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1.
NMR screening techniques in drug discovery and drug design 总被引:7,自引:0,他引:7
Brian J. Stockman Claudio Dalvit 《Progress in Nuclear Magnetic Resonance Spectroscopy》2002,41(3-4):187-231
2.
A.M. Mota M.L.Simes Gonalves J.P. Farinha J. Buffle 《Colloids and surfaces. A, Physicochemical and engineering aspects》1994,90(2-3):271-278
In order to study the influence of the adsorption of fulvic compounds on voltammetric signals and to understand better the adsorption of these compounds on hydrophobic natural water interfaces, adsorption studies of macromolecules such as poly(ethylene glycol) (HO(CH2CH2O)n) with molecular weight of 8000 were done on the mercury/water interface by a.c. voltammetry at the potential of zero charge. The maximum surface concentration, adsorption equilibrium constant and adsorption rate constant have been determined from the global adsorption mechanism, controlled by two determining steps: diffusion and kinetics of adsorption at the interface. 相似文献
3.
Dietrich Braun 《Angewandte Chemie (International ed. in English)》1976,15(8):451-459
One of the topical problems of macromolecular chemistry is the question of the extent to which macromolecules in solution or in the amorphous solid state can engage in mutual interpenetration. The present article is concerned primarily with recent investigations on cross-linking copolymerization and with inter-and intramolecular reactions of polymers as a contribution to the study of molecular shape. 相似文献
4.
A Laplace Transform (LT) method is used to improve the results obtained in a quasi-elastic scattering (QELS) experiment. This is designed to determine the characteristic parameters of a bimodal solution of spherical and rod-like macromolecules. The theoretical study and the experimental simulation are carried out for low light levels and the results show that the LT technique provides a real alternative to the second order correlation function, g(2)(τ), in QELS measurements for these particularly difficult experimental conditions. 相似文献
5.
Dendrimers are three dimensional nanosized synthetic molecules that have internal cavities and numerous surface groups. In recent times they have received increased attention in sensing applications. For dendrimers to be used as sensors, they most commonly require functionalization at their surface. This is because the surface is generally the first point of contact between the dendrimer and the outside world, hence surface functionalization serves to selectively home in on the target analyte. Further, sensor signals may be transmitted through surface functionalities e.g. fluorochromic molecules. It is therefore important to document surface functionalization approaches. Dendrimers with amine surface groups have the advantage of being able to be conjugated to other molecules via an amide linkage, which is one of the most fundamental and widespread chemical bonds in nature. In this paper we demonstrate the properties of dendrimers that make them so applicable to sensing. We review several methods for functionalizing dendrimers via an amide linkage, as well as present a review of surface functionalized polyamidoamine, polyamine, and polypeptide dendrimers that have been employed for biological, chemical and molecular sensing. 相似文献
6.
We use large-scale Monte Carlo simulations to test scaling theories for the electrostatic persistence length l
e of isolated, uniformly charged polymers with Debye-Hückel intrachain interactions in the limit where the screening length
κ-1 exceeds the intrinsic persistence length of the chains. Our simulations cover a significantly larger part of the parameter
space than previous studies. We observe no significant deviations from the prediction l
e∝κ-2 by Khokhlov and Khachaturian which is based on applying the Odijk-Skolnick-Fixman theories of electrostatic bending rigidity
and electrostatically excluded volume to the stretched de Gennes-Pincus-Velasco-Brochard polyelectrolyte blob chain. A linear
or sublinear dependence of the persistence length on the screening length can be ruled out. We show that previous results
pointing into this direction are due to a combination of excluded-volume and finite chain length effects. The paper emphasizes
the role of scaling arguments in the development of useful representations for experimental and simulation data.
Received 12 February 2002 相似文献
7.
Cyanobacteria and myxobacteria use slime secretion for gliding motility over surfaces. The slime is produced by the nozzle-like pores located on the bacteria surface. To understand the mechanism of gliding motion and its relation to slime polymerization, we have performed molecular dynamics simulations of a molecular nozzle with growing inside polymer chains. These simulations show that the compression of polymer chains inside the nozzle is a driving force for propulsion. There is a linear relationship between the average nozzle velocity and the chain polymerization rate with a proportionality coefficient dependent on the geometric characteristics of the nozzle such as its length and friction coefficient. This minimal model of the molecular engine was used to explain the gliding motion of bacteria over surfaces. 相似文献
8.
J.F. Sadoc R. Jullien N. Rivier 《The European Physical Journal B - Condensed Matter and Complex Systems》2003,33(3):355-363
An extension of the Voronoi tessellation, the Laguerre polyhedral decomposition, is introduced and applied to the analysis
of the packing geometry of amino-acids in folded proteins. This method considers an ensemble of points with different weights
and therefore it is well suited for a geometrical analysis of a set of objects with a wide size distribution. With this method
it is shown that the true volumes occupied by the amino-acids inside a protein is better described than with the standard
Voronoi procedure. This method allows defining unambiguously (without cut-off distance) the neighborhood for each amino-acid
in a given protein and contact matrices can be established which contain all topological informations on the internal structure.
Finally, a statistical analysis of the geometrical characteristics of the polyhedra attached to each amino-acid is done over
a collection of 35 proteins.
Received 20 November 2002 / Received in final form 26 March 2003 Published online 20 June 2003
RID="a"
ID="a"e-mail: sadoc@lps.u-psud.fr 相似文献
9.
S. Wolfling Y. Kantor 《The European Physical Journal B - Condensed Matter and Complex Systems》1999,12(4):569-577
Distribution of loops in a one-dimensional random walk (RW), or, equivalently, neutral segments in a sequence of positive
and negative charges is important for understanding the low energy states of randomly charged polymers. We investigate numerically
and analytically loops in several types of RWs, including RWs with continuous step-length distribution. We show that for long
walks the probability density of the longest loop becomes independent of the details of the walks and definition of the loops.
We investigate crossovers and convergence of probability densities to the limiting behavior, and obtain some of the analytical
properties of the universal probability density.
Received 8 January 1999 相似文献
10.
In this paper, we study the equilibrium properties of polymer chains end-tethered to a fluid membrane. The loss of conformational
entropy of the polymer results in an inhomogeneous pressure field that we calculate for Gaussian chains. We estimate the effects
of excluded volume through a relation between pressure and concentration. Under the polymer pressure, a soft surface will
deform. We calculate the deformation profile for a fluid membrane and show that close to the grafting point, this profile
assumes a cone-like shape, independently of the boundary conditions. Interactions between different polymers are also mediated
by the membrane deformation. This pair-additive potential is attractive for chains grafted on the same side of the membrane
and repulsive otherwise.
Received 20 April 2000 相似文献