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141.
Biswarup Pathak Devleena Samanta Prof. Dr. Rajeev Ahuja Prof. Dr. Purusottam Jena 《Chemphyschem》2011,12(13):2423-2428
Super‐ and hyperhalogens are a class of highly electronegative species whose electron affinities far exceed those of halogen atoms and are important to the chemical industry as oxidizing agents, biocatalysts, and building blocks of salts. Using the well‐known Wade–Mingos rule for describing the stability of closo‐boranes BnHn2? and state‐of‐the‐art theoretical methods, we show that a new class of super‐ and hyperhalogens, guided by this rule, can be formed by tailoring the size and composition of borane derivatives. Unlike conventional superhalogens, in which a central metal atom is surrounded by halogen atoms, the superhalogens formed according to the Wade–Mingos rule do not have to have either halogen or metal atoms. We demonstrate this by using B12H13 and its isoelectronic cluster CB11H12 as examples. We also show that while conventional superhalogens containing alkali atoms require at least two halogen atoms, a single borane‐like moiety is sufficient to give M(B12H12) clusters (M=Li, Na, K, Rb, Cs) superhalogen properties. In addition, hyperhalogens can be formed by using the above superhalogens as building blocks. Examples include M(B12H13)2 and M(CB11H12)2 (M=Li–Cs). This finding opens the door to an untapped source of superhalogens and weakly coordinating anions with potential applications. 相似文献
142.
The geometrical and electronic structures of Al(BO(2))(n) and Al(BO(2))(n)(-) (n = 1-4) clusters are computed at different levels of theory including density functional theory (DFT), hybrid DFT, double-hybrid DFT, and second-order perturbation theory. All aluminum borates are found to be quite stable toward the BO(2) and BO(2)(-) loss in the neutral and anion series, respectively. Al(BO(2))(4) belongs to the class of hyperhalogens composed of smaller superhalogens, and should possess a large adiabatic electron affinity (EA(ad)) larger than that of its superhalogen building block BO(2). Indeed, the aluminum tetraborate possesses the EA(ad) of 5.6 eV, which, however, is smaller than the EA(ad) of 7.8 eV of the AlF(4) supehalogen despite BO(2) is more electronegative than F. The EA(ad) decrease in Al(BO(2))(4) is due to the higher thermodynamic stability of Al(BO(2))(4) compared to that of AlF(4). Because of its high EA and thermodynamic stability, Al(BO(2))(4) should be capable of forming salts with electropositive counter ions. We optimized KAl(BO(2))(4) as corresponding to a unit cell of a hypothetical KAl(BO(2))(4) salt and found that specific energy and energy density of such a salt are competitive with those of trinitrotoluol (TNT). 相似文献
143.
This work addresses harvest planning problems that arise in the production of sugar and alcohol from sugar cane in Brazil. The planning is performed for two planning horizons, tactical and operational planning, such that the total sugar content in the harvested cane is maximized. The tactical planning comprises the entire harvest season that averages seven months. The operational planning considers a horizon from seven to thirty days. Both problems are solved by mixed integer programming. The tactical planning is well handled. The model for the operational planning extends the one for the tactical planning and is presented in detail. Valid inequalities are introduced and three techniques are proposed to speed up finding quality solutions. These include pre-processing by grouping and filtering the distance matrix between fields, hot starting with construction heuristic solutions, and dividing and sequentially solving the resulting MIP program. Experiments are run over a set of real world and artificial instances. A case study illustrates the benefits of the proposed planning. 相似文献
144.
Das BB Nothnagel HJ Lu GJ Son WS Tian Y Marassi FM Opella SJ 《Journal of the American Chemical Society》2012,134(4):2047-2056
An NMR method for determining the three-dimensional structures of membrane proteins in proteoliposomes is demonstrated by determining the structure of MerFt, the 60-residue helix-loop-helix integral membrane core of the 81-residue mercury transporter MerF. The method merges elements of oriented sample (OS) solid-state NMR and magic angle spinning (MAS) solid-state NMR techniques to measure orientation restraints relative to a single external axis (the bilayer normal) from individual residues in a uniformly (13)C/(15)N labeled protein in unoriented liquid crystalline phospholipid bilayers. The method relies on the fast (>10(5) Hz) rotational diffusion of membrane proteins in bilayers to average the static chemical shift anisotropy and heteronuclear dipole-dipole coupling powder patterns to axially symmetric powder patterns with reduced frequency spans. The frequency associated with the parallel edge of such motionally averaged powder patterns is exactly the same as that measured from the single line resonance in the spectrum of a stationary sample that is macroscopically aligned parallel to the direction of the applied magnetic field. All data are collected on unoriented samples undergoing MAS. Averaging of the homonuclear (13)C/(13)C dipolar couplings, by MAS of the sample, enables the use of uniformly (13)C/(15)N labeled proteins, which provides enhanced sensitivity through direct (13)C detection as well as the use of multidimensional MAS solid-state NMR methods for resolving and assigning resonances. The unique feature of this method is the measurement of orientation restraints that enable the protein structure and orientation to be determined in unoriented proteoliposomes. 相似文献
145.
In this paper, the evolution of an acceleration wave and a characteristic shock for the system of partial equations describing one dimensional, unsteady, axisymmetric motion of transient pinched plasma has been considered. The amplitude of the acceleration wave propagating along the characteristic associated with the largest eigenvalue has been evaluated. The interaction of the acceleration wave with the characteristic shock has been investigated. The amplitudes of the reflected and transmitted waves and the jump in the shockwave acceleration after interaction are evaluated. 相似文献
146.
J. Jena 《Meccanica》2012,47(5):1209-1215
In this paper, Lie group of transformation method is used to investigate the self-similar solutions for the system of partial
differential equations describing a plasma with axial magnetic field (θ–pinch). The arbitrary constants occurring in the expressions for the infinitesimals of the local Lie group of transformations
give rise to two different cases of possible solutions i.e. with a power law and exponential shock paths. A particular solution
to the problem in one case has been found out. 相似文献
147.
Mitali Mishra Seetaram Mohapatra Nilima Priyadarsini Mishra Bighnanshu K. Jena Pravati Panda Sabita Nayak 《Tetrahedron letters》2019,60(33):150925
Heterocyclic compounds particularly five, six and seven membered ring containing heterocycles are the most abundant which constitute a staggeringly diverse and important class of molecules that occur ubiquitously in a variety of synthetic drugs, bioactive natural products, pharmaceuticals and agrochemicals. Owing to the glorious past and impressive present of the biologically active heterocyclic scaffolds, these skeletons have long been a subject of immense interest. Hence, substantial efforts have been made to the development of new and innovative synthetic strategies for the synthesis of these heterocycles involving use of different metal catalysts, organic and inorganic reagents etc. Among the different types of metal catalysts used, iron catalysts are one of the cheap and easily available. In recent time, several new and innovative iron(III) chloride catalyzed synthesis of heterocycles with structural diversity are coming in the forefront of the literature by the scientific community. This review highlights the advancements made so far by iron(III) chloride for the synthesis of different assemblies of small heterocycles covering the year 2014–2018. 相似文献
148.
Pardhasaradhi P Madhav BTP Durga Prasad Tripathi RKNR Manepalli Jena U R 《Liquid crystals》2019,46(5):743-753
Synthesis, characterisation and phase transition studies in pure and 20 µl citrate-capped Au nano-dispersed liquid crystalline N-(p-n-hexyloxybenzylidene)-p-n-Nonyloxy aniline, 6O.O9, compounds are carried out using a polarising microscope attached with hot stage and camera to measure the phase transition temperatures. The enthalpy and transition temperatures are identified using differential scanning calorimetry. It is observed that the nematic transition temperature is decreased by the dispersion of citrate-capped Au nanoparticles into the liquid crystalline compound. Further, statistical parameters-based image enhancement algorithm is proposed to identify the crystalline phases in the pure and nano-doped liquid crystal compound and a transient SB mesophase is clearly observed through specified algorithm. Empirical result analysis clearly reveals the robustness of this method over existing image enhancement methods. 相似文献
149.
(Ni0.25Cu0.20Zn0.55)LaxFe2−xO4 ferrite with x=0.00, 0.025, 0.050 and 0.075 compositions were synthesized through nitrate–citrate auto-combustion method. Crystalline spinel ferrite phase with about 16–19 nm crystallite size was present in the as-burnt ferrite powder. These powders were calcined, compacted and sintered at 950 °C for 4 h. Initial permeability, magnetic loss and AC resistivity of different compositions were measured in the frequency range from 10 Hz to 10 MHz. Saturation magnetization and hysteresis parameters were measured at room temperature with a maximum magnetic field of 10 kOe. Permeability and AC resistivity were found to increase and magnetic loss decreased with La substitution for Fe, up to x=0.025. Saturation magnetization and coercive field also increases up to that limit. The electromagnetic properties were found best in the ferrite composition of x=0.025, which would be better for more miniaturized multi layer chip inductor. 相似文献
150.