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Title Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties Author info Pi A. B. Haase, Ephraim Eliav ... [et al.] Author Haase Pi A. B. (20%)
Co-authors Eliav Ephraim (10%)
Iliaš Miroslav 1975- (60%) UMBFP08 - Katedra chémie
Borschevsky Anastasia (10%)
Source document The Journal of Physical Chemistry A. Vol. 124, no. 16 (2020), pp. 3157-3169. - Washington : The American Chemical Society, 2020 Keywords relativistická metóda spriahnutých klastrov atómové konštanty štiepenie Form. Descr. články - journal articles Language English Country United States of America Annotation Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants within the finite-field scheme. URL Link na plný text Public work category ADC No. of Archival Copy 47744 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 The Journal of Physical Chemistry A Issue data Washington : The American Chemical Society , 2020 ISSN 1089-56391520-5215 Form. Descr. časopisy - journals Year, No. Vol. 124 no. 16 (2020) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2020: Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties 
journal
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 The Journal of Physical Chemistry A Issue data Washington : The American Chemical Society , 2018 ISSN 1089-5639 1520-5215 Form. Descr. časopisy - journals Year, No. Vol. 122 no. 4 (2018) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2018: Tailoring photoisomerization pathways in donor-acceptor stenhouse adducts: The role of the hydroxy group journal
Title The Journal of Physical Chemistry A Issue data Washington : The American Chemical Society , 2017 ISSN 1089-56391520-5215 Form. Descr. časopisy - journals Year, No. Vol. 121 no. 32 (2017) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2017: Calculations of n→π* Transition Energies journal
Title Calculations of n→π* Transition Energies Subtitle comparisons between TD-DFT, ADC, CC, CASPT2, and BSE/GW descriptions Author info Cloé Azarias ... [et al.] Author Azarias Cloe (20%)
Co-authors Habert Chloé (16%)
Budzák Šimon 1982- (16%) UMBFP08 - Katedra chémie
Blase Xavier (16%)
Duchemin Ivan (16%)
Jacquemin Denis (16%)
Source document The Journal of Physical Chemistry A. Vol. 121, no. 32 (2017), pp. 6122-6134. - Washington : The American Chemical Society, 2017 Keywords transition energies prechodové energie TDDFT BSE/GW Language English Country United States of America Annotation Using a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC3, ADC(2), ADC(3), CASPT2, time-dependent density functional theory (TD-DFT), and BSE/evGW, the two latter combined with different exchange-correlation functionals, we investigate the lowest singlet transition in 23 n ->pi* compounds based on the nitroso, thiocarbonyl, carbonyl, and diazo chromophores. First, for 16 small derivatives we compare the transition energies provided by the different wave function approaches to define theoretical best estimates. For this set, it surprisingly turned out that ADC(2) offers a better match with CC3 than ADC(3). Next, we use 10 functionals belonging to the "LYP" and "M06" families and compare the TD-DFT and the BSE/evGW descriptions. The BSE/evGW results are less sensitive than their TD-DFT counterparts to the selected functional, especially in the M06 series. Nevertheless, BSE/evGW delivers larger errors than TD-CAM-B3LYP, which provides extremely accurate results in th Public work category ADC No. of Archival Copy 41298 Repercussion category ZIAEI, Vafa - BREDOW, Thomas. Simple many-body based screening mixing ansatz for improvement of GW/Bethe-Salpeter equation excitation energies of molecular systems. In Physical review B. ISSN 2469-9950, 2017, vol. 96, no. 19.
GUI, Xin - HOLZER, Christof - KLOPPER, Wim. Accuracy assessment of GW starting points for calculating molecular excitation energies using the bethe-salpeter formalism. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 4, pp. 2127-2136.
HOLZER, Christof - KLOPPER, Wim. Communication : a hybrid Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 149, no. 10, pp. [1-5].
ZIAEI, Vafa - BREDOW, Thomas. Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules. In Journal of physics : condensed matter. ISSN 0953-8984, 2018, vol. 30, no. 39.
PATTERSON, C. H. Photoabsorption spectra of small Na clusters : TDHF and BSE versus CI and experiment. In Physical review materials. ISSN 2475-9953, 2019, vol. 3, no. 4, pp. 1-14.
ZHAO, Luning - NEUSCAMMAN, Eric. Variational excitations in real solids : optical gaps and insights into many-body perturbation theory. In Physical review letters. ISSN 0031-9007, 2019, vol. 123, no. 3, pp. 1-6.
KEMPFER-ROBERTSON, Emily M. - PIKE, Thomas Dane - THOMPSON, Lee M. Difference projection-after-variation double-hybrid density functional theory applied to the calculation of vertical excitation energies. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7.
ZULUAGA, Camilo - SPATA, Vincent A. - MATSIKA, Spiridoula. Benchmarking quantum mechanical methods for the description of charge-transfer states in pi-stacked nucleobases. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 376-387.
RYBCZYNSKI, Patryk - KACZMAREK-KEDZIERA, Anna. BODIPY dimers : structure, interaction, and absorption spectrum. In Structural chemistry. ISSN 1040-0400, 2021, vol. 32, no. 3, pp. 953-965.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title The Journal of Physical Chemistry A Issue data Washington : The American Chemical Society , 2016 ISSN 1089-56391520-5215 Form. Descr. časopisy - journals Year, No. Vol. 120 no. 24 (2016) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2016: Synthesis and photophysical properties of novel donor-acceptor N--substituted benzoamides and their difluoroboranyl derivatives journal
Title Synthesis and photophysical properties of novel donor-acceptor N-(pyridin-2-yl)-substituted benzo(thio)amides and their difluoroboranyl derivatives Author info Beata Jędrzejewska ... [et al.] Author Jędrzejewska Beata (20%)
Co-authors Zakrzewska Anna (10%)
Mlostoń Grzegorz (10%)
Budzák Šimon 1982- (10%) UMBFP08 - Katedra chémie
Mroczyńska Karina (10%)
Grabarz Anna M. (10%)
Kaczorowska Małgorzata A. (10%)
Jacquemin Denis (10%)
Ośmiałowski Borys (10%)
Source document The Journal of Physical Chemistry A. Vol. 120, no. 24 (2016), pp. 4116-4123. - Washington : The American Chemical Society, 2016 Keywords bodipy UV/vis and fluorescence spectroscopy TD-DFT UV/vis a fluorescenčná spektroskopia Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 37293 Repercussion category JIA, Junhui - WEN, Juanjuan. Synthesis, characterization, mechanochromism of new AIE-active organoboron compounds derived from salicylaldehyde-based acylhydrazone. In Tetrahedron letters. ISSN 0040-4039, 2021, vol. 71, art. no. 153006, pp. 1-5.
AGREN, Soumaya - CHAABENE, Marwa - ALLOUCHE, Abdul-Rahman - BEN CHAABANE, Rafik - LAHCINIE, Mohamed - BAOUAB, Mohamed Hassen. Blue highly fluorescent boranil derived from anil ligand : synthesis, characterization, experimental and theoretical evaluation of solvent effect on structures and photophysical properties. In Applied organometallic chemistry. ISSN 0268-2605, 2020, vol. 34, no. 9, pp. 1-15.
SINGH, Manpreet - VAISHALI - KUMAR, Rakesh - SINGH, Virender. Catalyst-free and metal-free approach towards synthesis of amide- and thioamide-linked beta-carboline-pyridine conjugates and estimation of their photophysical properties. In ChemistrySelect. ISSN 2365-6549, 2020, vol. 5, no. 17, pp. 5172-5179.
POTOPNYK, Mykhaylo A. 1,3,5,2-oxadiazaborinines as a class of fluorescent organoboron dyes. In Targets in heterocyclic systems : chemistry and properties. ISSN 1724-9449, 2020, vol. 24, pp. 398-418.
YUAN, Jianyong - YUAN, Yizhong - TIAN, Xiaohui - LIU, Yidan - SUN, Jinyu. Insights into the photobehavior of fluorescent oxazinone, quinazoline, and difluoroboron derivatives : molecular design based on the structure- property relationships. In Journal of physical chemistry C. ISSN 1932-7447, 2017, vol. 121, no. 14, pp. 8091-8108.
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 The Journal of Physical Chemistry A Issue data Washington : The American Chemical Society , 2015 ISSN 1089-56391520-5215 Form. Descr. časopisy - journals Year, No. Vol. 119 no. 12 (2015) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2015: Direct and indirect effects of dispersion interactions on the electric properties of weakly bound complexes journal