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排序方式: 共有1371条查询结果,搜索用时 282 毫秒
1.
Attila Kovács 《International journal of quantum chemistry》2020,120(1):e26051
Lanthanide dinitrogen complexes, Ln(N2) x (x = 1-8), were investigated by Density Functional Theory computations using the B3LYP exchange-correlation functional in conjunction with quasirelativistic pseudopotentials for Ln. After a recent study on the lanthanum complexes (A. Kovács, Structural Chemistry 2018 , 29, 1825), the present study aimed to probe the changes upon variously filled 4f subshells of Ln on the structures, stabilities, and bonding properties in related complexes of Nd, Ho, and Lu. The bonding properties were assessed on the basis of natural atomic charges, Ln valence orbital populations, and analysis of bonding molecular orbitals. 相似文献
2.
L. Kováč 《Applied magnetic resonance》2007,31(1-2):11-28
The life course of the physicist and biologist George Feher may be seen as an epitome of science of the second half of the 20th century and the beginning of the 21st century. Feher, a native of Slovakia, barely escaped Nazism and communism and became a scientist in the USA. The Nazi concentration camps and the communist gulags have become a symbol of the 20th century. This symbol stands here to pose a question: How the two totalitarian systems, fraught with irrationality, may have arisen and thrived in parallel with an unprecedented expansion of science, the paragon of rationalism? The question has become even more urgent in the 21st century. The Ground Zero, an empty spot left after the collapse of the twin towers of the World Trade Center on 11 September 2001, has become the symbol of the entrance of humankind into the new millennium. We can do much, but we understand too little about who we are and what we are doing — this is a message that the two symbols convey about the precarious stage of our evolution. The second message concerns the role of artifacts, specifically scientific instruments, in the advancement of science. Human cultural evolution has been steadily progressing, in a form of a ratchet, only because artifacts have been continually evolving. Contrary to the common Popperian wisdom, the demarcation in science may not consist in the amenability to theoretical falsification, but rather in the amenability to instrumental grasping. Scientific instruments have empowered humans for impressive feats of manipulation with Nature and themselves. Knowledge arising in the course of autonomous evolution of artifacts may surpass the horizon of human understanding and grasping. New knowledge may still be power, but no longer the power of humans. We may need a revision of some fundamental ideas of European thought. Our understanding of the human mind may entirely reshape our comprehension of the nature of physical knowledge, and vice versa. 相似文献
3.
T. Gühne V. Gottschalch G. Leibiger H. Herrnberger J. Kovác J. Kovác Jr. R. Schmidt-Grund B. Rheinländer D. Pudis 《Laser Physics》2006,16(3):441-446
In this paper, we report on the design and optical properties of laser diodes with an emission wave-length of ~1170 nm based on an (InGa)As/GaAs double quantum well active layer. The back and front facet of the laser diodes were coated with SiOx dielectric films that influence the output optical power by enhancing or lowering the facet reflectivity. The measurements show improvement of the facet-coated laser diode properties in the threshold-current-density reduction along with light output power enhancement. Furthermore, a narrow far field pattern and high side mode suppression have been observed. 相似文献
4.
Imre Csiszár 《Bulletin of the Brazilian Mathematical Society》2006,37(4):453-459
A simple self-contained proof of Sanov's theorem in τ-topology is given, well suited for a first course on large deviations.
*This work was supported by the Hungarian National Foundation for Scientific Research under Grant T046376 相似文献
5.
Aiming at a simultaneous extension of Khintchine(X,X,m,T)(X,\mathcal{X},\mu,T)
and a set
A ? XA\in\mathcal{X}
of positive measure, the set of integers n such that
A T^2nA T^knA)(A)^k+1-\mu(A{\cap} T^{n}A{\cap} T^{2n}A{\cap} \ldots{\cap} T^{kn}A)>\mu(A)^{k+1}-\epsilon
is syndetic. The size of this set, surprisingly enough, depends on the length (k+1) of the arithmetic progression under consideration. In an ergodic system, for k=2 and k=3, this set is syndetic, while for kòf(x)f(Tnx)f(T2nx)? f(Tknx) dm(x)\int{f(x)f(T^{n}x)f(T^{2n}x){\ldots} f(T^{kn}x) \,d\mu(x)}
, where k and n are positive integers and f is a bounded measurable function. We also derive combinatorial consequences of these results, for example showing that for a set of integers E with upper Banach density d*(E)>0 and for all
{n ? \mathbbZ\colon d*(E?(E+n)?(E+2n)?(E+3n)) > d*(E)4-e}\big\{n\in\mathbb{Z}{\colon} d^*\big(E\cap(E+n)\cap(E+2n)\cap(E+3n)\big) > d^*(E)^4-\epsilon\big\} 相似文献
6.
István Szilágyi László. Horváth Imre Labádi Klara Hernadi István Pálinkó Tamás Kiss 《Central European Journal of Chemistry》2006,4(1):118-134
An imidazolate-bridged copper(II)-zinc(II) complex (Cu(II)-diethylenetriamino-μ-imidazolato-Zn(II)-tris(2-aminoethyl)amine perchlorate (denoted as “Cu,Zn complex”) and a simple copper(II) complex (Cu(II)-tris(2-aminoethyl)
amine chloride (“Cu-tren”) were prepared and immobilised on silica gel (by hydrogen or covalent bonds) and montmorillonite
(by ion exchange). The immobilised substances were characterised by FT-IR spectroscopy and their thermal characteristics were
also studied. The obtained materials were tested in two probe reactions: catalytic oxidation of 3,5-di-tert-butyl catechol (DTBC) (catecholase activity) and the decomposition of hydrogen peroxide (catalase activity). It was found
that the catecholase activity of the Cu,Zn complex increased considerably upon immobilization on silica gel via hydrogen bonds and intercalation by ion exchange among the layers of montmorillonite. The imidazolate-bridged copper(II)-zinc(II)
complex and its immobilised versions were inactive in hydrogen peroxide decomposition. The Cu(II)-tris(2-aminoethyl)amine
chloride complex displayed good catalase activity; however, immobilisation could not improve it. 相似文献
7.
8.
9.
The aim of this research work was to clarify the role of the mixed emulsifier in the structure formation and water binding
mode in the case of o/w creams prepared with different surfactants. The swelling behavior of mixed emulsifiers was examined
by means of direct investigation methods such as transmission electron microscopy (TEM) and X-ray diffraction. The detailed
structure image of the creams was created with the help of the latter. The influence of the structure of the hydrophilic gel
phase, and the structural changes during storage were studied with rheological methods. On the basis of the results, it can
be stated that the investigated creams had different structures from those mentioned in the literature: surfactant did not
create a mixed bilayer with the structure to furnish fatty amphiphile; instead, micelles were formed. These results correlated
well with the results of the rheological tests. 相似文献
10.
During nitroxide-mediated polymerization (NMP) in the presence of a nitroxide R2(R1)NO*, the reversible formation of N-alkoxyamines [P-ON(R1)R2] reduces significantly the concentration of polymer radicals (P*) and their involvement in termination reactions. The control of the livingness and polydispersity of the resulting polymer depends strongly on the magnitude of the bond dissociation energy (BDE) of the C-ON(R1)R2 bond. In this study, theoretical BDEs of a large series of model N-alkoxyamines are calculated with the PM3 method. In order to provide a predictive tool, correlations between the calculated BDEs and the cleavage temperature (T(c)), and the dissociation rate constant (k(d)), of the N-alkoxyamines are established. The homolytic cleavage of the N-OC bond is also investigated at the B3P86/6-311++G(d,p)//B3LYP/6-31G(d), level. Furthermore, a natural bond orbital analysis is carried out for some N-alkoxyamines with a O-C-ON(R1)R2 fragment, and the strengthening of their C-ON(R1)R2 bond is interpreted in terms of stabilizing anomeric interactions. 相似文献