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1.
Baronėnas Žygimantas Manstavičius Eugenijus Šapokaitė Patricija 《Lithuanian Mathematical Journal》2021,61(3):289-300
Lithuanian Mathematical Journal - We examine the variance of a linear statistic defined on the symmetric group endowed with the Ewens probability. Despite the dependence of the summands, it can be... 相似文献
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Laurynas Dagys Vaidas Klimkevičius Vytautas Klimavicius Sergejus Balčiūnas Jūras Banys Vytautas Balevicius 《Journal of polymer science. Part A, Polymer chemistry》2020,58(23):3253-3263
The 1H–13C cross-polarization with magic-angle spinning (CP MAS) kinetics was studied in poly(methacrylic acid) (PMAA) having the purpose to track the links between the local order in the main chain and the proton dynamics in peripheral hydrogen bond networks. The experimental CP MAS kinetic curves were analyzed applying the models of isotropic and anisotropic spin-diffusion with thermal equilibration. The fractal dimension Dp ≈ 3 was deduced that indicates that PMAA behaves as an isotropic 3D-system. No proton conductivity in the neat PMAA was deduced from the impedance spectroscopy data analyzing the frequency dependences of the complex dielectric permittivity. The value of local order parameter S = 0.70 for CH2 in PMAA occupies an intermediate position between 0.63 and 0.85 deduced for CH2 sites in the main chains of poly(vinyl phosphonic acid) and poly(2-hydroxyethyl methacrylate), that is, the true proton conductor and the polymer that contains the H-bond network, however, no proton conductivity, respectively. 相似文献
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Khanna Vikram Monroe Jacob I. Doherty Michael F. Peters Baron 《Journal of computer-aided molecular design》2020,34(6):641-646
Journal of Computer-Aided Molecular Design - The decoupling approach to solvation free energy calculations requires scaling the interactions between the solute and the solution with all... 相似文献
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Povilas Virbickas Gerda Ziziunaite Arunas Ramanavicius Aušra Valiūnienė 《Electroanalysis》2023,35(4):e202200230
In this research a Hg2+ ion biosensor was developed by combining Prussian blue (PB) with glucose oxidase (GOx) – an enzyme that can be inhibited by Hg2+ ions. An application of PB in the design of Hg2+ ion biosensor enabled detecting changes in hydrogen peroxide reduction current at low operational potential of 0.2 vs Ag|AgCl,KClsat. The described Hg2+ ion biosensor exhibited wide linear range from 27 μM to 247 μM of Hg2+ and higher maximal detectable concentration of Hg2+ than other GOx inhibition-based biosensors, making it convenient for the analysis of samples with high concentration of Hg2+ ions. 相似文献
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Dr. Jiawei Zhang Dr. Daisuke Ishikawa Dr. Michael M. Koza Prof. Dr. Eiji Nishibori Dr. Lirong Song Dr. Alfred Q. R. Baron Prof. Dr. Bo B. Iversen 《Angewandte Chemie (International ed. in English)》2023,62(13):e202218458
Loosely bonded (“rattling”) atoms with s2 lone pair electrons are usually associated with strong anharmonicity and unexpectedly low thermal conductivity, yet their detailed correlation remains largely unknown. Here we resolve this correlation in thermoelectric InTe by combining chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. We successfully probe soft low-lying transverse phonons dominated by large In1+ z-axis motions, and their giant anharmonicity. We show that the highly anharmonic phonons arise from the dynamic lone pair expression with unstable occupied antibonding states induced by the covalency between delocalized In1+ 5s2 lone pair electrons and Te 5p states. This work pinpoints the microscopic origin of strong anharmonicity driven by rattling atoms with stereochemical lone pair activity, important for designing efficient materials for thermoelectric energy conversion. 相似文献
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Justina Jovaišaitė Sven Kirschner Steponas Raišys Gediminas Kreiza Paulius Baronas Saulius Juršėnas Matthias Wagner 《Angewandte Chemie (International ed. in English)》2023,62(4):e202215071
Organic ultralong room temperature phosphorescence (RTP), or organic afterglow, is a unique phenomenon, gaining widespread attention due to its far-reaching application potential and fundamental interest. Here, two laterally expanded 9,10-dimesityl-dihydro-9,10-diboraanthracene (DBA) derivatives are demonstrated as excellent afterglow materials for red and blue-green light emission, which is traced back to persistent thermally activated delayed fluorescence and RTP. The lateral substitution of polycyclic DBA scaffold, together with weak transversal electron-donating mesityl groups, ensures the optimal molecular properties for (reverse) intersystem crossing and long-lived triplet states in a rigid poly(methyl methacrylate) matrix. The achieved afterglow emission quantum yields of up to 3 % and 15 %, afterglow lifetimes up to 0.8 s and 3.2 s and afterglow durations up to 5 s and 25 s (for red and blue-green emitters, respectively) are attributed to the properties of single molecules. 相似文献
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π‐Expanded α,β‐Unsaturated Ketones: Synthesis,Optical Properties,and Two‐Photon‐Induced Polymerization 下载免费PDF全文
Rashid Nazir Dr. Florent Bourquard Evaldas Balčiūnas Dr. Sabina Smoleń Dr. David Gray Prof. Dr. Nikolai V. Tkachenko Dr. Maria Farsari Prof. Dr. Daniel T. Gryko 《Chemphyschem》2015,16(3):682-690
A library of π‐expanded α,β‐unsaturated ketones was designed and synthesized. They were prepared by a combination of Wittig reaction, Sonogashira reaction, and aldol condensation. It was further demonstrated that the double aldol condensation can be performed effectively for highly polarized styrene‐ and diphenylacetylene‐derived aldehydes. The strategic placement of two dialkylamino groups at the periphery of D ‐π‐A‐π‐D molecules resulted in dyes with excellent solubility. These ketones absorb light in the region 400–550 nm. Many of them display strong solvatochromism so that the emission ranges from 530–580 nm in toluene to the near‐IR region in benzonitrile. Ketones based on cyclobutanone as central moieties display very high fluorescence quantum yields in nonpolar solvents, which decrease drastically in polar media. Photophysical studies of these new functional dyes revealed that they possess an enhanced two‐photon absorption cross section when compared with simpler ketone derivatives. Due to strong polarization of the resulting dyes, values of two‐photon absorption cross sections on the level of 200–300 GM at 800 nm were achieved, and thanks to that as well as the presence of the keto group, these new two‐photon initiators display excellent performance so that the operating region is 5–75 mW in some cases. 相似文献