Výsledky vyhľadávania
Názov CCSD(T) calculations of stabilities and properties of confined systems Aut.údaje Filip Holka ... [et al.] Autor Holka Filip (20%)
Spoluautori Urban Miroslav (20%)
Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Neogrády Pavel (20%)
Paldus Josef (20%)
Zdroj.dok. International Conference of Computational Methods in Sciences and Engineering ICCMSE 2010 : proceedings of the international conference of computational methods in sciences and engineering. Vol. 1642 (2015), pp. 35-44. - Melville : American Institute of Physics, 2015 ; ICCMSE 2010 International Conference of Computational Methods in Sciences and Engineering Kľúč.slová CCSD(T) CCSD(T) metóda CCSD(T) method elektrónová afinita electron affinities Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 URL http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4906628 Kategória publikačnej činnosti AFC Číslo archívnej kópie 33268 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
nerozpoznaný
Názov Teória chemickej väzby Aut.údaje Miroslav Medveď, Marek Skoršepa, Šimon Budzák; rec. Ivan Černušák, Ondrej Kyseľ, Miroslav Urban Autor Medveď Miroslav 1971- (34%) UMBFP08 - Katedra chémie
Spoluautori Skoršepa Marek 1976- (33%) UMBFP08 - Katedra chémie
Budzák Šimon 1982- (33%) UMBFP08 - Katedra chémie
Ďalší autori Černušák Ivan (Recenzent)
Kyseľ Ondrej 1937- (Recenzent)
Urban Miroslav (Recenzent)
Vyd.údaje Banská Bystrica : Vydavateľstvo Univerzity Mateja Bela - Belianum , 2013. - 235 s. Vydanie 1. vyd. ISBN 978-80-557-0641-2 Kľúč.slová chemické väzby kvantová mechanika - quantum mechanics chémia - chemistry chemical bonds Jazyk dok. slovenčina Krajina Slovenská republika Systematika 54 530.145 Kategória publikačnej činnosti ACB Číslo archívnej kópie 29370 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
kniha
Názov Electron affinities of uracil: microsolvation effects and polarizable continuum model Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%)
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. The Journal of Physical Chemistry A. Vol. 116, no. 9 (2012), pp. 2343-2351. - Washington : The American Chemical Society, 2012 Kľúč.slová elektrónová afinita uracil solvatacia electron affinities solvation Jazyk dok. angličtina Krajina Spojené štáty Systematika 53 Kategória publikačnej činnosti ADC Číslo archívnej kópie 28559 Kategória ohlasu 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.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. Molecular Physics. Vol. 110, no. 18 (2012), pp. 2219-2237. - Abingdon : Taylor & Francis Group, 2012 Kľúč.slová acetón dipólový moment excitované stavy acetone dipole moment excited states Heslá geogr. 3 53 Jazyk dok. angličtina Krajina Spojené štáty Systematika 53 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33757 Kategória ohlasu 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.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika článok
Názov CCSD(T), MP2 and DFT investgations of electron affinities of uracil: microsolvation and the polarized continuum model Aut.údaje M. Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%)
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. 16th International workshop on quantum systems in chemistry, Kanazawa 11. - 17. 9. 011. - Kanazawa : Kanazawa University, 2011 Kľúč.slová uracil mikrosolvatácia microsolvation Jazyk dok. angličtina Krajina Japonsko Systematika 54 Kategória publikačnej činnosti AFG Číslo archívnej kópie 29773 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Theoretical study on properties of the valence excited states of acetone Aut.údaje Lukáš F. Pašteka ... [et al.] Autor Pašteka Lukáš Felix (25%)
Spoluautori Melicherčík Miroslav 1984- (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. 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 Kľúč.slová acetón excitované stavy dipólový moment acetone excited states Jazyk dok. angličtina Krajina Taliansko Systematika 54 Kategória publikačnej činnosti BFA Číslo archívnej kópie 29772 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Theoretical study on properties of the valence excited states of acetone Aut.údaje Lukáš F. Pašteka, Miroslav Melicherčík, Miroslav Urban Autor Pašteka Lukáš Felix (34%)
Spoluautori Melicherčík Miroslav 1984- (33%)
Urban Miroslav (33%)
Zdroj.dok. 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 Kľúč.slová acetón dipólový moment excitované stavy excited states acetone dipole moment Jazyk dok. angličtina Krajina Česká republika Systematika 544 Kategória publikačnej činnosti BFA Číslo archívnej kópie 29867 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Solvation effects on uracil Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%)
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Miroslav Urban (25%)
Zdroj.dok. CESTC 2011 : 10th Central European symposium on theoretical chemistry, September 25 - 28, 2011 : book of abstracts. P. 93. - Toruń, 2011 Kľúč.slová uracil mikrosolvatácia microsolvation Jazyk dok. angličtina Krajina Česká republika Systematika 544 Kategória publikačnej činnosti AFG Číslo archívnej kópie 29866 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Effects of solvation on electron affinities of uracil Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%)
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. 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 Kľúč.slová uracil mikrosolvatácia microsolvation Jazyk dok. angličtina Krajina Taliansko Systematika 544 Kategória publikačnej činnosti BFA Číslo archívnej kópie 29864 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Theoretical study on properties of the valence excited states of acetone Aut.údaje L. F. Pašteka, M. Melicherčík, M. Urban Autor Pašteka Lukáš Felix (34%)
Spoluautori Melicherčík Miroslav 1984- (33%)
Urban Miroslav (33%)
Zdroj.dok. CESTC 2011 : 10th Central European symposium on theoretical chemistry, September 25 - 28, 2011 : book of abstracts. P. 93. - Toruń, 2011 Kľúč.slová acetón excitované stavy acetone excited states Jazyk dok. angličtina Krajina Česká republika Systematika 54 Kategória publikačnej činnosti AFG Číslo archívnej kópie 29868 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok