieliczko Christopher Scarborough Birger Dittrich John Bacsa 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(11):936-943
In the crystal structure of the title homoleptic CrII complex, [Cr(CH3CN)6](C24H20B)2·CH3CN, the [Cr(CH3CN)6]2+ cation is a high‐spin d4 complex with strong static, rather than dynamic, Jahn–Teller distortion. The electron density of the cation was determined by single‐crystal X‐ray refinements using aspherical structure factors from wavefunction calculations. The detailed picture of the electronic density allowed us to assess the extent and directionality of the Jahn–Teller distortion of the CrII cation away from idealized octahedral symmetry. The topological analysis of the aspherical d‐electron density about the CrII cation showed that there are significant valence charge concentrations along the axial Cr—N axes. Likewise, there were significant valence charge depletions about the CrII cation along the equatorial Cr—N bonds. These charge concentrations are in accordance with a Jahn–Teller‐distorted six‐coordinate complex. 相似文献
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Stepwise Halide‐Triggered Double and Triple Catenation of Self‐Assembled Coordination Cages 下载免费PDF全文
Rongmei Zhu Jens Lübben Priv.‐Doz. Dr. Birger Dittrich Prof. Dr. Guido H. Clever 《Angewandte Chemie (International ed. in English)》2015,54(9):2796-2800
A simple self‐assembled [Pd2 L 4] coordination cage consisting of four carbazole‐based ligands was found to dimerize into the interpenetrated double cage [3 X@Pd4 L 8] upon the addition of 1.5 equivalents of halide anions (X=Cl?, Br?). The halide anions serve as templates, as they are sandwiched by four PdII cations and occupy the three pockets of the entangled cage structure. The subsequent addition of larger amounts of the same halide triggers another structural conversion, now yielding a triply catenated link structure in which each PdII node is trans‐coordinated by two pyridine donors and two halide ligands. This simple system demonstrates how molecular complexity can increase upon a gradual change of the relative concentrations of reaction partners that are able to serve different structural roles. 相似文献
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Anatol P. Spork Stefan Koppermann Birger Dittrich Regine Herbst-Irmer Christian Ducho 《Tetrahedron: Asymmetry》2010,21(7):763-766
The reaction of protected uridine 5′-aldehydes with sulfur ylides has been reinvestigated. Further transformation of the resulting epoxide product provided a compound of which a single crystal for X-ray diffraction was obtained. As a consequence from the elucidated structure, the stereochemical configuration of the epoxide furnished by the sulfur ylide reaction was revised. Based on these results, an efficient synthesis of the core structure of the naturally occurring muraymycin and caprazamycin nucleoside antibiotics was developed. 相似文献
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Schädler M Meyer BT Kollmeier B 《The Journal of the Acoustical Society of America》2012,131(5):4134-4151
In an attempt to increase the robustness of automatic speech recognition (ASR) systems, a feature extraction scheme is proposed that takes spectro-temporal modulation frequencies (MF) into account. This physiologically inspired approach uses a two-dimensional filter bank based on Gabor filters, which limits the redundant information between feature components, and also results in physically interpretable features. Robustness against extrinsic variation (different types of additive noise) and intrinsic variability (arising from changes in speaking rate, effort, and style) is quantified in a series of recognition experiments. The results are compared to reference ASR systems using Mel-frequency cepstral coefficients (MFCCs), MFCCs with cepstral mean subtraction (CMS) and RASTA-PLP features, respectively. Gabor features are shown to be more robust against extrinsic variation than the baseline systems without CMS, with relative improvements of 28% and 16% for two training conditions (using only clean training samples or a mixture of noisy and clean utterances, respectively). When used in a state-of-the-art system, improvements of 14% are observed when spectro-temporal features are concatenated with MFCCs, indicating the complementarity of those feature types. An analysis of the importance of specific MF shows that temporal MF up to 25 Hz and spectral MF up to 0.25 cycles/channel are beneficial for ASR. 相似文献
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Robert Kingsford‐Adaboh Manja Grosche Birger Dittrich Peter Luger 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1274-1276
In the title compound, C6H14N4O2·H2O, the α‐amino group is neutral. The molecular side chain including the guanidinium group is not fully extended, having a near gauche–gauche conformation [χ3 = 59.0 (1)°; χ4 = 72.8 (1)°]. The network of hydrogen bonds stabilizing the crystal lattice includes those formed between the deprotonated and negatively charged α‐carboxylate groups and the positively charged amino groups of the guanidinium group of neighbouring molecules. N—H?O=C and water‐mediated N—H?O hydrogen bonds link individual molecules to produce pairs of spiral motifs laterally connected by N—H?O and C—H?O hydrogen bonds. 相似文献
10.
Whitten AE Dittrich B Spackman MA Turner P Brown TC 《Dalton transactions (Cambridge, England : 2003)》2004,(1):23-29
High-resolution X-ray diffraction data have been collected on the cubic polymorph of antimony(III) oxide (senarmontite) to determine the charge distribution in the crystal. The results are in quantitative agreement with crystal Hartree-Fock calculations for this polymorph, and have been compared with theoretical calculations on the orthorhombic polymorph (valentinite). Information about the nature of bonding and relative bond strengths in the two polymorphs has been extracted in a straightforward manner via topological analysis of the electron density. All the close contacts in both polymorphs are found to be similar in nature based on the value of the Laplacian, the magnitude of the electron density and the local energy density at the bond critical points, and these characterise the observed interactions as substantially polar covalent, similar to molecular calculation results on Si-O and Ge-O. Electrostatic potential isosurfaces reveal the octopolar nature of this function for senarmontite, and shed light on the observed packing arrangement of Sb4O6 molecules in the crystal. 相似文献