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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.
András Gy. Németh Renáta Szabó Dr. Attila Domján Prof. György M. Keserű Dr. Péter Ábrányi-Balogh 《ChemistryOpen》2021,10(1):16-27
The development of a new three-component chromatography-free reaction of isocyanides, amines and elemental sulfur allowed us the straightforward synthesis of thioureas in water. Considering a large pool of organic and inorganic bases, we first optimized the preparation of aqueous polysulfide solution from elemental sulfur. Using polysulfide solution, we were able to omit the otherwise mandatory chromatography, and to isolate the crystalline products directly from the reaction mixture by a simple filtration, retaining the sulfur in the solution phase. A wide range of thioureas synthesized in this way confirmed the reasonable substrate and functional group tolerance of our protocol. 相似文献
3.
Accelerated phase transformations and chemical reactions of metastable aluminas and kaolinite, doped with Cu2
+, Mn3
+/Mn2
+ and Fe3
+/Fe2
+ ions, are accompanied with accelerated decrease of surface area and pore volume values. The phenomena in metal ion doped
samples are explained by a catalytic mechanism, in terms of the Jahn-Teller effect.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
4.
Julien Ferrari Christian Terreaux Tibor Kurtn Attila Szikszai‐Kiss Sndor Antus JeromeD. Msonthi Kurt Hostettmann 《Helvetica chimica acta》2003,86(8):2768-2778
Investigation of the methanol extract of the roots of Gnidia involucrata (Thymelaeaceae) led to the isolation and characterization of two new 3,8″‐biflavonoid diastereoisomers, named GB‐4 ( 6a ) and GB‐4a ( 6b ). Their absolute configurations were determined in mixture by on‐line LC/CD measurements, which also allowed the revision of absolute configurations of the biflavanoids GB‐1 and GB‐2, and the configurational assignment of GB‐3. 相似文献
5.
Márton Kiss 《Acta Mathematica Hungarica》2006,110(3):253-259
Summary New results for the eigenvalue ratios of vibrating strings are presented partially in connection with previous results concerning
Schr?dinger operators. 相似文献
6.
A new preconditioned conjugate gradient (PCG)-based domain decomposition method is given for the solution of linear equations
arising in the finite element method applied to the elliptic Neumann problem. The novelty of the proposed method is in the
recommended preconditioner which is constructed by using cyclic matrix. The resulting preconditioned algorithms are well suited
to parallel computation. 相似文献
7.
The concept of rigid sphericalt-designs was introduced by Bannai. He conjectured that there is a functionf(t, d) such that ifX is a sphericalt design in thed-dimensional Euclidean space so that |X|>f(t, d), theX is non-rigid. Furthermore, he asked to find examples of rigid but not tight sperical designs. In the present article we shall investigate the case whenX is an orbit of a finite reflection group and prove thatX is rigid iff tight for the groupsA
n
,B
n
,C
n
,D
n
,E
6,E
7,F
4,I
3.Research was partially supported by Hungarian National Research fund Grant No. 4267. 相似文献
8.
In this paper the effects of surface roughness and annealing temperature (T) of latex coating films on adhesion are discussed for the different stages of the film formation process. The surface free energy of latex films was assessed in terms of practical work of adhesion (W) (or adherence) using a custom-built adhesion-testing device (ATD), atomic force microscopy (AFM), and contact angle measurements. For preannealed latex films surface roughness averages (Ra) were determined from AFM height images and were related to the values of W obtained from ATD measurements at room temperature. The results obtained using these tests exhibiting surface behavior on different length scales indicate a dependence of the measured adhesion on surface roughness and temperature, as well as on the length scale of the measurements.First preannealed samples were studied, which were obtained by heat treatment above the respective glass transition temperatures (Tg). Increasing the temperature of preannealing resulted in a decrease of the adherence observed in ATD experiments at room temperature. However, on the nanoscale, using AFM, no significant variation of the adherence was observed. This observation can be explained by roughness arguments. Preannealing decreases roughness which results in lower adherence values measured by ATD while for essentially single asperity AFM experiments roughness has an insignificant effect. Specimens were also annealed over a constant period of time (90 min) at different temperatures. At the end of the heat treatment, adhesion was measured at the treatment temperature by ATD. The amplified effect of temperature observed in this case on adherence is attributed to the combination of roughness decrease and increasing test temperature. In a third set of experiments completely annealed samples were studied by ATD as well as by AFM as a function of temperature. With increasing T values ATD showed a decrease in adherence, which is attributed to a decreasing surface free energy of the annealed films at elevated T values. AFM, on the other hand, showed an opposite trend which is assigned to increasing penetration of the tip into the tip/wetting polymer samples versus increasing temperature. Finally, annealing isotherms as a function of time were investigated by ATD in situ at different temperatures. This last set of experiments allowed us to optimize annealing time and temperature to achieve complete curing. 相似文献
9.
Jürgen Kurths M. Carmen Romano Marco Thiel Grigory V. Osipov Mikhail V. Ivanchenko István Z. Kiss John L. Hudson 《Nonlinear dynamics》2006,44(1-4):135-149
We present two different approaches to detect and quantify phase synchronization in the case of coupled non-phase coherent
oscillators. The first one is based on the general idea of curvature of an arbitrary curve. The second one is based on recurrences
of the trajectory in phase space. We illustrate both methods in the paradigmatic example of the R?ssler system in the funnel
regime. We show that the second method is applicable even in the case of noisy data. Furthermore, we extend the second approach
to the application of chains of coupled systems, which allows us to detect easily clusters of synchronized oscillators. In
order to illustrate the applicability of this approach, we show the results of the algorithm applied to experimental data
from a population of 64 electrochemical oscillators. 相似文献
10.
A. M. Elaiw K. Kiss M. A. L. Caetano 《Journal of Applied Mathematics and Computing》2005,18(1-2):95-112
This work concerns the stabilization of uninfected steady state of an ordinary differential equation system modeling the interaction of the HIV virus and the immune system of the human body. The control variable is the drug dose, which, in turn, affects the rate of infection of CD4+ T cells by HIV virus. The feedback controller is constructed by a variant of the receding horizon control (RHC) method. Simulation results are discussed. 相似文献