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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 Journal of Chemical Theory and Computation Issue data Washington : The American Chemical Society , 2019 ISSN 1549-96181549-9626 Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 15 no. 6 (2019) 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 2019: Can density functional theory be trusted for high-order electric properties? The case of hydrogen-bonded complexes 
book
Title Journal of Chemical Theory and Computation Issue data Washington : The American Chemical Society , 2017 ISSN 1549-96181549-9626 Form. Descr. časopisy - journals Year, No. Vol. 13 no. 9 (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: Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples book
Title Journal of Chemical Theory and Computation Issue data Washington : The American Chemical Society , 2017 ISSN 1549-96181549-9626 Form. Descr. časopisy - journals Year, No. Vol. 13 no. 12 (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: Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules book
Title Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Author info Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Author Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Co-authors Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Source document Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Keywords excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 41443 Repercussion category MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
KRETZ, Bernhard - EGGER, David A. Accurate molecular geometries in complex excited-state potential energy surfaces from time-dependent density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 357-366.
GROTJAHN, Robin - LAUTER, Gregor J. - HAASLER, Matthias - KAUPP, Martin. Evaluation of local hybrid functionals for electric properties : dipole moments and static and dynamic polarizabilities. In Journal of physical chemistry A. ISSN 1089-5639, 2020, vol. 124, no. 40, pp. 8346-8358.
GROTJAHN, Robin - KAUPP, Martin. Validation of local hybrid functionals for excited states : structures, fluorescence, phosphorescence, and vibronic spectra. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5821-5834.
VIKRAMADITYA, Talapunur - LIN, Shiang-Tai. Accurate prediction of vertical emission from excited-state tuning of range-separated density functional theory. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 33, pp. 17964-17970.
LI YUAN-YUAN - HU ZHU-BIN - SUN HAI-TAO - SUN ZHEN-RONG. Density functional theory studies on the excited-state properties of Bilirubin molecule. In Acta physica Sinica. ISSN 1000-3290, 2020, vol. 69, no. 16, pp. [1-8].
PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
SCOTT, Thais R. - HERMES, Matthew R. - SAND, Andrew M. - OAKLEY, Meagan S. - TRUHLAR, Donald G. - GAGLIARDI, Laura. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 1.
WANG, Jun - DURBEEJ, Bo. How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? In Journal of computational chemistry. ISSN 0192-8651, 2020, vol. 41, no. 18, pp. 1718-1729.
FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
GROTJAHN, Robin - FURCHE, Filipp - KAUPP, Martin. Development and implementation of excited-state gradients for local hybrid functionals. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5508-5522.
DASH, Monika - FELDT, Jonas - MORONI, Saverio - SCEMAMA, Anthony - FILIPPI, Claudia. Excited states with selected configuration interaction-quantum Monte Carlo : chemically accurate excitation energies and geometries. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4896-4906.
CHATTOPADHYAY, Sudip. Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 28, pp. 5980-5994.
SCOTT, Thais - NIEMAN, Reed - LUXON, Adam - ZHANG, Boyi - LISCHKA, Hans - GAGLIARDI, Laura - PARISH, Carol A. A multireference ab initio study of the diradical isomers of pyrazine. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 10, pp. 2049-2057.
BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
BICZYSKO, Malgorzata - KRUPA, Justyna - WIERZEJEWSKA, Maria. Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light. In Faraday discussions. ISSN 1359-6640, 2018, vol. 212, pp. 421-441.
ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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 Solvatochromic shifts in UV-Vis absorption spectra: the challenging case of 4‑nitropyridine N‑oxide Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (30%)
Co-authors Laurent Adéle D. (15%)
Laurence Christian (15%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Jacquemin Denis (25%)
Source document Journal of Chemical Theory and Computation. Vol. 12, no. 4 (2016), pp. 1919-1929. - Washington : The American Chemical Society, 2016 Keywords adsorpčné spektrá - adsorption spectra solvatochromické posuny - solvatochromic shifts Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 37635 Repercussion category RAMLI, Mariam Fadzlina - LIM, Wen Huei - ISHAK, Izwan - SU'AIT, Mohd Sukor - GAN, Seng Neon - PHANG, Sook-Wai. Adhesion improvement of polyaniline counter electrode in dye-sensitized solar cell using bio-based alkyd. In Applied physics a-materials science & processing. ISSN 0947-8396, 2021, vol. 127, no. 5, pp. [1-9].
BLASIAK, Bartosz - BEDNARSKA, Joanna D. - CHOLUJ, Marta - GORA, Robert W. - BARTKOWIAK, Wojciech. Ab initio effective one-electron potential operators : applications for charge-transfer energy in effective fragment potentials. In Journal of computational chemistry. ISSN 0192-8651, 2021, vol. 42, no. 6, pp. 398-411.
KARMAKAR, Neeraj Kumar - PANDEY, Swati - PANDEY, Ravindra Kumar - SHUKLA, Shiv Shankar. Solvatochromism : a tool for solvent discretion for UV-Vis spectroscopic studies. In Applied spectroscopy reviews. ISSN 0570-4928, 2021, vol. 56, no. 6, pp. 513-529.
LEHR, Andreas - JAEGER, Marc - GLEDITZSCH, Martin - RIVIC, Filip - SCHAEFER, Rolf. Optical absorption of atomically-precise Sn-14 nanoclusters : the antagonistic interplay of ligand stabilization, molecular symmetry, and solvatochromism. In Journal of physical chemistry letters. ISSN 1948-7185, 2020, vol. 11, no. 18, pp. 7827-7831.
LINDIC, Mirko Matthias - ZAJONZ, Matthias - HEBESTREIT, Marie-Luise - SCHNEIDER, Michael - MEERTS, W. Leo - SCHMITT, Michael. Determination of excited state dipole moments in solution via thermochromic methods. In Methods X. ISSN 2215-0161, 2020, vol. 7, art. no. 101101, pp. 1-12.
SHEN, Yang - LI, Xiang - YE, Jinting - QIU, Yongqing. A DFT study on second-order NLO properties of bis-cyclometalated Iridium (III) complexes with chelating dicarbene auxiliary ligands. In Computational and theoretical chemistry. ISSN 2210-271X, 2019, vol. 1163, art. no. 112535, pp. 1-7.
ALIPOUR, Mojtaba. Theoretical prediction of valence and Rydberg excited states : Minnesota exchange-correlation functionals vs symmetry adapted cluster-configuration interaction. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 11, pp. 1-8.
GIOVANNINI, Tommaso - MACCHIAGODENA, Marina - AMBROSETTI, Matteo - PUGLISI, Alessandra - LAFIOSCA, Piero - LO GERFO, Giulia - EGIDI, Franco - CAPPELLI, Chiara. Simulating vertical excitation energies of solvated dyes : from continuum to polarizable discrete modeling. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 1, special no.
PHANG, Sook Wai - RAMLI, Mariam Fadzlina - KHONG, Choy Hung - LIM, Wen Huei - GAN, Seng Neon. Effect of titanium dioxide on adhesion and conductivity behavior of polyaniline/alkyd composite for solar cell application. In Macromolecular symposia. ISSN 1022-1360, 2018, vol. 382, no. 1, special no.
REINHARDT, Maxwell - DALGLEISH, Simon - SHUKU, Yoshiaki - REISSIG, Louisa - MATSUSHITA, Michio M. - CRAIN, Jason - AWAGA, Kunio - ROBERTSON, Neil. Molecular and thin film properties of cobalt half-sandwich compounds for optoelectronic application. In Physical chemistry chemical physics. ISSN 1463-9076, 2017, vol. 19, no. 9, pp. 6768-6776.
ALIPOUR, Mojtaba - DAMIRI, Samaneh. Development of a novel index for analysis of electronically excited states. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 5, pp. 480-487.
HOLZER, Brigitte - BINTINGER, Johannes - LUMPI, Daniel - CHOI, Christopher - KIM, Youngwan - STOEGER, Berthold - HAMETNER, Christian - MARCHETTI-DESCHMANN, Martina - PLASSER, Felix - HORKEL, Ernst - KYMISSIS, Ioannis - FROEHLICH, Johannes. Color fine-tuning of optical materials through rational design. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 5, pp. 549-563.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Journal of Chemical Theory and Computation Issue data Washington : The American Chemical Society , 2016 ISSN 1549-96181549-9626 Form. Descr. časopisy - journals Year, No. Vol. 12 no. 4 (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: Solvatochromic shifts in UV-Vis absorption spectra: the challenging case of 4‑nitropyridine N‑oxide book
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
Title Journal of Chemical Theory and Computation Issue data Washington : The American Chemical Society , 2015 ISSN 1549-96181549-9626 Form. Descr. časopisy - journals Year, No. Vol. 11 no. 9 (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 (2) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2015: Comparison of property-oriented basis sets for the computation of electronic and nuclear relaxation hyperpolarizabilities, Relation between nonlinear optical properties of push-pull molecules and metric of charge transfer excitations book