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1.
Jacek Koput 《Journal of computational chemistry》2019,40(21):1911-1918
Accurate structure and potential energy surface of germylene, GeH2, in its ground electronic state 1A1 were determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to sextuple-zeta quality. The Born-Oppenheimer equilibrium structural parameters for the 1A1 state are estimated to be re(GeH) = 1.5793 Å and ∠e(HGeH) = 91.19∘. The term value Te for the lowest excited electronic state ã3B1 of GeH2 is predicted to be 9140 cm–1. The vibration-rotation energy levels for the 1A1 state of the 74GeH2, 74GeD2, 72GeH2, and 70GeH2 isotopologues were determined using a variational approach and compared with the experimental data. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, spin-orbit, and adiabatic effects for prediction of the structure and vibration-rotation dynamics of the GeH2 molecule is discussed. © 2019 Wiley Periodicals, Inc. 相似文献
2.
The existence and occurrence, especially by a backward bifurcation, of endemic equilibria is of utmost importance in determining the spread and persistence of a disease. In many epidemiological models, the equation for the endemic equilibria is quadratic, with the coefficients determined by the parameters of the model. Despite its apparent simplicity, such an equation can describe an amazing number of dynamical behaviors. In this paper, we shall provide a comprehensive survey of possible bifurcation patterns, deriving explicit conditions on the equation's parameters for the occurrence of each of them, and discuss illustrative examples. 相似文献
3.
Mariusz Marć Marek Tobiszewski Bożena Zabiegała Miguel de la Guardia Jacek Namieśnik 《Analytica chimica acta》2015
This review summarizes the different tools and concepts that are commonly applied in air quality monitoring. The monitoring of atmosphere is extremely important as the air quality is an important problem for large communities. Main requirements for analytical devices used for monitoring include a long period of autonomic operation and portability. These instruments, however, are often characterized by poor analytical performance. Monitoring networks are the most common tools used for monitoring, so large-scale monitoring programmes are summarized here. Biomonitoring, as a cheap and convenient alternative to traditional sample collection, is becoming more and more popular, although its main drawback is the lack of standard procedures. Telemonitoring is another approach to air monitoring, which offers some interesting opportunities, such as ease of coverage of large or remote areas, constituting a complementary approach to traditional strategies; however, it requires huge costs. 相似文献
4.
Pawel Uznanski Agnieszka Walkiewicz-Pietrzykowska Krzysztof Jankowski Joanna Zakrzewska Aleksander M. Wrobel Jacek Balcerzak Jacek Tyczkowski 《应用有机金属化学》2020,34(8):e5674
Amorphous silicon oxycarbide (a-SiOC:H) films produced by remote plasma RPCVD from diethoxymethylsilane (DEMS) were characterized in terms of their basic properties related to the coatings deposited using conventional plasma enhanced PECVD method. The effect of substrate temperature (TS) on the growth rate, chemical composition, structure, and properties of resulting a-SiOC:H films is reported. Film growth is an adsorption-controlled process, wherein two mechanisms can be distinguished with a transition at about TS=70°C. Depending on the temperature, films of different nature can be obtained, from polymer-like to highly crosslinked material with C-Si-O network. The chemical structure of a-SiOC:H films was characterized by FTIR, 13C and 29Si solid-state NMR, and X-ray photoelectron spectroscopes. The a-SiOC:H films were also characterized in terms of their density, refractive index, surface morphology, conformality of coverage, hardness, adhesion to a substrate, and friction coefficient. The films were found to be morphologically homogeneous materials exhibiting good conformality of coverage and small surface roughness. Their refractive index exhibits anomalous effect revealing a minimum value at TS=125°C. Due to their exceptional physical properties a-SiOC:H films produced by RPCVD from DEMS precursor seems to be useful as potential dielectric materials or coatings for various encapsulation applications. 相似文献
5.
Joseph Aswathy Fal Jacek Żyła Gaweł Mathew Suresh 《Journal of Thermal Analysis and Calorimetry》2019,135(2):1373-1380
Journal of Thermal Analysis and Calorimetry - Understanding the behavior of ionic liquids (ILs) in ionic liquid-based nanofluids has great significance for its proper application. The phase changes... 相似文献
6.
Transport in Porous Media - In this study, we present the results of measurements of pressure drops during the flow of emulsions stabilized by carboxymethylcellulose sodium salt (NaCMC), xanthan... 相似文献
7.
Krystian?Kolodziej Joanna?Romanowska Jacek?Stawinski Adam?Kraszewski Michal?SobkowskiEmail author 《Analytical and bioanalytical chemistry》2015,407(6):1775-1780
Nucleotides, their analogues, and other phosphate esters and phosphoramidates often contain the triethylammonium cation as a counterion. We found that this may be lost during chromatographic purification or concentration of solutions, yielding products in acidic forms or containing sub-stoichiometric amounts of the counterion. This in turn may be detrimental, e.g., due to possible decomposition of a compound or inaccurate sample preparation. Correlations between the structure of studied compounds and their susceptibility for cation loss were analyzed. Modifications in preparative techniques were developed to obtain the studied compounds with stoichiometric anion to cation ratios.
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相似文献
8.
利用可再生清洁能源将CO2转化为CO和其他小分子是合成含碳燃料的可观方法之一。间歇性可再生能源存储的重要策略之一是将二氧化碳进行电化学还原。选择具有高活性和稳定性的电催化剂对于电化学还原CO2至关重要。在这项研究中,我们使用简单的电沉积方法合成了具有纳米晶枝状结构的CuAu合金电极。各项表征显示原子比约为1:1的CuAu纳米枝晶对CO2的电化学还原具有出色的催化活性。合成的主要产物是H2和CO,这是合成气体是合成天然气,氨和甲醇合成的中间体。电化学阻抗谱(EIS)测量表明,相对于Cu和Au电沉积催化剂,CuAu纳米晶枝状催化剂具有相对低的电荷转移阻力。CuAu纳米枝晶催化剂是一种具有潜在的转化CO2为合成气体的高活性电催化剂。 相似文献
9.
Marina Huber-Gedert Dr. Michał Nowakowski Dr. Ahmet Kertmen Dr. Lukas Burkhardt Dr. Natalia Lindner Dr. Roland Schoch Dr. Regine Herbst-Irmer Dr. Adam Neuba Lennart Schmitz Tae-Kyu Choi Dr. Jacek Kubicki Prof. Dr. Wojciech Gawelda Prof. Dr. Matthias Bauer 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(38):9905-9918
A new base metal iron-cobalt dyad has been obtained by connection between a heteroleptic tetra-NHC iron(II) photosensitizer combining a 2,6-bis[3-(2,6-diisopropylphenyl)imidazol-2-ylidene]pyridine with 2,6-bis(3-methyl-imidazol-2-ylidene)-4,4′-bipyridine ligand, and a cobaloxime catalyst. This novel iron(II)-cobalt(III) assembly has been extensively characterized by ground- and excited-state methods like X-ray crystallography, X-ray absorption spectroscopy, (spectro-)electrochemistry, and steady-state and time-resolved optical absorption spectroscopy, with a particular focus on the stability of the molecular assembly in solution and determination of the excited-state landscape. NMR and UV/Vis spectroscopy reveal dissociation of the dyad in acetonitrile at concentrations below 1 mM and high photostability. Transient absorption spectroscopy after excitation into the metal-to-ligand charge transfer absorption band suggests a relaxation cascade originating from hot singlet and triplet MLCT states, leading to the population of the 3MLCT state that exhibits the longest lifetime. Finally, decay into the ground state involves a 3MC state. Attachment of cobaloxime to the iron photosensitizer increases the 3MLCT lifetime at the iron centre. Together with the directing effect of the linker, this potentially makes the dyad more active in photocatalytic proton reduction experiments than the analogous two-component system, consisting of the iron photosensitizer and Co(dmgH)2(py)Cl. This work thus sheds new light on the functionality of base metal dyads, which are important for more efficient and sustainable future proton reduction systems. 相似文献
10.
Dorota Najgebauer-Lejko Katarzyna Liszka Magorzata Tabaszewska Jacek Domagaa 《Molecules (Basel, Switzerland)》2021,26(8)
Elderberries, sea buckthorn, and sloe berries are fruits of wild-grown bushes, valued in folk medicine for their health-promoting properties but still rarely applied in food. The aim of the present study was to produce probiotic yoghurts with a 10% addition of sweetened purees prepared from elderberries (EPY), sea buckthorn (SBPY), and sloe berries (SPY) and to assess their chemical composition, acidity, content of polyphenols and anthocyanins, ferric reducing antioxidant power (FRAP) and antiradical power (ARP), level of starter microbiota, concentration of acetaldehyde and diacetyl, syneresis, instrumentally measured color and texture parameters, and sensory acceptance. The results were compared to those obtained for plain probiotic yoghurt (PPY) and the changes tracked during 1 month of cold storage at 2 week intervals. The addition of elderberry and sloe berries significantly increased the antioxidant capacity of probiotic yoghurts, probably due to a high content of polyphenols, especially anthocyanins. However, anthocyanins were more stable in the EPY when compared to the SPY. All yoghurt treatments were characterized by good sensory quality and viability of starter microorganisms, including probiotic strains during cold storage. Elderberries promoted the evolution of diacetyl in yoghurts during storage and, together with sloe berries, produced increased syneresis and the greatest changes in color profile compared to PPY. 相似文献