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排序方式: 共有2313条查询结果,搜索用时 15 毫秒
1.
Francesco Segatta David M. Rogers Naomi T. Dyer Ellen E. Guest Zhuo Li Hainam Do Artur Nenov Marco Garavelli Jonathan D. Hirst 《Molecules (Basel, Switzerland)》2021,26(2)
A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains. 相似文献
2.
We describe a new algorithm which uses the trajectories of a discrete dynamical system to sample the domain of an unconstrained objective function in search of global minima. The algorithm is unusually adept at avoiding nonoptimal local minima and successfully converging to a global minimum. Trajectories generated by the algorithm for objective functions with many local minima exhibit chaotic behavior, in the sense that they are extremely sensitive to changes in initial conditions and system parameters. In this context, chaos seems to have a beneficial effect: failure to converge to a global minimum from a given initial point can often be rectified by making arbitrarily small changes in the system parameters. 相似文献
3.
A. D. Rogers 《Acta Mathematica Hungarica》2006,110(1-2):13-21
Summary A lower bound is established for the strip discrepancy of a broad class of point distributions. The bound implies unbounded
strip discrepancy for equally weighted point distributions under favorable conditions. The methods of proof use notions from
integral geometry. 相似文献
4.
J. Song H. Jiang Z.J. Liu D.Y. Khang Y. Huang J.A. Rogers C. Lu C.G. Koh 《International Journal of Solids and Structures》2008,45(10):3107-3121
A finite-deformation theory is developed to study the mechanics of thin buckled films on compliant substrates. Perturbation analysis is performed for this highly nonlinear system to obtain the analytical solution. The results agree well with experiments and finite element analysis in wavelength and amplitude. In particular, it is found that the wavelength depends on the strain. Based on the accurate wavelength and amplitude, the membrane and peak strains in thin films, and stretchability and compressibility of the system are also obtained analytically. 相似文献
5.
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7.
Characterization of autocatalytic decomposition reactions is important
for the safe handling and storage of energetic materials. Isothermal differential
scanning calorimetry (DSC) has been widely used to detect autocatalytic decomposition
of energetic materials. However, isothermal DSC tests are time consuming and
the choice of experimental temperature is crucial. This paper shows that an
automatic pressure tracking calorimeter (APTAC) can be a reliable and efficient
screening tool for the identification of autocatalytic decomposition behavior
of energetic materials.
Hydroxylamine nitrate (HAN) is an important
member of the hydroxylamine family. High concentrations of HAN are used as
liquid propellants, and low concentrations of HAN are used primarily in the
nuclear industry for decontamination of equipment. Because of its instability
and autocatalytic decomposition behavior, HAN has been involved in several
incidents. 相似文献
8.
Chris Rasmussen Michelle Zandieh Karen King Anne Teppo 《Mathematical Thinking and Learning》2005,7(1):51-73
The purpose of this article is to contribute to the dialogue about the notion of advanced mathematical thinking by offering an alternative characterization for this idea, namely advancing mathematical activity. We use the term advancing (versus advanced) because we emphasize the progression and evolution of students' reasoning in relation to their previous activity. We also use the term activity, rather than thinking. This shift in language reflects our characterization of progression in mathematical thinking as acts of participation in a variety of different socially or culturally situated mathematical practices. For these practices, we emphasize the changing nature of students' mathematical activity and frame the process of progression in terms of multiple layers of horizontal and vertical mathematizing. 相似文献
9.
10.
Michelle J. S. Spencer Andrew Hung Ian K. Snook Irene Yarovsky 《Surface science》2003,540(2-3):420-430
The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers. 相似文献