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1.
2.
The reconstruction numberrn(G) of a graphG was introduced by Harary and Plantholt as the smallest number of vertex-deleted subgraphsG
i
=G – v
i
in the deck ofG which do not all appear in the deck of any other graph. For any graph theoretic propertyP, Harary defined theP-reconstruction number of a graph G P as the smallest number of theG
i
in the deck ofG, which do not all appear in the deck of any other graph inP We now study the maximal planar graph reconstruction numberrn(G), proving that its value is either 1 or 2 and characterizing those with value 1. 相似文献
3.
Sari Lehto Lauri Niinistö Inkeri Yliruokanen 《Fresenius' Journal of Analytical Chemistry》1993,346(6-9):608-611
Summary For the analysis of electroluminescent thin films, X-ray fluorescence (XRF) provides a convenient method as both the concentration of the dopant and the film thickness can be determined rapidly and non-destructively. An XRF method for the determination of thickness and lead concentration in lead doped calcium sulfide thin films was developed. Calibration standards made of polyvinyl alcohol and gelatin as well as filter paper standards were used. In addition, the applicability of a fundamental parameter program UniQuant was investigated. For comparison, the concentrations of lead and calcium were determined after dissolution by atomic absorption spectrometry. Generally, the correlation between the different methods excluding the use of filter paper standards was satisfactory. When the dopant concentration was very low or very high, however, the fundamental parameter program yielded best results. Determination of thicknesses by XRF was made by comparing the sulfur K
intensities of the sample and those of a zinc sulfide standard. A correction factor for molar masses and densities was applied. The thicknesses obtained were compared to those measured with a profilometer after etching and the deviations were found to be less than 10%.Dedicated to Professor Dr. Wilhelm Fresenius on the occasion of his 80th birthday 相似文献
4.
Cheng A Diller DJ Dixon SL Egan WJ Lauri G Merz KM 《Journal of computational chemistry》2002,23(1):172-183
Very large data sets of molecules screened against a broad range of targets have become available due to the advent of combinatorial chemistry. This information has led to the realization that ADME (absorption, distribution, metabolism, and excretion) and toxicity issues are important to consider prior to library synthesis. Furthermore, these large data sets provide a unique and important source of information regarding what types of molecular shapes may interact with specific receptor or target classes. Thus, the requirement for rapid and accurate data mining tools became paramount. To address these issues Pharmacopeia, Inc. formed a computational research group, The Center for Informatics and Drug Discovery (CIDD).* In this review we cover the work done by this group to address both in silico ADME modeling and data mining issues faced by Pharmacopeia because of the availability of a large and diverse collection (over 6 million discrete compounds) of drug-like molecules. In particular, in the data mining arena we discuss rapid docking tools and how we employ them, and we describe a novel data mining tool based on a ID representation of a molecule followed by a molecular sequence alignment step. For the ADME area we discuss the development and application of absorption, blood-brain barrier (BBB) and solubility models. Finally, we summarize the impact the tools and approaches might have on the drug discovery process. 相似文献
5.
The molecular approach to heterogeneous nucleation 总被引:2,自引:0,他引:2
A molecular approach to heterogeneous nucleation has been developed. The expressions for the equilibrium cluster distribution, the reversible work of the cluster formation, and the nucleation rate have been derived. Two separate statements for the work of formation were formulated. If the equilibrium cluster distribution is normalized on the monomer concentration near the substrate surface, the reversible work of formation is expressed by DeltaG(het) (I) = (F(n) (het)-F(n) (hom))-(F(1) (het)-F(1) (hom)) + DeltaG(hom) where F(n) (het) and F(n) (hom) are the Helmholtz free energies of a cluster interacting with a substrate and a cluster not interacting with the substrate, respectively. If the equilibrium cluster distribution is normalized on the monomer concentration far from the substrate surface, the work of cluster formation is given by DeltaG(het) (II) = (F(n) (het)-F(n) (hom)) + DeltaG(hom). The former expression corresponds to the approach of the classical heterogeneous nucleation theory. The cluster partition function appears to be dependent on the location of a virtual plane, which separates the volume, where the interaction of the clusters with the substrate is effective from the one where interaction is negligible. Our Monte Carlo simulations have shown that the dependence is rather weak and thus the location of the plane is not very important. According to the simulations the variation of the plane position in the range from 20 to 50 Angstroms does not lead to a considerable change of the heterogeneous nucleation rate. 相似文献
6.
Toom L Kütt A Kaljurand I Leito I Ottosson H Grennberg H Gogoll A 《The Journal of organic chemistry》2006,71(19):7155-7164
Basicity constants for a series of 3,7-diazabicyclo[3.3.1]nonane derivatives in acetonitrile with a variation over 13 orders of magnitude have been determined using a spectrophotometric titration technique. An excellent correlation between basicity and calculated proton affinities obtained at PCM-B3LYP/6-31+G(d)//B3LYP/6-31G(d) level was found. The results are discussed in terms of substituent effects and compared to (15)N NMR chemical shifts. 相似文献
7.
In this work, the mechanochemical synthesis of a moderately agglomerated tin oxide (SnO2) powders and the subsequent preparation of semiconductor gas sensors as prototypes, were studied. Tin (II) chloride (SnCl2) powder was milled with calcium hydroxide (Ca(OH)2) and potassium carbonate, (K2CO3) powder, respectively, in a ball mill at room temperature and in an air atmosphere. Heat treatment of milled mixtures at 400 °C resulted in the formation of a tetragonal phase, confirmed by X-ray diffraction (XRD). During milling in the presence of water, a high number of hydroxide (OH) groups are formed at the surface. When SnCl2 was milled with K2CO3, no water was produced and the Fourier-transform infrared spectrum (FT-IR) of the powder has no surface hydroxyl deformations. On exposure to hydrogen sulfide (H2S) gas, the particles, prepared from anhydrous powder, have higher sensitivity than these, prepared from hydrated powder. The SnO2 thick film, prepared from anhydrous powder may be successfully applied to a H2S gas sensor. 相似文献
8.
Kütt A Movchun V Rodima T Dansauer T Rusanov EB Leito I Kaljurand I Koppel J Pihl V Koppel I Ovsjannikov G Toom L Mishima M Medebielle M Lork E Röschenthaler GV Koppel IA Kolomeitsev AA 《The Journal of organic chemistry》2008,73(7):2607-2620
A general route to functionalized pentakis(trifluoromethyl)phenyl (C6(CF3)5) derivatives, promising building blocks for designing novel stable carbenes, radical species, superacids, weakly coordinating anions and other practically and theoretically useful species, is presented. This pertrifluoromethylation route proceeds via conveniently pregenerated (trifluoromethyl)copper (CF3Cu) species in DMF, stabilized by addition of 1,3-dimethyl-2-imidazolidinone (DMI). These species react with hexaiodobenzene at ambient temperature to give the potassium pentakis(trifluoromethyl)phenoxide along with hexakis(trifluoromethyl)benzene and pentakis(trifluoromethyl)benzene in a combined yield of 80%. A possible reaction pathway explaining the formation of pentakis(trifluoromethyl)phenoxide is proposed. Pentakis(trifluoromethyl)phenol gives rise to easily functionalized pentakis(trifluoromethyl)chlorobenzene and pentakis(trifluoromethyl)aniline. Pertrifluoromethylation of pentaiodochlorobenzene and pentaiodotoluene allows straightforward access to pentakis(trifluoromethyl)chlorobenzene and pentakis(trifluoromethyl)toluene, respectively. XRD structures of several C6(CF3)5 derivatives were determined and compared with the calculated structures. Due to the steric crowding the aromatic rings in all C6(CF3)5 derivatives are significantly distorted. The gas-phase acidities (Delta Gacid) and pKa values in different solvents (acetonitrile (AN), DMSO, water) for the title compounds and a number of related compounds have been measured. The origin of the acidifying effect of the C6(CF3)5 group has been explored using the isodesmic reactions approach. 相似文献
9.
Tero Taipale Susanna Holappa Janne Laine 《Journal of Dispersion Science and Technology》2013,34(6):863-873
Four different types of cellulosic fines were isolated from refiner mechanical and kraft pulp samples to characterize their chemical and physical properties. The pulp fines were flocculated using four different types of cationically modified polyacrylamides. The extent of flocculation was observed with multiple light scattering apparatus. The maximum adsorption of the polyelectrolytes on the pulp fines was determined by polyelectrolyte titration. It was concluded that it is the combination of the molar mass and the charge density of a polyelectrolyte, as well as the origins and characteristics of the fines which define the adsorption and flocculation behavior. None of these properties alone could fully describe these phenomena, but the molar mass of the polyelectrolyte was the predominant factor. The most important fines characteristics were the charge properties and the microstructure. 相似文献
10.
Charly Mayeux Peeter Burk Jean-Francois Gal Ivari Kaljurand Ilmar Koppel Ivo Leito Lauri Sikk 《Journal of the American Society for Mass Spectrometry》2014,25(11):1962-1973
According to high level calculations, the upper part of the previously published FT-ICR lithium cation basicity (LiCB at 373 K) scale appeared to be biased by a systematic downward shift. The purpose of this work was to determine the source of this systematic difference. New experimental LiCB values at 373 K have been measured for 31 ligands by proton-transfer equilibrium techniques, ranging from tetrahydrofuran (137.2 kJ mol?1) to 1,2-dimethoxyethane (202.7 kJ mol?1). The relative basicities (ΔLiCB) were included in a single self-consistent ladder anchored to the absolute LiCB value of pyridine (146.7 kJ mol?1). This new LiCB scale exhibits a good agreement with theoretical values obtained at G2(MP2) level. By means of kinetic modeling, it was also shown that equilibrium measurements can be performed in spite of the formation of Li+ bound dimers. The key feature for achieving accurate equilibrium measurements is the ion trapping time. The potential causes of discrepancies between the new data and previous experimental measurements were analyzed. It was concluded that the disagreement essentially finds its origin in the estimation of temperature and the calibration of Cook’s kinetic method. Graphical Abstract
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