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Title Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes Author info Alex Iglesias-Reguant ... [et al.] Author Iglesias-Reguant Alex (16,667%)
Co-authors Reis Heribert (16,667%)
Medveď Miroslav 1971- (16,666%) UMBFP08 - Katedra chémie
Ośmiałowski Borys (16,667%)
Zaleśny Robert 1977- (16,666%)
Luis Josep M. (16,667%)
Source document Physical Chemistry Chemical Physics. Vol. 25, no. 30 (2023), pp. 20173-20177. - Londýn : The Royal Society of Chemistry (RSC), 2023 Keywords infračervené spektrum molekulárne komplexy - molecular complexes chemické väzby Form. Descr. články - journal articles Language English Country Great Britian URL Link na plný text Public work category ADC No. of Archival Copy 53985 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 Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems Author info Miroslav Medveď, Alex Iglesias-Reguant ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Iglesias-Reguant Alex (10%)
Reis Heribert (10%)
Góra Robert W. (10%)
Luis Josep M. (15%)
Zaleśny Robert 1977- (30%)
Source document Physical Chemistry Chemical Physics. Vol. 22, no. 7 (2020), pp. 4225-4234. - Londýn : The Royal Society of Chemistry (RSC), 2020 Keywords variation partitioning nonlinear optical properties molecular properties Form. Descr. články - journal articles Language English Country Great Britian URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 49595 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Accurate nonlinear optical properties of solvated para-nitroaniline predicted by an electrostatic discrete local field approach Author info Tomáš Hrivnák, Heribert Reis ... [et al.] Author Hrivnák Tomáš (35%)
Co-authors Reis Heribert (25%)
Neogrády Pavel (10%)
Zaleśny Robert 1977- (10%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Source document The Journal of Physical Chemistry B. Vol. 124, no 45 (2020), pp. 10195-10209. - Washington : The American Chemical Society, 2020 Keywords nonlinear optical properties electrostatic field new approaches 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 48874 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Electric properties of hydrated uracil: from micro- to macrohydration Author info Tomáš Hrivnák ... [et al.] Author Hrivnák Tomáš (30%)
Co-authors Budzák Šimon 1982- (15%) UMBFP08 - Katedra chémie
Reis Heribert (10%)
Zaleśny Robert 1977- (10%)
Carbonnière Philippe (15%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Source document Journal of Molecular Liquids. Vol. 275 (2019), pp. 338-346. - Amsterdam : Elsevier B.V., 2019 Keywords elektrické vlastnosti chemické zlúčeniny - chemical compounds kvantová chémia - quantum chemistry molekulárna dynamika interakcie Form. Descr. články - journal articles Language English Country Netherlands Public work category ADC No. of Archival Copy 47160 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Can density functional theory be trusted for high-order electric properties? The case of hydrogen-bonded complexes Author info Robert Zaleśny ... [et al.] Author Zaleśny Robert 1977- (40%)
Co-authors Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Sitkiewicz Sebastian P. (15%)
Matito Eduard (15%)
Lius Josep M. (15%)
Source document Journal of Chemical Theory and Computation. Vol. 15, no. 6 (2019), pp. 3570-3579. - Washington : The American Chemical Society, 2019 Keywords chémia - chemistry chemické vlastnosti - chemical properties chemické procesy vodík elektrické vlastnosti 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 47158 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems Author info Robert Zaleśny, Miroslav Medveď ... [et al.] Author Zaleśny Robert 1977- (40%)
Co-authors Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Góra Robert W. (15%)
Reis Heribert (15%)
Luis Josep M. (15%)
Source document Physical Chemistry Chemical Physics. Vol. 20, no. 30 (2018), pp. 19841-19849. - Cambridge : The Royal Society of Chemistry (RSC), 2018 Keywords nonlinear optical properties kvantová chémia - quantum chemistry Form. Descr. články - journal articles Language English Country Great Britian systematics 54 URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 44375 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 NLO properties of pi-stacking EDA complexes: the role of anharmonicity Author info M. Medveď ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Reis Heribert (25%)
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Zaleśny Robert 1977- (25%)
Source document Current trends in theoretical chemistry VII : [conference] Kraków, 4-8 September 2016. P. P59. - Kraków : Jagiellonian University, 2016 ; Current trends in theoretical chemistry medzinárodná konferencia Keywords NLO vlastnosti - NLO properties anharmonicita - anharmonicity EDA komplexy - EDA complexes Language English Country Poland systematics 54 Public work category AFG No. of Archival Copy 37637 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Interaction induced NLO properties of charge transfer pi-stacking complexes Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Reis Heribert (25%)
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Zaleśny Robert 1977- (25%)
Source document Multi-Responsive Chromophores : MRP conference, Nantés, April 25-28, 2016. P. 75. - Nantés : Université de Nantés, 2016 ; Multi-Responsive Chromophores konferencia Keywords NLO vlastnosti - NLO properties kvantová chémia - quantum chemistry Language English Country France systematics 54 Public work category BFA No. of Archival Copy 37650 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised