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Title CCSD(T) calculations of stabilities and properties of confined systems Author info Filip Holka ... [et al.] Author Holka Filip (20%)
Co-authors Urban Miroslav (20%)
Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Neogrády Pavel (20%)
Paldus Josef (20%)
Source document 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 Keywords CCSD(T) CCSD(T) metóda CCSD(T) method elektrónová afinita electron affinities Language English Country United States of America systematics 54 URL http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4906628 Public work category AFC No. of Archival Copy 33268 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 
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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 
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Title Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method Par.title Porovnávacie výpočty niektorých molekulových vlastností O2, CN a niekoľkých ďalších malých radikálov použitím ROHF-CCSD(T) metódy Author info Pavel Neogrády, Miroslav Medveď, Ivan Černušák, Miroslav Urban Co-authors Neogrády Pavel (25%%)
Another authors Medveď Miroslav 1971- (25%%) UMBFP08 - Katedra chémie
Černušák Ivan (Author) (25%%)
Urban Miroslav (Author) (25%%)
Source document Molecular Physics. Vol. 100, no. 5 (2002), pp. 541-560. - Abingdon : Taylor & Francis Group, 2002 Keywords radikály CCSD(T) metóda elektrónová afinita polarizovateľnosť radicals CCSD(T) method electron affinities polarizability Language English systematics 54 Public work category ADC No. of Archival Copy 7012 Repercussion category JIANG, Wanyi - DEYONKER, Nathan J. - WILSON, Angela K. Multireference character for 3d transition-metal-containing molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 2, pp. 460-468.
BALABIN, Roman M. On the relation between basis set convergence and electron correlation : a critical test for modern ab initio quantum chemistry on a "mindless" data set. In Structural chemistry. ISSN 1040-0400, 2011, vol. 22, no. 5, pp. 1047-1051.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in Fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
RADON, Mariusz - BROCLAWIK, Ewa - PIERLOOT, Kristine. DFT and Ab initio study of iron-oxo porphyrins : may they have a low-lying iron(V)-oxo electromer? In Journal of chemical and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 898-908.
DRAINE, B.T. Physics of the interstellar and intergalactic medium. In Physics of interstellar and intergalactic medium. Princeton : Princeton University Press, 2011. ISBN 978-0-691-12213-7, pp. 1-540.
McCARROLL, Ronald. Influence of internal rotation on exothermic reactions between neutral molecules at low temperatures. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14845-14850.
LORIOT, V. - HERTZ, E. - FAUCHER, O. - LAVOREL, B. Measurement of high order Kerr refractive index of major air components. In Optics express. ISSN 1094-4087, 2009, vol. 17, no. 16, pp. 13429-13434.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
JANA, Debasis - DATTA, Dipayan - MUKHERJEE, Debashis. A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals. In Chemical physics. ISSN 0301-0104, 2006, vol. 329, no. 1-3, pp. 290-306.
SHUĽGA, Yu. M. - MARTYNENKO, V.M. - SHESTAKOV, A.F. et al. Doping of fullerite with molecular oxygen at low temperature and pressure. In Russian chemical bulletin. ISSN 1066-5285, 2006, vol. 55, no. 4, pp. 687-696.
BIELSA, F. - BATTESTI, R. - ROBILLIARD, C. et al. Kerr effect of molecular oxygen at lambda=1064 nm. In European physical journal D. ISSN 1434-6060, 2005, vol. 36, no. 3, pp. 261-269.
THOGERSEN, L. - OLSEN, J. A coupled cluster and full configuration interaction study of CN and CN-. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 393, no. 1-3, pp. 36-43.
FISER, J. - BOUBLIK, T. - POLAK, R. Combining rule for interaction energies of the (CO)(2), (N-2)(2) and CO-N-2 complexes. In Molecular physics. ISSN 0026-8976, 2003, vol. 101, no. 23-24, pp. 3409-3418.
ERVIN, K.M. - ANUSIEWICZ, W. - SKURSKI, P. et al. The only stable state of O-2(-) is the X (2)Pi(g) ground state and it (still!) has an adiabatic electron detachment energy of 0.45 eV. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 41, pp. 8521-8529.
CHEN, E.S. - CHEN, E.C.M. Semiempirical characterization of homonuclear diatomic ions: 6. Group VI and VII anions. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 1, pp. 169-177.
JEZIORSKA, M. - BUKOWSKI, R. - CENCEK, W. et al. On the performance of bond functions and basis set extrapolation techniques in high-accuracy calculations of interatomic potentials : a helium dimer study. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 463-488.
POLAK, R. - FISER, J. The rovibrational dependence of the N-14 nuclear quadrupole coupling constants in the X-2 Sigma(+) and B-2 Sigma(+) states of CN from the multireference CI approach. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 509-528.
ZAHRADNIK, R. - SROUBKOVA, L. Estimates of quantum chemical molecular characteristics for complete basis sets. In Israel journal of chemistry. ISSN 0021-2148, 2003, vol. 43, no. 3-4, pp. 243-265.
BROOKE, James S.A. - RAM, Ram S. - WESTERN, Colin M. et al. Einstein a coefficients and oscillator strenghts for the A(2)Pi-X-2 Sigma(+) (RED) And B-2 Sigma(+)-X-2 Sigma(+) (Violet) systems and rovibrational transitions in the X-2 Sigma(+) state of CN. In Astrophysical journal supplement series. ISSN 0067-0049, 2014, vol. 210, no. 2, article no. 23.
PASCHOAL, Diego - COSTA, Marcello F. - JUNQUEIRA, Georgia M.A. et al. Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules. In Atomic and molecular nonlinear optics: theory, experiment and computation : a homage to the pioneering work of Stanislaw Kielich (1925-1993). Amsterdam : IOS Press, 2011. ISBN 978-1-60750-742-0, pp. 129-146.
TARAZKAR, Maryam - ROMANOV, Dmitri A. - LEVIS, Robert J. Theoretical study of second-order hyperpolarizability for nitrogen radical cation. In Journal of physics B - Atomic molecular and optical physics. ISSN 0953-4075, 2015, vol. 48, no. 9, article no. 094019.
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