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81.
Raphael M. Jay Sebastian Eckert Vinícius VazdaCruz Mattis Fondell Rolf Mitzner Alexander Fhlisch 《Angewandte Chemie (International ed. in English)》2019,58(31):10742-10746
Covalency is found to even out charge separation after photo‐oxidation of the metal center in the metal‐to‐ligand charge‐transfer state of an iron photosensitizer. The σ‐donation ability of the ligands compensates for the loss of iron 3d electronic charge, thereby upholding the initial metal charge density and preserving the local noble‐gas configuration. These findings are enabled through element‐specific and orbital‐selective time‐resolved X‐ray absorption spectroscopy at the iron L‐edge. Thus, valence orbital populations around the central metal are directly accessible. In conjunction with density functional theory we conclude that the picture of a localized charge‐separation is inadequate. However, the unpaired spin density provides a suitable representation of the electron–hole pair associated with the electron‐transfer process. 相似文献
82.
近年来实验发现扭曲型分子内电荷转移(TICT)分子具有独特的分子内电荷转移机理和不同寻常的NLO响应系数。本文在MP2/6-311++G(d,p)水平上,结合有限场方法系统探讨了不同共轭链及共轭链长度对TICT分子一阶超极化率β的影响,并与传统D-π-A分子相比较。研究表明,共轭链对TICT分子与传统D-π-A分子β影响不同,且随着共轭链增长,TICT分子β提高更为显著。特别是共轭链为苯环的P4分子,当苯环重复单元数n=3时,其β远远大于其它具有不同共轭链的分子。 相似文献
83.
Erin D. Speetzen Chideraa I. Nwachukwu Nathan P. Bowling Eric Bosch 《Molecules (Basel, Switzerland)》2022,27(5)
This study expands and combines concepts from two of our earlier studies. One study reported the complementary halogen bonding and π-π charge transfer complexation observed between isomeric electron rich 4-N,N-dimethylaminophenylethynylpyridines and the electron poor halogen bond donor, 1-(3,5-dinitrophenylethynyl)-2,3,5,6-tetrafluoro-4-iodobenzene while the second study elaborated the ditopic halogen bonding of activated pyrimidines. Leveraging our understanding on the combination of these non-covalent interactions, we describe cocrystallization featuring ditopic halogen bonding and π-stacking. Specifically, red cocrystals are formed between the ditopic electron poor halogen bond donor 1-(3,5-dinitrophenylethynyl)-2,4,6-triflouro-3,5-diiodobenzene and each of electron rich pyrimidines 2- and 5-(4-N,N-dimethyl-aminophenylethynyl)pyrimidine. The X-ray single crystal structures of these cocrystals are described in terms of halogen bonding and electron donor-acceptor π-complexation. Computations confirm that the donor-acceptor π-stacking interactions are consistently stronger than the halogen bonding interactions and that there is cooperativity between π-stacking and halogen bonding in the crystals. 相似文献
84.
The new compound 1-(2-methoxyphenyl)piperazinium chloranilate (MPP.CA) was synthesized and studied by the single crystal X-ray diffraction method. Its structure was confirmed by infrared spectroscopy. The crystal structure consists of ribbons of chloranilate anions and 1-(2-methoxyphenyl)piperazinium cations linked together by NH…O hydrogen bonds. Two protons are transferred from a chloranilic acid molecule to the nitrogen of the piperazine in this structure. Measurements of AC conductivity as a function of frequency at different temperatures indicated the hopping conduction mechanism; in addition, the variation of dielectric constant as a function of T confirmed the transition phase indicated by the differential scanning calorimetry (DSC). The physico-chemical properties, UV-Vis, DSC and dielectric properties are described. Hirshfeld surface analyzes all the intermolecular interactions involved within the structure, which are important to stabilize the structure. 相似文献
85.
From Packed “Sandwich” to “Russian Doll”: Assembly by Charge‐Transfer Interactions in Cucurbit[10]uril
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Wanjun Gong Xiran Yang Peter Y. Zavalij Prof. Lyle Isaacs Dr. Zhiyong Zhao Prof. Simin Liu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(49):17612-17618
As the host possessing the largest cavity in the cucurbit[n]uril (CB[n]) family, CB[10] has previously displayed unusual recognition and assembly properties with guests but much remains to be explored. Herein, we present the recognition properties of CB[10] toward a series of bipyridinium guests including the tetracationic cyclophane known as blue box along with electron‐rich guests and detail the influence of encapsulation on the charge‐transfer interactions between guests. For the mono‐bipyridinium guest (methylviologen, MV 2+), CB[10] not only forms 1:1 and 1:2 inclusion complexes, but also enhances the charge‐transfer interactions between methylviologen and dihydroxynaphthalene ( HN ) by mainly forming the 1:2:1 packed “sandwich” complex (CB[10] ? 2 MV 2+ ?HN ). For guest 1 with two bipyridinium units, an interesting conformational switching from linear to “U” shape is observed by adding catechol to the solution of CB[10] and the guest. For the tetracationic cyclophane‐blue box, CB[10] forms a stable 1:1 inclusion complex; the two bipyridinium units tilt inside the cavity of CB[10] according to the X‐ray crystal structure. Finally, a supramolecular “Russian doll” was built up by threading a guest through the cavities of both blue box and CB[10]. 相似文献
86.
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88.
The degenerate four wave mixing experiments have been performed in the N, N-dimethylformamide solutions of 3, 4, 9, 10-Tetramethylperylene (TMP) · AsF_6 and (TMP) · PF_6, respectively. The result showed that the two complexes have large nonlinear optical response. 相似文献
89.
The three-band Hubbard model — both pure and with static non-magnetic impurities — has been studied within a self-consistent
numerical Hartree-Fock (HF) scheme. The system shows nesting properties only in the absence of direct O-O hopping. Spin excitations
in the system are gapless with the existence of a Goldstone mode in the broken-symmetry state. The variation of spinwave velocity
with Cu-site Coulomb repulsion shows a (1/(2U
d)+(1/Δ)) dependence in the strong-coupling limit. Each non-magnetic impurity in the system gives rise to two gap states for
a particular spin and the local moment produced is robust even at finite concentration of mobile hole doping. The gapless
Goldstone mode is preserved even in case of unequal concentration of impurities on the two sublattices. 相似文献
90.