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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 
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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 
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Title Solvent effects on molecular electric properties Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Bartkowiak Wojciech (10%)
Reis Heribert (30%)
Source document Handbook of Computational Chemistry. Pp. 1-54 [4,20 AH]. - Dordrecht : Springer Netherlands, 2016 Keywords solvent effects electric properties implicit solvent models explicit solvent models solvatačné efekty elektrické vlastnosti vplyv rozpúšťadla implicitné modely Language English Country Netherlands systematics 543 URL http://link.springer.com/referenceworkentry/10.1007/978-94-007-6169-8_44-1 Public work category ABA No. of Archival Copy 37598 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement Author info Robert Zaleśny ... [et al.] Author Zaleśny Robert 1977- (40%) UMBFP08 - Katedra chémie
Co-authors Góra Robert W. (20%)
Luis Josep M. (20%)
Bartkowiak Wojciech (20%)
Source document Physical Chemistry Chemical Physics. Vol. 17, no. 34 (2015), pp. 21782-21786. - Cambridge : The Royal Society of Chemistry (RSC), 2015 Keywords vibračné príspevky elektrické vlastnosti látok priestorové väzenia vibrational contributions electrical properties spatial confinement Language English Country Great Britian systematics 537.2 Public work category ADC No. of Archival Copy 34765 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Relation between nonlinear optical properties of push-pull molecules and metric of charge transfer excitations Author info Nanna Holmgaard List ... [et al.] Author List Holmgaard Nanna (25%)
Co-authors Zaleśny Robert 1977- (15%) UMBFP08 - Katedra chémie
Murugan N. Arul (15%)
Kongsted Jacob (15%)
Bartkowiak Wojciech (15%)
Ågren Hans (15%)
Source document Journal of Chemical Theory and Computation. Vol. 11, no. 9 (2015), pp. 4182-4188. - Washington : The American Chemical Society, 2015 Keywords nelineárne optické vlastnosti excitácia s prenosom náboja nonlinear optical properties charge transfer excitations Language English Country Switzerland systematics 544 Public work category ADC No. of Archival Copy 34756 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised