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Polish Journal of Chemistry
2008 Vol. 82, nr 8 1611-1611
EN The adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous pyridone have been determined with HF method and three DFT methods: B3LYP, B3P86 and B3PW91 at 6-311++G(d,p) and 6-311++G(2d,2p) ba sis sets. IPs and EAs of pyridone in solutions have been calculated at [...]
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Polish Journal of Chemistry
EN Adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous alfa-alanine have been determined by density functional theory (B3LYP), ab initio Hartree-Fock (HF) calculations and ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method w[...]
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Materials Science Poland
EN Syntheses and thermal, optical as well as photoelectrical properties of carbazolyl-, triphenylaminoand 2-hydroxy-4-diethylaminophenyl-based hydrazones with reactive methacryloyl groups have been reported. All the synthesized materials form glasses with glass transition temperatures ranging from 9 to[...]
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88%
Polish Journal of Chemistry
EN Diazaxylylenes generated by 1,4-elimination of water from amino(hydroxymethyl)pyridines under flash vacuum thermolysis (FVT) conditions can be directly studied by the UV-photoelectron spectroscopy (UV-PES). The elimination of water from these compounds starts at 450_C and is completed at 500-550_C. [...]
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Czasopismo Techniczne. Chemia
PL Wytypowano metodę DFT pozwalającą na uzyskanie zadawalającego przybliżenia parametrów geometrycznych oraz potencjałów jonizacji i powinowactwa elektronowego nitroetenu. Wyprowadzono równania korelacyjne umożliwiające oszacowanie wartości IP i EA [Beta]-podstawionych nitroetenów w oparciu o obliczone[...]
EN The DFT method was found to be the best for satisfactory approximation of geometrical parameters and the ionization potentials and electron affinity of nitroethene. A correlation equations were derived for estimation of the IP and EA values of [Beta]-substituted nitroethenes on the basis of FMO ener[...]
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Materials Science Poland
2006 Vol. 24, No. 4 951--966
EN This paper traces early inquires on the nature of the work function (WF). Much attention was paid to the papers published by Einstein (1905), Richardson (1901), Jentzsch (1908), Debye (1910), Schottky (1914) and Langmuir (1916). Those authors assumed that the image force, introduced already by Thoms[...]
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