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Title Enhancing the potential of fused heterocycle-based triarylhydrazone photoswitches Author info Lea Hegedüsová ... [et al.] Author Hegedüsová Lea (10%)
Co-authors Blaise Nadine (9%)
Pašteka Lukáš Felix (9%)
Budzák Šimon 1982- (9%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (9%) UMBFP08 - Katedra chémie
Filo Juraj (9%)
Mravec Bernard (9%)
Slavov Chavdar (9%)
Wachtveitl Josef (9%)
Grabarz Anna M. (9%)
Cigáň Marek (9%)
Source document Chemistry - A European Journal. Vol. 30, no. 8 (2024), pp. 1-8. - Weinheim : Wiley-VCH, 2024 Keywords hydrazóny - hydrazones benzotiazol - benzothiazole molekulárne fotospínače - molecular photoswitches Form. Descr. články - journal articles Language English Country Germany URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 54350 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Thermal isomerization of phenylazoindoles: inversion or rotation? That is the question Author info Lea Hegedüsová ... [et al.] Author Hegedüsová Lea (16%)
Co-authors Kuteľ Rastislav (16%)
Medveď Miroslav 1971- (16%) UMBFP08 - Katedra chémie
Pašteka Lukáš Felix (16%)
Cigáň Marek (18%)
Budzák Šimon 1982- (18%) UMBFP08 - Katedra chémie
Source document International Journal of Quantum Chemistry. Vol. 123, no. 24 (2023), pp. [1-13]. - Hoboken : Wiley-Blackwell, 2023 Keywords fotoprepínače - photoswitches molekuly - molecules spektroskopia - spectroscopy Form. Descr. články - journal articles Language English Country United States of America URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 53644 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Design of high-performance pyridine/quinoline hydrazone photoswitches Author info Bernard Mravec ... [et al.] Author Mravec Bernard (10%)
Co-authors Budzák Šimon 1982- (10%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Pašteka Lukáš Felix (10%)
Slavov Chavdar (10%)
Sassmannshausen Torben (10%)
Wachtveitl Josef (10%)
Kožíšek Jozef (5%)
Hegedüsová Lea (5%)
Filo Juraj (10%)
Cigáň Marek (10%)
Source document Journal of Organic Chemistry. Vol. 86, no. 17 (2021), pp. 11633-11646. - Washington : The American Chemical Society, 2021 Keywords organická chémia - organic chemistry organická fotochémia - organic photochemistry fotochémia - photochemistry Form. Descr. články - journal articles Language English Country United States of America URL Link na plný text Link do databázy WoS Public work category ADC No. of Archival Copy 50559 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Electron affinities of uracil: microsolvation effects and polarizable continuum model Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%)
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document The Journal of Physical Chemistry A. Vol. 116, no. 9 (2012), pp. 2343-2351. - Washington : The American Chemical Society, 2012 Keywords elektrónová afinita uracil solvatacia electron affinities solvation Language English Country United States of America systematics 53 Public work category ADC No. of Archival Copy 28559 Repercussion category CHOMICZ, Lidia - ZDROWOWICZ, Magdalena - KASPRZYKOWSKI, Franciszek et al. How to find out whether a 5-substituted uracil could be a potential DNA radiosensitizer. In Journal of physical chemistry letters. ISSN 1948-7185, 2013, vol. 4, no. 17, pp. 2853-2857.
LI, Ping - WANG, Weihua - SUN, Qiao - LI, Zhen et al. Insights into the mechanism of the reaction between tetrachloro-p-benzoquinone and hydrogen peroxide and their implications in the catalytic role of water molecules in producing the hydroxyl radial. In Chemphyschem. ISSN 1439-4235, 2013, vol. 14, no. 12, pp. 2737-2743.
LI, Ping - WANG, Weihua - BI, Siwei - SUN, Haitao. Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide. In Structural chemistry. ISSN 1040-0400, 2013, vol. 24, no. 4, pp. 1253-1264.
GALVAO, Tiago L.P. - ROCHA, Ines M. - RIBEIRO DA SILVA, Maria D.M.C. - RIBEIRO DA SILVA, Manuel A.V. Is uracil aromatic? The Eethalpies of hydrogenation in the gaseous and crystalline phases, and in aqueous solution, as tools to obtain anaAnswer. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 28, pp. 5826-5836.
LI, Ping - WANG, Wei-hua - SUN, Hai-tao - BI, Si-wei. A DFT study on the electron affinity of tetrachloro-p-benzoquinone : toward to understanding its electron-accepting ability in solution. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1006, pp. 127-132.
RACZYNSKA, Ewa D. Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water. In Computational and theoretical chemistry. ISSN 2210-271X, 2012, vol. 993, pp. 73-79.
BACCHUS-MONTABONEL, Marie-Christine - CALVO, Florent. Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer. In Physical chemistry chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 15, pp. 9629-9633.
GHOSH, Angsula - CHAUDHURI, Puspitapallab. NMR spin-spin coupling constants in microhydrated ortho-aminobenzoic acid. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 5, pp. 497-507.
RAK, Janusz - CHOMICZ, Lidia - WICZK, Justyna et al. Mechanisms of damage to DNA labeled with electrophilic nucleobases induced by ionizing or UV radiation. In Journal of physical chemistry B. ISSN 1520-6106, 2015, vol. 119, no. 26, pp. 8227-8238.
TAVAKOL, Hossein - KESHAVARZIPOUR, Fariba. A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers. In Structural chemistry. ISSN 1040-0400, 2015, vol. 26, no. 4, pp. 1049-1057.
SAMUILOV, A. J. - ŠIŠKINA, N. N. - SAMUILOV, J. D. Gazofaznaja kislosnosť i osnovnosť linejnych associatov metanola. In Vestnik Kazanskogo technologičeskogo universiteta. ISSN 1998-7072, 2012, vol. 15, no. 23, pp. 13-15.
GUO, Chao - WANG, Weihua - FENG, Wenling - LI, Ping. Insights into the one-electron reduction behavior of tetrachloro-o-benzoquinone: a DFT and molecular dynamics study. In RSC advances. ISSN 2046-2069, 2017, vol. 7, no. 21, pp. 12775-12782.
LI, Ping - GUO, Chao - FENG, Wenling - SUN, Qiao - WANG, Weihua. A DFT study on the reaction mechanism between tetrachloro-o-benzoquinone and H2O2 and an alternative reaction approach to produce the hydroxyl radical. In RSC Aadvances. ISSN 2046-2069, 2017, vol. 7, no. 37, pp. 22919-22926.
CORNETTA, L. M. - KOSSOSKI, F. - VARELLA, M. T. do N. Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil. In Journal of chemical physics. ISSN 0021-9606, 2017, vol. 147, no. 21.
HRIVNÁK, Tomáš - BUDZÁK, Šimon - REIS, Heribert - ZALESNÝ, Robert - CARBONNIERE, Philippe - MEDVEĎ, Miroslav. Electric properties of hydrated uracil : from micro - to macrohydration. In Journa of molecular liquids. ISSN 0167-7322, 2019, vol. 275, pp. 338-346.
ZHANG, Yan - XIE, Peng - YANG, Songqiu - HAN, Keli. Ionization and electron attachment for nucleobases in water. In Journal of physical chemistry B. ISSN 1520-6106, 2019, vol. 123, no. 6, pp. 1237-1247.
ZHANG, Jian - LI, Xiu. The effect of water-mediated catalysis on the intramolecular proton-transfer reactions of the isomers of 5-chlorouracil: a theoretical study. In Acta crystallographica section c-structural chemistry. ISSN 2053-2296, 2019, vol. 75, pp. 554-561.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Molecular Physics. Vol. 110, no. 18 (2012), pp. 2219-2237. - Abingdon : Taylor & Francis Group, 2012 Keywords acetón dipólový moment excitované stavy acetone dipole moment excited states Headings Geogr. 3 53 Language English Country United States of America systematics 53 Public work category ADC No. of Archival Copy 33757 Repercussion category PREZHDO, O.V. - ZUBKOVA, V.V. - OLAN, K. - PREZHDO, V.V. A simple model for prediction of dipole moments of isolated molecules. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1053, pp. 141-149.
BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
HEAD-GORDON, M. Untitled. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 5, p. 605.
FISANOVA, Jana - CERNUSAK, Ivan - KELLOE, Vladimir. Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one link with biological activity. In Journal of molecular modeling. ISSN 1610-2940, 2012, vol. 18, no. 10, pp. 4751-4759.
BUDZÁK, Šimon - MEDVEĎ, Miroslav - MENNUCCI, Benedetta - JACQUEMIN, Denis. Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 30, pp. 5652-5656.
MEDVEĎ, Miroslav - BUDZÁK, Šimon - PLUTA, Tadeusz. Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. In Theoretical chemistry accounts. ISSN 1432-881X, 2015, vol. 134, no. 6, pp. [1-14].
RENGE, Indrek. Solvent induced transformations of n-pi* absorption in formaldehyde, acetaldehyde, and acetone. In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 32, pp. 8599-8610.
SUVITHA, Ambigapathy - VENKATARAMANAN, Natarajan Sathiyamoorthy. DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2015, vol. 14, no. 7, art. no. 1550049.
SHASTRI, Aparna - SINGH, Param Jeet. Vibrational modes in excited Rydberg states of acetone : a computational study. In Journal of quantitative spectroscopy & radiative transfer. ISSN 0022-4073, 2016, vol. 173, pp. 92-105.
BUDZAK, Simon - LAURENT, Adele D. - LAURENCE, Christian - MEDVED, Miroslav - JACQUEMIN, Denis. Solvatochromic shifts in UV-Vis absorption spectra : the challenging case of 4-Nitropyridine N-Oxide. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1919-1929.
HALDAR, Tapas - BAGCHI, Sayan. Electrostatic interactions are key to C=O n-pi* shifts : an experimental proof. In Journal of physical chemistry letters. ISSN 1948-7185, 2016, vol. 7, no. 12, pp. 2270-2275.
NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
LOOS, Pierre-Francois - LIPPARINI, Filippo - BOGGIO-PASQUA, Martial - SCEMAMA, Anthony - JACQUEMIN, Denis. A mountaineering strategy to excited states : highly accurate energies and benchmarks for medium sized molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 3, pp. 1711-1741.
SCHEURER, Maximilian - FRANSSON, Thomas - NORMAN, Patrick - DREUW, Andreas - REHN, Dirk R. Complex excited state polarizabilities in the ADC/ISR framework. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. 1-22.
MA, Junyang - COUDERT, L. H. - BILLARD, F. - BOURNAZEL, M. - LAVOREL, B. - WU, Jian - MAROULIS, G. - HARTMANN, J-M - FAUCHER, O. Echo-assisted impulsive alignment of room-temperature acetone molecules. In Physical review research. ISSN 2643-1564, 2021, vol. 3, no. 2, pp. [1-13].
SHARIPOV, Alexander S. - PELEVKIN, Alexey - LOUKHOVITSKI, Boris. A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. In Chinese physics B. ISSN 1674-1056, 2023, vol. 32, no. 4, pp. 1-12.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title CCSD(T), MP2 and DFT investgations of electron affinities of uracil: microsolvation and the polarized continuum model Author info M. Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%)
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document 16th International workshop on quantum systems in chemistry, Kanazawa 11. - 17. 9. 011. - Kanazawa : Kanazawa University, 2011 Keywords uracil mikrosolvatácia microsolvation Language English Country Japan systematics 54 Public work category AFG No. of Archival Copy 29773 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Theoretical study on properties of the valence excited states of acetone Author info Lukáš F. Pašteka ... [et al.] Author Pašteka Lukáš Felix (25%)
Co-authors Melicherčík Miroslav 1984- (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011. P. [1]. - Paris : WATOC - World Association of Theoretical and Computational Chemists, 2011 ; Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011 Keywords acetón excitované stavy dipólový moment acetone excited states Language English Country Italy systematics 54 Public work category BFA No. of Archival Copy 29772 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Theoretical study on properties of the valence excited states of acetone Author info Lukáš F. Pašteka, Miroslav Melicherčík, Miroslav Urban Author Pašteka Lukáš Felix (34%)
Co-authors Melicherčík Miroslav 1984- (33%)
Urban Miroslav (33%)
Source document JCS Symposium on Theoretical Chemistry 2011 : conference book : May 18 - 20, Liblice, Czech republic. P. [1]. - Liblice : UOCHB AV ČR, 2011 ; JCS Symposium on Theoretical Chemistry 2011 conference Keywords acetón dipólový moment excitované stavy excited states acetone dipole moment Language English Country Czech Republic systematics 544 Public work category BFA No. of Archival Copy 29867 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Solvation effects on uracil Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%)
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Miroslav Urban (25%)
Source document CESTC 2011 : 10th Central European symposium on theoretical chemistry, September 25 - 28, 2011 : book of abstracts. P. 93. - Toruń, 2011 Keywords uracil mikrosolvatácia microsolvation Language English Country Czech Republic systematics 544 Public work category AFG No. of Archival Copy 29866 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Effects of solvation on electron affinities of uracil Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%)
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011. P. [1]. - Paris : WATOC - World Association of Theoretical and Computational Chemists, 2011 ; Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011 Keywords uracil mikrosolvatácia microsolvation Language English Country Italy systematics 544 Public work category BFA No. of Archival Copy 29864 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article