Výsledky vyhľadávania
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.
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článok
Názov Dipole moment and polarizability of the low-lying excited states of uracil Aut.údaje Tadeusz Pluta ... [et al.] Autor Pluta Tadeusz (25%)
Spoluautori Kolaski Maciej (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Zdroj.dok. Chemical physics letters. Vol. 546 (2012), pp. 24-29. - Amsterdam : Elsevier B.V., 2012 Kľúč.slová uracil dipólový moment polarizovateľnosť excitované stavy dipole moment polarizability excited states Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 23320 Kategória ohlasu ALPARONE, Andrea. Response electric properties of alpha-helix polyglycines : A CAM-B3LYP DFT investigation. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 563, pp. 88-92.
ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98.
ALPARONE, A. Evolution of electric dipole (Hyper)polarizabilities of β-strand polyglycine single chains : an Ab initio and DFT theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 24, pp. 5184-5194.
ALPARONE, Andrea. Static and dynamic electronic (Hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-10.
SUN, Shuai - BROWN, Alex. Simulation of the resonance Raman spectrum for uracil. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 39, pp. 9228-9238.
ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-8.
FRANZ, Jan - GIANTURCO, Franco A. - BACCARELLI, Isabella. Low-energy positron scattering from gas-phase uracil. In European physical journal D. ISSN 1434-6060, 2014, vol. 68, no. 7, art. no. 183, pp. 1-9.
ANDERSON, E. K. - BOADLE, R. A. - MACHACEK, J. R. - CHIARI, L. - MAKOCHEKANWA, C. - BUCKMAN, S. J. - BRUNGER, M. J. - GARCIA, G. - BLANCO, F. - INGOLFSSON, O. - SULLIVAN, J. P. Low energy positron interactions with uracil-total scattering, positronium formation, and differential elastic scattering cross sections. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, pp. [1-9].
GRAF, Nora K. - FRIESE, Daniel H. - WINTER, Nina O. C. - HAETTIG, Christof. Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 24.
HADJI, Djebar - RAHMOUNI, Ali. Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes : a theoretical investigation. In Journal of molecular structure. ISSN 0022-2860, 2016, vol. 1106, pp. 343-351.
MACHACEK, J. R. - BLANCO, F. - GARCIA, G. - BUCKMAN, S. J. - SULLIVAN, J. P. Regularities in positronium formation for atoms and molecules. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2016, vol. 49, no. 6.
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, pp. [1-16].
MA, Yingjin - KNECHT, Stefan - REIHER, Markus. Multiconfigurational effects in theoretical resonance raman spectra. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 4, pp. 384-393.
LARA, A. - RIQUELME, M. - VOHRINGER-MARTINEZ, E. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. In Journal of computational chemistry. ISSN 0192-8651, 2018, vol. 39, no. 22, pp. 1728-1737.
RIQUELME, Maximilian - LARA, Alejandro - MOBLEY, David L. - VERSTRAELEN, Toon - MATAMALA, Adelio R. - VOHRINGER-MARTINEZ, Esteban. Hydration free energies in the FreeSolv database calculated with polarized iterative hirshfeld charges. In Journal of chemical information and modeling. ISSN 1549-9596, 2018, vol. 58, no. 9, pp. 1779-1797.
CHOLUJ, Marta - KOZLOWSKA, Justyna - BARTKOWIAK, Wojciech. Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2018, vol. 118, no. 17.
KURONUMA, Makoto - SATO, Takehito - ARAKI, Yasuyuki - MORI, Tadashi - SAKAMOTO, Seiji - INOUE, Yoshihisa - ITO, Osamu - WADA, Takehiko. Transient circular dichroism measurement of the excited triplet state of pristine hexahelicene in solution at room temperature. In Chemistry letters. ISSN 0366-7022, 2019, vol. 48, no. 4, pp. 357-360.
KOZLOWSKA, Justyna - LIPKOWSKI, Pawel - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech. DFT and spatial confinement : a benchmark study on the structural and electrical properties of hydrogen bonded complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 31, pp. 17253-17273.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
nerozpoznaný
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 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