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Title Stretch-healable molecular nanofibers Author info Yanxiao Han, Michal Langer ... [et al.] Author Han Yanxiao (25%)
Co-authors Langer Michal (20%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Otyepka Michal (20%)
Král Petr (20%)
Source document Advanced theory and simulations. Vol. 3, no. 10 (2020), pp. [1-7]. - Weinheim : Wiley-VCH, 2020 Keywords simulations molecular theory molecular dynamics Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 49604 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Optical properties of V-shaped bis-coumarins: Ab initio insights Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Co-authors Charaf-Eddin Azzam (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Gryko Daniel T. (20%)
Jacquemin Denis (20%)
Source document Computational and Theoretical Chemistry. Vol. 1076 (2016), pp. 57-64. - Amsterdam : Elsevier B.V., 2016 Keywords chémia - chemistry molekuly - molecules molecular theory Language English Country Netherlands systematics 54 Annotation Using a series of ab initio approaches, we investigate the optical spectra of recently synthesised fluorescent bis-coumarins (Tasior et al., 2014). We show that the complex absorption spectra of several derivatives originate in the overlapping of contributions from energetically-close excited-states. These states have been carefully characterised using TD-DFT, ADC(2) and CC2 levels of theory and accounting for solvent effects using the corrected linear response PCM scheme. We show how such a refined protocol is both necessary and useful to investigate photophysics of these bis-coumarins. In addition to an analysis of the nature of the excited-states of these systems, the vibrationally-resolved spectrum was determined for the parent molecule. (C) 2015 Elsevier B.V. All rights reserved. Public work category ADC No. of Archival Copy 37527 Repercussion category DA ROCHA, Eduardo P. - RODRIGUES, Henrique A. - DA CUNHA, Elaine F. F. - RAMALHO, Teodorico C. Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives. In Computational and theoretical chemistry. ISSN 2210-271X, 2016, vol. 1096, pp. 17-26.
EL-DAFRAWY, Shady M. - HASSAN, Shawky M. - FARAG, Mervat. Kinetics and mechanism of Pechmann condensation reaction over sulphated zirconia-supported zinc oxide. In Journal of materials research and technology. ISSN 2238-7854, 2020, vol. 9, no. 1, pp. 13-21.
PORNSATITWORAKUL, Suwapich - BOEKFA, Bundet - MAIHOM, Thana - TREESUKOL, Piti - NAMUANGRUK, Supawadee - JARUSSOPHON, Suwatchai - JARUSSOPHON, Nongpanga - LIMTRAKUL, Jumras. The coumarin synthesis : a combined experimental and theoretical study. In Monatshefte für Chemie. ISSN 0026-9247, 2017, vol. 148, no. 7, pp. 1245-1250.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Molecular electronic-structure theory Author info Trygve Helgaker et al. Author Helgaker Trygve
Issue data Chichester : John Wiley & Sons , 2000. - xxvii; 908 s. : obr., 25 cm Issue [1st ed.] ISBN 978-1-118-53147-1 Note Register Keywords kvantová chémia - quantum chemistry molekulárna teória molecular theory Language English Country Great Britian systematics 54 544.112 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xkni - BOOKS Copy count 1, currently available 0, at library only 1 
book
Call number Location Sublocation Umiestnenie Info 343061 Univerzita Mateja Bela Department of chemistry In-Library Use Only