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71.
Structural Chemistry - Ab initio computation is performed on the binuclear sandwich complexes, M2(η5-Sb5)2. Eclipsed and staggered conformations are generated due to the η5 mode of... 相似文献
72.
In this study, we evaluate power law inflation (PLI) with a monomial potential and obtain a novel exact solution. It is well known that the conventional PLI with an exponential potential is inconsistent with the Planck data. Unlike the standard PLI, the present model does not encounter the graceful exit problem, and the results agree fairly well with recent observations. In our analysis, we calculate the spectral index and the tensor-to-scalar ratio, both of which agree very well with recent observational data and are comparable with those of other modified inflationary models. The employed technique reveals that the large cosmological constant decreases with the expansion of the universe in the case of the PLI. The coupling of the inflaton with gravitation is the primary factor in this technique. The basic assumption here is that the two metric tensors in the gravitational and inflaton parts correspond to different conformal frames, which contradicts with the conventional PLI, where the inflaton is directly coupled with the background metric tensor. This fact has direct applications to different dark energy models and the assisted quintessence theory. 相似文献
73.
Senelani D. Hove-Musekwa Farai Nyabadza Christinah Chiyaka Prasenjit Das Agraj Tripathi Zindoga Mukandavire 《Mathematical and Computer Modelling》2011,53(9-10):1583-1595
Although cholera has existed for ages, it has continued to plague many parts of the world. In this study, a deterministic model for cholera in a community is presented and rigorously analysed in order to determine the effects of malnutrition in the spread of the disease. The important mathematical features of the cholera model are thoroughly investigated. The epidemic threshold known as the basic reproductive number and equilibria for the model are determined, and stabilities are investigated. The disease-free equilibrium is shown to be globally asymptotically stable. Local stability of the endemic equilibrium is determined using centre manifold theory and conditions for its global stability are derived using a suitable Lyapunov function. Numerical simulations suggest that an increase in susceptibility to cholera due to malnutrition results in an increase in the number of cholera infected individuals in a community. The results suggest that nutritional issues should be addressed in impoverished communities affected by cholera in order to reduce the burden of the disease. 相似文献
74.
Density functional theory as well as M?ller-Plesset investigations has been carried out on tetrafluoro cyclobutadiene, C4F4, to explore the origin of its nonplanarity. Although Petersson et al. (Petersson, E. J.; Fanuele, J. C.; Nimlos, M. R.; Lemal, D. M.; Ellison, G. B.; Radziszewski, J. G. J. Am. Chem. Soc. 1997, 119, 11122-11123) had earlier predicted a nonplanar geometry of this compound on the basis of spectral and bond orbital analysis, the explanation of the same from a more fundamental point of view is still missing. In the present study, we provide a heuristic explanation for the origin of nonplanarity of C4F4. The two major driving forces behind this nonplanar geometry are the unusual aromaticity of this cyclic homoatomic 4pi electron system and the second-order Jahn-Teller effect (SOJTE). These driving forces can well be explained by various energy and density parameters and also by nucleus-independent chemical shift (NICS) values. Aromaticity of a cyclic homoatomic 4pi electron system is quite remarkable. The enhancement of pi- delocalization as evidenced from molecular orbital analysis may be attributed to s-ppi mixing in nonplanar C4F4. 相似文献
75.
Dr. Rakesh Puttreddy Prof. Dr. Kari Rissanen Dr. Prasenjit Mal 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(17):6390-6393
Subcomponent self‐assembly from components A , B , C , D , and Fe2+ under solvent‐free conditions by self‐sorting leads to the construction of three structurally different metallosupramolecular iron(II) complexes. Under carefully selected ball‐milling conditions, tetranuclear [Fe4( AD 2)6]4? 22‐component cage 1 , dinuclear [Fe2( BD 2)3]2? 11‐component helicate 2 , and 5‐component mononuclear [Fe( CD 3)]2+ complex 3 were prepared simultaneously in a one‐pot reaction from 38 components. Through subcomponent substitution reaction by adding subcomponent B , the [Fe4( AD 2)6]4? cage converts quantitatively to the [Fe2( BD 2)3]2? helicate, which, in turn, upon addition of subcomponent C , transforms to [Fe( CD 3)]2+, following the hierarchical preference based on the thermodynamic stability of the complexes. 相似文献
76.
77.
Samantaray MK Pang K Shaikh MM Ghosh P 《Dalton transactions (Cambridge, England : 2003)》2008,(36):4893-4902
An unique long-range 1,7-bromination reaction is observed in gold(iii) complexes of N-(aryl)imino functionalized N-heterocyclic carbene with the bromination occurring at two different carbon (sp(2) and sp(3)) centers spatially separated by ca. 6.4 A but existing in extended conjugation to each other. In particular, the unusual distant 1,7-brominated gold(iii) complexes [1-R-3-{N-(p-bromo-2,6-di-i-propylphenylimino)-2-phenyl-1-bromoethyl}imidazol-2-ylidene]AuBr(3) [R = Me (), i-Pr (), t-Bu (), -CH(2)Ph ()] were synthesized cleanly at room temperature under ambient conditions from the reactions of molecular bromine with the gold(i) complexes [1-R-3-{N-(2,6-di-i-propylphenylimino)-2-phenylethyl}imidazol-2-ylidene]AuCl [R = Me (), i-Pr (), t-Bu (), -CH(2)Ph ()]. All of the 1,7-bromination products (, , and ) have been structurally verified by X-ray diffraction studies. 相似文献
78.
Schmittel M Kalsani V Michel C Mal P Ammon H Jäckel F Rabe JP 《Chemistry (Weinheim an der Bergstrasse, Germany)》2007,13(21):6223-6237
The assembly of a rigid macrocycle with two exotopic phenanthroline binding sites in combination with linear bis- or trisphenanthrolines and copper(I) ions is used to generate nanoscale double and triple deckers, the latter showing a tubular structure. With supramolecular chemistry expanding to dynamic, large cavity, nanoscale structures, it becomes increasingly important to use robust assembly protocols as well as reliable characterization techniques. To fully elucidate and to describe the dynamic nature of metallonanoscaffolds with large voids, we applied a battery of both direct and indirect solution-state characterization methods. These methods along with the conventional direct methods provide a very useful tool for characterizing tubular nanoscaffold aggregates. 相似文献
79.
Ayan Chatterjee Chiranjit Mahato Dibyendu Das 《Angewandte Chemie (International ed. in English)》2021,60(1):202-207
Biocatalytic reaction networks integrate complex cascade transformations via spatial localization of multiple enzymes confined within the cellular milieu. Inspired by nature's ingenuity, we demonstrate that short peptide‐based cross‐β amyloid nanotubular hybrids can promote different kinds of cascade reactions, from simple two‐step, to multistep, to complex convergent cascades. The compartmentalizing ability of paracrystalline cross‐β phases was utilized to colocalize sarcosine oxidase (SOX) and hemin as an artificial peroxidase. Further, the catalytic potential of the amyloid nanotubes with ordered arrays of imidazoles were used as hydrolase mimic. The SOX‐hemin amyloid nanohybrids featuring a single extant enzyme could integrate different logic networks to access complex digital designs with the help of three concatenated AND gates and biologically relevant stimuli as inputs. 相似文献
80.
An aprotic imidazole based zwitterionic-salt, 4-(3-methylimidazolium)-butane sulfonate has been found to be an efficient organocatalyst for tetrahydropyranylation by the reaction of 3,4-dihydro-2H-pyran (DHP) and different aliphatic alcohols as well as various phenolic compounds. The notable advantages of the present method are general applicability to various alcohols, clean reaction, production of no hazardous waste, open air reaction conditions and high yields. The catalyst can be reused without the loss of significant catalytic activity. 相似文献