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Title A new computational tool for interpreting the infrared spectra of molecular complexes Author info Alexis Iglesias-Reguant ... [et al.] Author Iglesias-Reguant Alex (30%)
Co-authors Reis Heribert (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Luis Josep M. (25%)
Zalésny Robert (25%)
Source document Physical Chemistry Chemical Physics. Vol. 25, no. 16 (2023), pp. 11658-11664. - Londýn : The Royal Society of Chemistry (RSC), 2023 Keywords infračervená spektroskopia - infrared spectroscopy molekuly - molecules organická chémia - organic chemistry interakcie Form. Descr. články - journal articles Language English Country Great Britian URL Link na plný text Public work category ADC No. of Archival Copy 53378 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 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 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 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 On the physical origins of interaction-induced vibrational (hyper)polarizabilities Author info Robert Zaleśny ... [et al.] Author Zaleśny Robert 1977- (40%)
Co-authors Garcia-Borràs Marc (15%)
Góra Robert W. (15%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Luis Josep M. (15%)
Source document Physical Chemistry Chemical Physics. Vol. 18, no. 32 (2016), pp. 22467-22477. - Cambridge : The Royal Society of Chemistry (RSC), 2016 Keywords fyzika - physics polarizability polarizabilities Language English Country Great Britian systematics 53 Annotation This paper presents the results of a pioneering exploration of the physical origins of vibrational contributions to the interaction-induced electric properties of molecular complexes. In order to analyze the excess nuclear relaxation (hyper)polarizabilities, a new scheme was proposed which relies on the computationally efficient Bishop-Hasan-Kirtman method for determining the nuclear relaxation contributions to electric properties. The extension presented herein is general and can be used with any interaction-energy partitioning method. As an example, in this study we employed the variational-perturbational interaction-energy decomposition scheme (at the MP2/aug-cc-pVQZ level) and the extended transition state method by employing three exchange-correlation functionals (BLYP, LC-BLYP, and LC-BLYP-dDsC) to study the excess properties of the HCN dimer. It was observed that the first-order electrostatic contribution to the excess nuclear relaxation polarizability cancels with the negative exchange repulsion term out to a large extent, resulting in a positive value of Delta alpha(nr) due to the contributions from the delocalization and the dispersion terms. In the case of the excess nuclear relaxation first hyperpolarizability, the pattern of interaction contributions is very similar to that for Delta alpha(nr), both in terms of their sign as well as relative magnitude. Finally, our results show that the LC-BLYP and LC-BLYP-dDsC functionals, which yield smaller values of the orbital relaxation term than BLYP, are more successful in predicting excess properties. Public work category ADC No. of Archival Copy 37521 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 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 Comparison of property-oriented basis sets for the computation of electronic and nuclear relaxation hyperpolarizabilities Author info Robert Zaleśny ... [et al.] Author Zaleśny Robert 1977- (40%) UMBFP08 - Katedra chémie
Co-authors Baranowska-Laczkowska Angelika (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Luis Josep M. (20%)
Source document Journal of Chemical Theory and Computation. Vol. 11, no. 9 (2015), pp. 4119-4128. - Washington : The American Chemical Society, 2015 Keywords hyperpolarizovateľnosť atómové bázy vibračné príspevky hyperpolarizability atomic basis sets vibrational contributions Language English Country United States of America systematics 543 Public work category ADC No. of Archival Copy 34751 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised