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61.
In this paper, we introduced a summation‐integral type modification of Szász–Mirakjan operators. Calculation of moments, density in some space, a direct result and a Voronvskaja‐type result, are obtained. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
62.
Ganesan N Bauer BA Lucas TR Patel S Taufer M 《Journal of computational chemistry》2011,32(14):2958-2973
We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh Ewald method (PME) for solution of Poisson's Equation for the electrostatic potential under periodic boundary conditions. We discuss elements of our implementation of the PME algorithm on GPUs as well as pertinent performance issues. We proceed to show results of simulations of extended lipid bilayer systems using our program, FEN ZI. We performed simulations of DMPC bilayer systems consisting of 17,004, 68,484, and 273,936 atoms in explicit solvent. We present bilayer structural properties (atomic number densities, electron density profiles), deuterium order parameters (S(CD)), electrostatic properties (dipole potential, water dipole moments), and orientational properties of water. Predicted properties demonstrate excellent agreement with experiment and previous all-atom molecular dynamics simulations. We observe no statistically significant differences in calculated structural or electrostatic properties for different system sizes, suggesting the small bilayer simulations (less than 100 lipid molecules) provide equivalent representation of structural and electrostatic properties associated with significantly larger systems (over 1000 lipid molecules). We stress that the three system size representations will have differences in other properties such as surface capillary wave dynamics or surface tension related effects that are not probed in the current study. The latter properties are inherently dependent on system size. This contribution suggests the suitability of applying emerging GPU technologies to studies of an important class of biological environments, that of lipid bilayers and their associated integral membrane proteins. We envision that this technology will push the boundaries of fully atomic-resolution modeling of these biological systems, thus enabling unprecedented exploration of meso-scale phenomena (mechanisms, kinetics, energetics) with atomic detail at commodity hardware prices. 相似文献
63.
Sundaram N Chandrasekar S 《Langmuir : the ACS journal of surfaces and colloids》2011,27(20):12405-12410
The effects of shape and eccentricity on adhesion and detachment behavior of long, rodlike particles in contact with a half-space are analyzed using contact mechanics. The particles are considered to have cross sections that are squarish, oblate, or prolate rather than circular. Such cross sections are represented very generally by using superellipses. The contact mechanics model allows deduction of closed-form expressions for the contact pressure, load-contact size relation, detachment load, and detachment contact size. It is found that even relatively small deviations in shape from a cylinder have a significant influence on the detachment load. Eccentricity also affects the adhesive behavior, but to a lesser extent, with oblate shapes requiring larger separation loads than prolate shapes. The load-contact size solution reduces to that for a right-circular, cylindrical rod when the appropriate limit is taken. The detachment behavior of right-circular cylinders is also found to be mimicked by an entire family of rod shapes with different cross sections. 相似文献
64.
Mukherjee A Dateer RB Chaudhuri R Bhunia S Karad SN Liu RS 《Journal of the American Chemical Society》2011,133(39):15372-15375
We report two viable routes for the 1,2-difunctionalization of aminoalkynes using only oxidants. In the presence of a gold catalyst, nitrones enable the oxoamination of aminoalkynes 1 to form 2-aminoamides 2. With a suitable gold catalyst, nitrosobenzenes implement an alkyne/nitroso metathesis of the same substrates to give 2-oxoiminylamides 3. These two novel oxidations also provide 1,2-aminoalcohols with opposite regioselectivity via NaBH(4) reduction in situ. 相似文献
65.
Karan NS Sarkar S Sarma DD Kundu P Ravishankar N Pradhan N 《Journal of the American Chemical Society》2011,133(6):1666-1669
We report a reversible phase transformation of platelet-shaped ZnS nanostructures between wurtzite (WZ) and zinc blende (ZB) phases by reversible insertion/ejection of dopant Mn(II) ions induced by a thermocyclic process. In a reaction flask loaded with WZ ZnS platelets and Mn molecular precursors, during heating Mn ions are incorporated and change the phase of the host nanostructures to ZB; during cooling Mn ions are spontaneously ejected, returning the host nanoplatelets to the original WZ phase. These reversible changes are monitored for several cycles with PL, EPR, XRD, and HRTEM. Interestingly, the (0001) WZ platelets transform to (110) ZB following a nucleation and growth process triggered by a local increase/depletion of the Mn(2+) concentration in the nanocrystals. 相似文献
66.
Ghavtadze N Narayan R Wibbeling B Würthwein EU 《The Journal of organic chemistry》2011,76(13):5185-5197
(E)-3-(hetero)aryl-1-(2-((E)-(indolin-1-ylimino)methyl)phenyl)prop-2-en-1-ones 1 undergo 6-exo-trig cyclization reactions upon treatment with BF(3)·Me(2)S in dichloromethane at low temperature to give the tetralones 10 in good yield. This cyclization process can be considered to be an intramolecular Michael-type addition which is accompanied by an internal redox reaction as the indoline fragment is oxidized to indole with simultaneous hydrogen shift to nitrogen atom N1 and the α-carbon atom of the Michael system. The reactions at the iminic centers take place via umpolung of the classical carbonyl reactivity. The reaction is diastereoselective and affords exclusively 3,4-disubstituted α-tetralones 10 as trans-diastereomers. According to quantum chemical calculations the reactions take place under kinetic control with the trans-diastereomer being the kinetically favored product as it has the lower activation barrier compared to the cis-diastereomer. 相似文献
67.
Electronic states of the PbSi molecule up to 4 eV have been studied by carrying out ab initio based MRDCI calculations which include relativistic effective core potentials (RECPs) of both the atoms. The use of semicore RECPs of Pb produces better dissociation limits than the full-core one. However, the (3)P(0)-(3)P(1) splitting due to Pb is underestimated by about 4000 cm(-1). At least 25 bound electronic states of the Λ-S symmetry are predicted for PbSi. The computed zero-field-splitting in the ground state is about 544 cm(-1). A strong spin-orbit mixing changes the nature of the potential energy curves of many Ω states. The overall splitting among the spin components of A(3)Π is computed to be 4067 cm(-1). However, the largest spin-orbit splitting is reported for the (3)Δ state. A number of spin-allowed and spin-forbidden transitions are predicted. The partial radiative lifetime for the A(3)Π-X(3)Σ(-) transition is of the order of milliseconds. The computed bond energy in the ground state is 1.68 eV, considering the spin-orbit coupling. The vertical ionization energy for the ionization to the X(4)Σ(-) ground state of PbSi(+) is about 6.93 eV computed at the same level of calculations. 相似文献
68.
The presence of excess Pb(2+) in the building block consisting of RNA-mediated PbSe QDs induces polarization in PbSe resulting in an increased red fluorescence associated with enhanced charge separation and supramolecular interactions between different building blocks to produce nanotubular morphology in self-assembly. 相似文献
69.
70.
Effect of variation of dielectric constant on the magnetic field modulation of exciplex luminescence
The effect of variation of dielectric constant on the relative magnetic field effect in singlet luminescence has been studied
using a typical exciplex system at a saturating field. The study indicates strong specificity in the perturbation of the magnetic
field effect by alcoholic solvents. In contrast to alcohols where relative singlet magnetic field effect is of the order of
2% only, the magnetic field effect in non-alcoholic medium reaches as high as 9%. Moreover, dielectric constant variation
in alcohols yields curves which are distinctly different from those in non-alcoholic media. It turns out that this dependence
of magnetic field effect on dielectric constant is similar in all non-alcoholic solvent mixtures. An analytical study based
on Hong and Noolandi’s solution of Smoluchowski equation has been made. Derived expressions can interpret experimental curves
reasonably well. 相似文献