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Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Griesser, Markus, Kelterer, Anne-Marie (2008) Theoretical study of structure and electronic properties of cyano-substituted pyrroles. Chemical Physics, 353. 177-184 doi:10.1016/j.chemphys.2008.08.010

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Reference TypeJournal (article/letter/editorial)
TitleTheoretical study of structure and electronic properties of cyano-substituted pyrroles
JournalChemical Physics
AuthorsRimarčík, JánAuthor
Lukeš, VladimírAuthor
Klein, ErikAuthor
Griesser, MarkusAuthor
Kelterer, Anne-MarieAuthor
Year2008 (November)Volume353
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2008.08.010Search in ResearchGate
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Mindat Ref. ID5961802Long-form Identifiermindat:1:5:5961802:3
GUID0
Full ReferenceRimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Griesser, Markus, Kelterer, Anne-Marie (2008) Theoretical study of structure and electronic properties of cyano-substituted pyrroles. Chemical Physics, 353. 177-184 doi:10.1016/j.chemphys.2008.08.010
Plain TextRimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Griesser, Markus, Kelterer, Anne-Marie (2008) Theoretical study of structure and electronic properties of cyano-substituted pyrroles. Chemical Physics, 353. 177-184 doi:10.1016/j.chemphys.2008.08.010
In(n.d.) Chemical Physics Vol. 353. Elsevier BV

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Šolc, Roland, Lukeš, Vladimír, Klein, Erik, Griesser, Markus, Kelterer, Anne-Marie (2008) Theoretical Study of Structure, Electronic Properties, and Photophysics of Cyano-Substituted Thiophenes and Terthiophenes. The Journal of Physical Chemistry A, 112 (43). 10931-10938 doi:10.1021/jp805629u
Lukeš, Vladimír, Rimarčík, Ján, Rottmannová, Lenka, Punyain, Kraiwan, Klein, Erik, Kelterer, Anne-Marie (2012) On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra simulations for thiophene and phenyl containing oligomers. Computational and Theoretical Chemistry, 999. 55-65 doi:10.1016/j.comptc.2012.08.014
Rimarčík, Ján, Punyain, Kraiwan, Lukeš, Vladimír, Klein, Erik, Dvoranová, Dana, Kelterer, Anne-Marie, Milata, Viktor, Lietava, Jozef, Brezová, Vlasta (2011) Theoretical and spectroscopic study of ethyl 1,4-dihydro-4-oxoquinoline-3-carboxylate and its 6-fluoro and 8-nitro derivatives in neutral and radical anion forms. Journal of Molecular Structure, 994 (1) 61-69 doi:10.1016/j.molstruc.2011.02.055
Škorňa, Peter, Rimarčík, Ján, Poliak, Peter, Lukeš, Vladimír, Klein, Erik (2016) Thermodynamic study of vitamin B6 antioxidant potential. Computational and Theoretical Chemistry, 1077. 32-38 doi:10.1016/j.comptc.2015.10.010
Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Rottmannová, Lenka (2011) On the enthalpies of homolytic and heterolytic S–H bond cleavage in para and meta substituted thiophenols. Computational and Theoretical Chemistry, 967 (2). 273-283 doi:10.1016/j.comptc.2011.04.029
Vagánek, Adam, Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik (2012) On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids. Computational and Theoretical Chemistry, 991. 192-200 doi:10.1016/j.comptc.2012.04.014
Vagánek, Adam, Rimarčík, Ján, Ilčin, Michal, Škorňa, Peter, Lukeš, Vladimír, Klein, Erik (2013) Homolytic N–H bond cleavage in anilines: Energetics and substituent effect. Computational and Theoretical Chemistry, 1014. 60-67 doi:10.1016/j.comptc.2013.03.027
Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Ilčin, Michal (2010) Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine. Journal of Molecular Structure: THEOCHEM, 952. 25-30 doi:10.1016/j.theochem.2010.04.002
Klein, Erik, Lukeš, Vladimír, Ilčin, Michal (2007) DFT/B3LYP study of tocopherols and chromans antioxidant action energetics. Chemical Physics, 336. 51-57 doi:10.1016/j.chemphys.2007.05.007
Klein, Erik, Lukeš, Vladimír (2006) Study of gas-phase O–H bond dissociation enthalpies and ionization potentials of substituted phenols – Applicability of ab initio and DFT/B3LYP methods. Chemical Physics, 330. 515-525 doi:10.1016/j.chemphys.2006.09.026
Lukeš, Vladimír, Šolc, Roland, Rimarčík, Ján, Guillerez, Stephane, Pépin-Donat, Brigitte (2009) Theoretical study of structural and optical properties of regioregular head-to-tail oligo (3-n-octylthiophene) and related star molecules. Journal of Molecular Structure: THEOCHEM, 910. 104-111 doi:10.1016/j.theochem.2009.06.023
 
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