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1.
Zakrajšek Srečko Rajkovič Vladislav Bernik Mojca Jereb Eva Rajkovič Uroš 《Central European Journal of Operations Research》2021,29(3):841-857
Central European Journal of Operations Research - Digital competences are among the most important competences in modern society, with the education system playing a key role in the acquisition of... 相似文献
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S. B. Ellis S. J. Kiehl W. S. Hughes K. Schwabe W. C. Gardiner H. L. Sanders H. Yoshimura Hanna Jablezynska-Jedrzewska J. Domański W. A. Dorfman P. Nylén Barbara Stone F. Hovorka W. C. Dearing E. Biilmann W. Kordatzki P. Wulff G. Florence A. Drilhon P. Szigeti O. Tomiček F. Poupě O. Redlich W. Stricks 《Analytical and bioanalytical chemistry》1937,111(2-4):94-104
4.
Maks A. Akivis Vladislav V. Goldberg Valentin V. Lychagin 《Selecta Mathematica, New Series》2005,10(4):431-451
We find d − 2 relative differential invariants for a d-web, d ≥ 4, on a two-dimensional manifold and prove that their vanishing is necessary and sufficient for a d-web to be linearizable. If one writes the above invariants in terms of web functions f(x, y) and g
4(x, y),..., g
d
(x, y), then necessary and sufficient conditions for the linearizabilty of a d-web are two PDEs of the fourth order with respect to f and g
4, and d − 4 PDEs of the second order with respect to f and g
4,..., g
d
. For d = 4, this result confirms Blaschke’s conjecture on the nature of conditions for the linearizabilty of a 4-web. We also give
the Mathematica codes for testing 4- and d-webs (d > 4) for linearizability and examples of their usage. 相似文献
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We prove that a branched immersion of a surface with boundary into a differentiable manifold has no false branch points (in fact, no ramified points) if the immersion induces an isomorphism of fundamental groups and some other natural hypotheses are satisfied. This result has immediate applications to Plateau's problem.Work done while the first author was a visiting member of the Max-Planck-Institut für Mathematik at Bonn. Both authors acknowledge the support of Max-Planck-Institut für Mathematik, Bonn and Schwerpunkt Geometrie at Mathematisches Institut, University of Heidelberg 相似文献
8.
Vladislav?Tomi?i?Email author Vjekoslav?Butorac Jadranka?Viher Vladimir?Simeon 《Journal of solution chemistry》2005,34(6):613-616
The effect of temperature on the π∗←π transition band in the UV absorption spectrum of NO3−(aq) centered at ≈200 nm was studied in the temperature range 10–70 ∘C. The observed temperature independence of this band was in contrast to the significant influence of temperature on the nitrate π∗←n transition reported recently by us. However, taking into account the electronic states involved in both the transitions, it was concluded that this finding was in accordance with our previous assumption that interconversion between spectrally distinct (with respect to π∗←n band) nitrate species included the rupture/formation of hydrogen bond(s) in the hydration shell of the nitrate ion. 相似文献
9.
Bertosa B Kojić-Prodić B Wade RC Ramek M Piperaki S Tsantili-Kakoulidou A Tomić S 《Journal of chemical information and computer sciences》2003,43(5):1532-1541
The activity of a biological compound is dependent both on specific binding to a target receptor and its ADME (Absorption, Distribution, Metabolism, Excretion) properties. A challenge to predict biological activity is to consider both contributions simultaneously in deriving quantitative models. We present a novel approach to derive QSAR models combining similarity analysis of molecular interaction fields (MIFs) with prediction of logP and/or logD. This new classification method is applied to a set of about 100 compounds related to the auxin plant hormone. The classification based on similarity of their interaction fields is more successful for the indole than the phenoxy compounds. The classification of the phenoxy compounds is however improved by taking into account the influence of the logP and/or the logD values on biological activity. With the new combined method, the majority (8 out of 10) of the previously misclassified derivatives of phenoxy acetic acid are classified in accord with their bioassays. The recently determined crystal structure of the auxin-binding protein 1 (ABP1) enabled validation of our approach. The results of docking a few auxin related compounds with different biological activity to ABP1 correlate well with the classification based on similarity of MIFs only. Biological activity is, however, better predicted by a combined similarity of MIFs + logP/logD approach. 相似文献
10.
The influence of the interstitial atom, X, discovered in a recent crystallographic study of the MoFe protein of nitrogenase, on the electric hyperfine interactions of (57)Fe has been investigated with density functional theory. A semiempirical theory for the isomer shift, delta, is formulated and applied to the cofactor. The values of delta for the relevant redox states of the cofactor are predicted to be higher in the presence of X than in its absence. The analysis strongly suggests a [Mo(4+)4Fe(2+)3Fe(3+)] oxidation state for the S = 3/2 state M(N). Among C(4-), N(3-), and O(2-), oxide is found to be the least likely candidate for X. The analysis suggests that X should be present in the cofactor states M(OX) and M(R) as well as in the alternative nitrogenases. The calculations of the electric field gradients (EFGs) indicate that the small values for DeltaE(Q) in M(N) result from an extensive cancellation between valence and ligand contributions. X emerges from the analysis of the hyperfine interactions as an ionically bonded species. Its major effect is on the asymmetry parameters for the EFGs at the six equatorial sites, Fe(Eq). A spin-coupling scheme is proposed for the state [Mo(4+)4Fe(2+)3Fe(3+)] that is consistent with the measured (57)Fe A-tensors and DeltaE(Q) values for M(N) and identifies the unique site exhibiting the small A value with the terminal Fe site, Fe(T). The optimized structure of a cofactor model has been calculated for several oxidation states. The study reveals a contraction in the average Fe-Fe distance upon increasing the number of electrons stored in the cluster, in accord with extended X-ray absorption fine structure studies. The reliability of the adopted methodology for predicting redox-structural correlations is tested for cuboidal [4Fe-4S] clusters. The calculations reveal a systematic increase in the S...S sulfide distances, in quantitative agreement with the available data. These trends are rationalized by a simple electrostatic model. 相似文献