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排序方式: 共有815条查询结果,搜索用时 359 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
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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
4.
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
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Szantai E Ronai Z Szilagyi A Sasvari-Szekely M Guttman A 《Journal of chromatography. A》2005,1079(1-2):41-49
The investigation of the genetic background and phenotype structures of complex diseases, such as cardiovascular or psychiatric disorders and tumors, is one of the most scrutinized fields of the post genomic era. Besides the multiplex analysis of genetic markers and polymorphisms throughout the whole genome, more and more attention is focused on the interaction between the etiological factors of these traits. Haplotype determination, rather than multiplex genotyping seems to be one of the first building blocks of this endeavor. This review focuses on the importance and theoretical background of haplotyping, and summarizes the recent examples of novel and emerging haplotyping techniques by capillary gel electrophoresis based DNA fragment analysis, a powerful tool for the examination of the inheritance of complex traits. 相似文献
8.
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
9.
The service life of ABS polymer, stabilized by 2-(3,5-di-tert-butyl-4-hydroxyanilino)-4,6-bis(octylthio)-1,3,5-triazine and containing 50% of a modifying rubber component, was estimated from oxidative induction times measured by DSC in isothermal mode in the temperature interval 140–170°C. The lifetime of ABS powder at the actual temperature of drying was predicted by linear extrapolation according to Arrhenius. However, the extrapolated value was much longer than the real lifetime determined from the long-term oven aging tests at 70 and 90°C, simulating the industrial drying process. The effect of changes in the apparent activation energy of oxidation due to antioxidant consumption during polymer aging is discussed. 相似文献
10.
B. Király F. Tárkányi S. Takács Z. Kovács 《Journal of Radioanalytical and Nuclear Chemistry》2006,270(2):369-378
Summary Excitation functions of proton induced nuclear reactions on natural Te were investigated up to 18 MeV. Cross sections for
production of 121,123,124,126,128,130gI and 121gTe were measured. The new experimental data were compared with the results of ALICE-IPPE model calculations and with data
found in the literature and measured on natural or enriched Te targets. The new data can be effectively used for validation
of recommended cross sections of medically relevant 123I and 124I. 相似文献