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Title Tunable synthesis of nitrogen doped graphene from fluorographene under mild conditions Author info Dagmar Zaoralová, Vítězslav Hrubý ... [et al.] Author Zaoralová Dagmar (15%)
Co-authors Hrubý Vítězslav (10%)
Šedajová Veronika (10%)
Mach Radim (5%)
Kupka Vojtěch (10%)
Ugolotti Juri (10%)
Bakandritsos Aristides (10%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Otyepka Michal (15%)
Source document ACS Sustainable Chemistry & Engineering. Vol. 8, no. 12 (2020), pp. 4764-4772. - Washington : The American Chemical Society, 2020 Keywords nitrogen reaction mechanisms fluorographene density functional theory organické syntézy - organic synthesis Form. Descr. články - journal articles Language English Country United States of America URL Link na plný text Public work category ADC No. of Archival Copy 49602 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Thermally reduced fluorographenes as efficient electrode materials for supercapacitors Author info Martin Petr ... [et al.] Author Petr Martin (15%)
Co-authors Jakubec Petr (15%)
Ranc Václav (10%)
Šedajová Veronika (10%)
Langer Rostislav (10%)
Medveď Miroslav 1971- (5%) UMBFP08 - Katedra chémie
Błoński Piotr (5%)
Kašlík Josef (5%)
Kupka Vojtěch (5%)
Otyepka Michal (10%)
Zbořil Radek (10%)
Source document Nanoscale. Vol 11, no. 44 (2019), pp. 21364-21375. - Cambridge : The Royal Society of Chemistry, 2019 Keywords chémia - chemistry fluorographene density functional theory Form. Descr. články - journal articles Language English Country Great Britian URL Link na plný text Public work category ADC No. of Archival Copy 47147 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Solvent effects on the actinic step of donor-acceptor stenhouse adduct photoswitching Author info Michael M. Lerch ... [et al.] Author Lerch Michael M. (15%)
Co-authors Di Donato Mariangela (15%)
Laurent Adéle D. (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Lapini Andrea (5%)
Buma Wybren Jan (10%)
Foggi Paolo (5%)
Szymański Wiktor (10%)
Feringa Ben L. (10%)
Source document Angewandte Chemie : international edition : a journal of the German Chemical Society. Vol. 57, no. 27 (2018), pp. 8063-8068. - Weinheim : Wiley-VCH, 2018 Keywords chémia - chemistry solvent effects density functional theory Form. Descr. články - journal articles Language English Country Germany systematics 54 URL Link na plný text Public work category ADC No. of Archival Copy 44355 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Reactivity of fluorographene is triggered by point defects: beyond the perfect 2D world Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Zoppellaro Giorgio (15%)
Ugolotti Juri (10%)
Matochová Dagmar (5%)
Lazar Petr (5%)
Pospíšil Tomáš (5%)
Bakandritsos Aristides (5%)
Tuček Jiří (5%)
Zbořil Radek (5%)
Otyepka Michal (20%)
Source document Nanoscale. Vol. 10, no. 10 (2018), pp. 4696-4707. - Cambridge : The Royal Society of Chemistry (RSC), 2018 Keywords fluorographene chémia - chemistry reaktivita - reaktivity density functional theory Form. Descr. články - journal articles Language English Country Great Britian systematics 54 URL https://pubs.rsc.org/en/content/articlelanding/2018/nr/c7nr09426d#!divAbstract Public work category ADC No. of Archival Copy 44351 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title 2D chemistry: Chemical control of graphene derivatization Author info Dagmar Matochová, Miroslav Medveď ... [et al.] Author Matochová Dagmar (30%)
Co-authors Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Bakandritsos Aristides (10%)
Steklý Tomáš (10%)
Zbořil Radek (10%)
Otyepka Michal (20%)
Source document The Journal of Physical Chemistry Letters. Vol. 9, no. 13 (2018), pp. 3580-3585. - Washington : The American Chemical Society, 2018 Keywords fluorographene density functional theory Form. Descr. články - journal articles Language English Country United States of America systematics 54 URL https://pubs.acs.org/doi/abs/10.1021%2Facs.jpclett.8b01596 Public work category ADC No. of Archival Copy 44384 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Tailoring photoisomerization pathways in donor-acceptor stenhouse adducts: The role of the hydroxy group Author info Michael M. Lerch, Miroslav Medveď ... [et al.] Author Lerch Michael M. (10%)
Co-authors Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Lapini Andrea (10%)
Laurent Adéle D. (10%)
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Szymański Wiktor (10%)
Buma Wybren Jan (10%)
Foggi Paolo (10%)
Di Donato Mariangela (10%)
Feringa Ben L. (10%)
Source document The Journal of Physical Chemistry A. Vol. 122, no. 4 (2018), pp. 955-964. - Washington : The American Chemical Society, 2018 Keywords chémia - chemistry density functional theory Form. Descr. články - journal articles Language English Country United States of America systematics 54 URL https://pubs.acs.org/doi/abs/10.1021%2Facs.jpca.7b10255 Public work category ADC No. of Archival Copy 44378 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples Author info Joanna Bednarska, Robert Zaleśny ... [et al.] Author Bednarska Joanna (30%)
Co-authors Zaleśny Robert 1977- (30%)
Bartkowiak Wojciech (10%)
Ośmiałowski Borys (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (10%)
Source document Journal of Chemical Theory and Computation. Vol. 13, no. 9 (2017), pp. 4347-4356. - Washington : The American Chemical Society, 2017 Keywords vibrationally resolved spectra fluoroborate dyes density functional theory Language English Country United States of America systematics 54 Annotation This article aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semilocal (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF), and range-separated hybrids (CAM-B3LYP, LC-omega PBE, LC-BLYP, omega B97X, and omega B97X-D), in predicting the vibrationally resolved absorption spectra of BF2-carrying compounds. To this end, for 19 difluoroborates as examples, we use, as a metric, the vibrational reorganization energy (lambda(vib)) that can be determined based on the computationally efficient linear coupling model (a.k.a. vertical gradient method). The reference values of were determined by employing the CC2 method combined with the cc-pVTZ basis set for a representative subset of molecules. To validate the performances of CC2, comparisons with experimental data have been carried out as well. This study shows that the vibrational reorganization energy, involving Huang-Rhys factors and normal-mode freque URL Link na plný text Public work category ADC No. of Archival Copy 41480 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Direct and indirect effects of dispersion interactions on the electric properties of weakly bound complexes Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Laurent Adéle D. (25%)
Jacquemin Denis (25%)
Source document The Journal of Physical Chemistry A. Vol. 119, no. 12 (2015), pp. 3112-3124. - Washington : The American Chemical Society, 2015 Keywords elektrické vlastnosti disperzné sily teória funkcionálu hustoty electric properties dispersion forces density functional theory Language English Country United States of America systematics 544 Public work category ADC No. of Archival Copy 34747 Repercussion category CALBO, Joaquin - ORTI, Enrique - SANCHO-GARCIA, Juan C. - ARAGO, Juan. The nonlocal correlation density functional VV10 : a successful attempt to accurately capture noncovalent interactions. In Annual reports in computational chemistry. Amsterdam : Elsevier science BV, 2015. Vol. 11. ISBN 978-0-444-63682-9, pp. 37-102.
YANG, Xin - YANG, Yongsheng - XUE, Ying. Computational mechanism study of catalyst-dependent competitive 1,2-C> C,O> C, andN> C migrations from beta-methylene-beta-silyloxy-beta-amido-alpha-diazoacetate : insight into the origins of chemoselectivity. In ACS catalysis. ISSN 2155-5435, 2016, vol. 6, no. 1, pp. 162-175.
HATUA, Kaushik - MONDAL, Avijit - NANDI, Prasanta K. Static second hyperpolarizability of inverse sandwich compounds (M-1-C5H5-M-2) of alkali (M-1 = Li, Na, K) and alkaline earth metals (M-2 = Be, Mg, Ca). In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 19, pp. 13331-13339.
KOZLOWSKA, Justyna - SCHWILK, Max - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech. Assessment of DFT for endohedral complexes' dipole moment : PNO-LCCSD-F12 as a reference method. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 46, pp. 29374-29388.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Materials modelling using density functional theory Subtitle properties and predictions Author info Feliciano Giustino Author Giustino Feliciano
Issue data Oxford : Oxford University Press , 2014. - xiv; 286 s. : gr., obr., tab., 25 cm Issue 1st ed. ISBN 978-0-19-966244-9 Note Bibliografia s. 264-283. Register Keywords kvantová mechanika - quantum mechanics kvantová teória - quantum theory kvantová chémia - quantum chemistry teória funkcionálu hustoty modelovanie materiálov density functional theory materials modelling Language English Country Great Britian systematics 544.18 530.145 539.2 620 620.1 620.22 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xkni - BOOKS Copy count 1, currently available 1 
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Call number Location Sublocation Umiestnenie Info 350927 Univerzita Mateja Bela Department of absent lending
