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排序方式: 共有195条查询结果,搜索用时 312 毫秒
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Kavitha V Sundararajan K Viswanathan KS 《The journal of physical chemistry. A》2005,109(41):9259-9264
Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. Ab initio calculations were carried out at the HF and B3LYP level using 6-31++G basis set to support our experimental observations. The frequencies computed at the B3LYP level was found to fit well with our experimental data. A conformer with a C1(g(+/-)g(+/-)t) structure was predicted by our computations to be the ground state conformer. 相似文献
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A hydrothermal reaction of a mixture of ZnCO3, phosphoric acid, 1, 10‐phenanthroline in H2O gave rise to large plates of a new zinc phosphate, [(C12H8N2Zn)2(HPO4)(H2PO4)2], I . The structure consists of ZnO3N2 distorted trigonal‐bipyramidal and PO4 tetrahedral units linked through their vertices to give rise to a zero‐dimensional molecular solid (monomer). The structure of the monomer appears to be similar to the secondary building unit (SBU) 4 = 1, commonly found in many fibrous zeolites. To our knowledge, this is the first time this building unit has been isolated. The structure, with a unique composition, is stabilized by hydrogen bond interactions between the terminal —OH groups forms a one‐dimensional molecular wire and also by strong π…π interactions between the 1, 10‐phenanthroline units. Photoluminescence studies show that there is a ligand‐to‐metal charge transfer (LMCT). Crystal data: orthorhombic, space group = Fdd2 (no. 43), a = 40.4669(1), b = 7.4733(2), c = 17.4425(5)Å, V = 5274.9(2)Å3, Z = 8. 相似文献
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Lakshmanan Sivalingam Govindaraj Dharman Mahalakshmi K. Thirumurugan K. Ramalakshmi N. Antony S. Arul 《Structural chemistry》2021,32(4):1597-1609
Structural Chemistry - Chalcone derivatives (7a–k) have been synthesized and characterized by 1H-NMR, 13C-NMR, mass, and elemental analysis. The synthesized compounds 7a, 7d, and 7g have been... 相似文献
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Journal of Thermal Analysis and Calorimetry - More than a decade, a numerous experimental and theoretical studies of thermophysical properties of nanofluids are conducted to reveal its heat... 相似文献
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Debasish Roy Vinod Kumar Kshitish K. Acharya Kavitha Thirumurugan 《Applied biochemistry and biotechnology》2014,172(1):102-114
Human maltase glucoamylase (MGAM) is a potent molecular target for controlling post prandial glucose surplus in type 2 diabetes. Binding of small molecules from Syzygium sp. with α-glucosidase inhibitory potential in MGAM has been investigated in silico. Our results suggest that myricetin was the most potent inhibitor with high binding affinity for both N- and C-terminals of MGAM. Molecular dynamics revealed that myricetin interacts in its stretched conformation through water-mediated interactions with C-terminal of MGAM and by normal hydrogen bonding with the N-terminal. W1369 of the extended 21 amino acid residue helical loop of C-terminal plays a major role in myricetin binding. Owing to its additional sugar sites, overall binding of small molecules favours C-terminal MGAM. 相似文献
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The layered double hydroxides (LDHs) of Li and Al can be synthesized from the four polymorphs of Al(OH)3, namely gibbsite, bayerite, nordstrandite, and doyleite. The crystal structure of this class of compounds depends on the type of the precursor used due to their topotactic reaction mechanism. While the LDHs derived from gibbsite and bayerite yield different crystal structures, the incorporation of Li into nordstrandite was expected to yield new LDH structures different from those derived from gibbsite and bayerite. The structure of nordstrandite derived LDHs were however identical to that derived from the bayerite counterpart. The absence of symmetry in the interlayer of nordstrandite (C1) makes it unsuitable to accommodate the intercalating anions with different molecular symmetries. To make the interlayer gallery suitable for the anions, the metal hydroxide layers of the nordstrandite translate, transforming nordstrandite to bayerite. The bayerite with site symmetries Oh and C2 stabilizes the anions in the interlayer by hydrogen bonding. The transformation of nordstrandite to bayerite, when soaked in lithium salt solution is, therefore, a manifestation of the intercalating anions. 相似文献
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Amit Deshpande Rahul Jain T. Kavitha Satyanarayana V. Lokam Jaikumar Radhakrishnan 《Random Structures and Algorithms》2005,27(3):358-378
An error‐correcting code is said to be locally decodable if a randomized algorithm can recover any single bit of a message by reading only a small number of symbols of a possibly corrupted encoding of the message. Katz and Trevisan 12 showed that any such code C : {0, 1}n → Σm with a decoding algorithm that makes at most q probes must satisfy m = Ω((n/log |Σ|)q/(q?1)). They assumed that the decoding algorithm is non‐adaptive, and left open the question of proving similar bounds for adaptive decoders. We show m = Ω((n/log |Σ|)q/(q?1)) without assuming that the decoder is nonadaptive. © 2005 Wiley Periodicals, Inc. Random Struct. Alg., 2005 相似文献