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Title Magnetic polaron states in photoluminescent carbon dots enable hydrogen peroxide photoproduction Author info Lukáš Zdražil, Zdeněk Baďura ... [et al.] Author Zdražil Lukáš (15%)
Co-authors Baďura Zdeněk (5%)
Langer Michal (5%)
Kalytchuk Sergii (5%)
Panáček David (5%)
Scheibe Magdalena (5%)
Kment Štěpán (5%)
Kmentová Hana (5%)
Thottappali Muhammed Arshad (5%)
Mohammadi Elmira (5%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Bakandritsos Aristides (5%)
Zoppellaro Giorgio (10%)
Zbořil Radek (5%)
Otyepka Michal (10%)
Source document Small. Vol. 19, no. 32 (2023), pp. [1-12]. - Weinheim : Wiley-VCH, 2023 Keywords uhlíkové bodky - carbon dots teória funkcionálu hustoty vodík Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 53375 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Linear-structure single-atom gold(I) catalyst for dehydrogenative coupling of organosilanes with alcohols Author info Ravishankar G. Kadam, Miroslav Medveď ... [et al.] Author Kadam Ravishankar G. (15%)
Co-authors Medveď Miroslav 1971- (8%) UMBFP08 - Katedra chémie
Kumar Subodh (5%)
Zaoralová Dagmar (5%)
Zoppellaro Giorgio (8%)
Baďura Zdeněk (5%)
Montini Tiziano (5%)
Bakandritsos Aristides (5%)
Fonda Emiliano (5%)
Tomanec Ondřej (5%)
Otyepka Michal (5%)
Varma Rajender S. (5%)
Gawande Manoj B. (8%)
Fornasiero Paolo (8%)
Zbořil Radek (8%)
Source document ACS Catalysis. Vol. 13, no. 24 (2023), pp. 16067-16077. - Washington : The American Chemical Society, 2023 Keywords katalýza zlato - gold teória funkcionálu hustoty Form. Descr. články - journal articles Language English Country United States of America URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 53843 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Hyperpolarizabilities of push-pull chromophores in solution: Interplay between electronic and vibrational contributions Author info Tomáš Hrivnák ... [et al.] Author Hrivnák Tomáš (30%)
Co-authors Medveď Miroslav 1971- (30%) UMBFP08 - Katedra chémie
Bartkowiak Wojciech (10%)
Zaleśny Robert 1977- (30%)
Source document Molecules. Vol. 27, no. 24 (2022), pp. 1-18. - Basel : Multidisciplinary Digital Publishing Institute, 2022 Keywords polarizácia - polarization chromofóry - chromophores teória funkcionálu hustoty Form. Descr. články - journal articles Language English Country Slovak Republic URL Link na plný text Public work category ADC No. of Archival Copy 53385 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Bimodal role of fluorine atoms in fluorographene chemistry opens a simple way toward double functionalization of graphene Author info Hugo Barès, Aristides Bakandritsos, Miroslav Medveď et al. Author Barès Hugo (20%)
Co-authors Bakandritsos Aristides (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Ugolotti Juri (10%)
Jakubec Petr (5%)
Tomanec Ondřej (5%)
Kalytchuk Sergii (10%)
Zbořil Radek (10%)
Otyepka Michal (20%)
Source document Carbon. Vol. 145 (2019), pp. 251-258. - Oxford : Pergamon - Elsevier Science, 2019 Keywords grafén teória funkcionálu hustoty chémia - chemistry atómy cykloadícia Form. Descr. články - journal articles Language English Country Great Britian Public work category ADC No. of Archival Copy 47143 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Variability of C-F bonds governs the formation of specific structural motifs in fluorinated graphenes Author info Rostislav Langer ... [et al.] Author Langer Rostislav (20%)
Co-authors Zaoralová Dagmar (20%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Banáš Pavel (10%)
Błoński Piotr (15%)
Otyepka Michal (20%)
Source document The Journal of Physical Chemistry C. Vol. 123, no. 45 (2019), pp. 27896-27903. - Washington : The American Chemical Society, 2019 Keywords grafén chémia - chemistry teória funkcionálu hustoty chemické procesy chemické výskumy Form. Descr. články - journal articles Language English Country United States of America Annotation Fluorinated graphenes (FGs) are key precursors for the synthesis of many graphene derivatives that significantly expand the application potential of graphene-based materials. The reactivity of FGs is rather surprising because the C-F bond is considered to be one of the strongest single covalent bonds in organic chemistry. However, its strength in FGs varies from 25.6 to 118.2 kcal/mol, depending on the configuration of fluorine ad-atoms. This variability is reflected in the formation of specific structural motifs and topological features during fluorination and defluorination processes; whereas defluorination favors formation of pi-conjugated chains, following the path of the weakest C-F bonds, fluorination is driven both by thermodynamics and stochasticity, leading to diverse fluorination patterns. Individual motifs vary in their electronic structures, having either metallic or semiconducting character. We rationalize the complex 2D chemistry of FGs using empirical rules that predict Public work category ADC No. of Archival Copy 47141 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Iminothioindoxyl as a molecular photoswitch with 100 nm band separation in the visible range Author info Mark W. H. Hoorens ... [et al.] Author Hoorens Mark W. H. (20%)
Co-authors Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Laurent Adéle D. (10%)
Di Donato Mariangela (10%)
Fanetti Samuele (5%)
Slappendel Laura (5%)
Hilbers (5%)
Feringa Ben L. (10%)
Buma Wybren Jan (10%)
Szymański Wiktor (15%)
Source document Nature Communications. Vol. 10, no. 2390 (2019), pp. 1-11. - London : Nature Research, 2019 Keywords molekulové fotoprepínače - molecular photoswitches teória funkcionálu hustoty chémia - chemistry prírodné vedy - natural sciences fotochemické reakcie - photochemical reactions Form. Descr. články - journal articles Language English Country Great Britian Annotation Light is an exceptional external stimulus for establishing precise control over the properties and functions of chemical and biological systems, which is enabled through the use of molecular photoswitches. Ideal photoswitches are operated with visible light only, show large separation of absorption bands and are functional in various solvents including water, posing an unmet challenge. Here we show a class of fully-visible-light-operated molecular photoswitches, lminothioindoxyls (ITIs) that meet these requirements. ITIs show a band separation of over 100 nm, isomerize on picosecond time scale and thermally relax on millisecond time scale. Using a combination of advanced spectroscopic and computational techniques, we provide the rationale for the switching behavior of ITIs and the influence of structural modifications and environment, including aqueous solution, on their photochemical properties. This research paves the way for the development of improved photo-controlled systems for a Public work category ADC No. of Archival Copy 47137 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Mixed-valence single-atom catalyst derived from functionalized graphene Author info Aristides Bakandritsos, Ravishankar G. Kadam, Pawan Kumar et al. Author Bakandritsos Aristides (10%)
Co-authors Kadam Ravishankar G. (5%)
Kumar Pawan (5%)
Zoppellaro Giorgio (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Tuček Jiří (5%)
Montini Tiziano (5%)
Tomanec Ondřej (5%)
Andrýsková Pavlína (5%)
Drahoš Bohuslav (5%)
Varma Rajender S. (5%)
Otyepka Michal (10%)
Gawande Manoj B. (5%)
Fornasiero Paolo (5%)
Zbořil Radek (10%)
Source document Advanced Materials. Vol. 31, no. 17 (2019), art. no. 1900323, pp. [1-9]. - Weinheim : Wiley-VCH Verlag, 2019 Keywords chémia - chemistry grafén katalyzátory teória funkcionálu hustoty štiepenie Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 47136 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
