Výsledky vyhľadávania
Názov Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions Aut.údaje Pavel Mach ... [et al.] Autor Mach Pavel (20%)
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Zdroj.dok. Journal of Molecular Modeling. Vol. 20, no. 6 (2014), pp. [1-15]. - Heidelberg : Springer-Verlag, 2014 Kľúč.slová DFT metóda komplexy s prenosom náboja excitované stavy ionizačné potenciály DFT method excited states ionization potentials thioamides Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 30532 Kategória ohlasu KOLESNIKOVA, Tatiana S. - CHERNOV'YANTS, Margarita S. - KLETSKII, Mikhail E. - BUROV, Oleg N. - BONDARENKO, Gennady I. - KNYAZEV, Pavel A. Charge transfer complexes formed by heterocyclic thioamides and tetracyanoethylene : experimental and theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2017, vol. 121, no. 37, pp. 7000-7008.
DU, Likai - GENG, Cuihuan - ZHANG, Dongju - LAN, Zhenggang - LIU, Chengbu. Atomic resolution insights into the structural aggregations and optical properties of neat imidazolium-based ionic liquids. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 27, pp. 6721-6729.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
nerozpoznaný
Názov Relativistic effects in atomic and molecular properties Súbež.n. Relativistické efekty v atómových a molekulových vlastnostiach Aut.údaje Miroslav Iliaš, Vladimir Kelloe, Miroslav Urban Autor Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Spoluautori Kelloe Vladimir (30%)
Urban Miroslav (30%)
Zdroj.dok. Acta Physica Slovaca. Vol. 60, no. 3 (2010), pp. 259-391. - Bratislava : Slovak Academy of Sciences, 2010 Kľúč.slová electron correlation change of picture ionization potentials electron affinities dipole moments and polarizabilities nuclear quadrupole moments multiple bonds intermolecular interactions Jazyk dok. angličtina Krajina Slovenská republika Systematika 544.112 Anotácia Prehľad základných princípov a metód relativistickej kvantovej chémie. We present an overview of basic principles and methods of the relativistic quantum chemistry. Practical aspects of different methods will be discussed stressing their capability of providing accurate predictions of molecular properties, particularly in species containing a heavy metal element. We will present a series of examples showing the importance of relativistic effects in a variety of molecular properties including electron affinities, ionization potentials, reaction and dissociation energies, electric, spectroscopic and other properties. It is possible to recognize a link between these properties and behaviour of materials in some cases. URL Link na plný text Kategória publikačnej činnosti ABB Číslo archívnej kópie 16914 Kategória ohlasu WANG, Dongqi - VAN GUNSTEREN, Wilfred F. - CHAI, Zhifang. Recent advances in computational actinoid chemistry. In Chemical society reviews. ISSN 0306-0012, 2012, vol. 41, no. 17, pp. 5836-5865.
NAKAJIMA, Takahito - HIRAO, Kimihiko. The Douglas-Kroll-Hess approach. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 385-402.
NAKATA, Ayako - TSUNEDA, Takao - HIRAO, Kimihiko. Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 22, article no. 224106.
MECIAROVA, Katarina - SULKA, Martin - CANNEAUX, Sebastien et al. A theoretical study of the kinetics of the forward and reverse reactions HI + CH3 = I + CH4. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 149-154.
CUKOVICOVA, Martina - FEDERIC, Jozef - CERNUSAK, Ivan. Alkali Metal Borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 Calculations. In International journal of quantum chemistry. ISSN 0020-7608, 2011, vol. 111, no. 13, pp. 3438-3451.
GRANATIER, Jaroslav - LAZAR, Petr - OTYEPKA, Michal - HOBZA, Pavel. The nature of the binding of Au, Ag, and Pd to benzene, coronene, and graphene : from benchmark CCSD(T) calculations to plane-wave DFT calculations. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 11, pp. 3743-3755.
KARLICKY, Frantisek - OTYEPKA, Michal. First step in the reaction of zerovalent iron with water. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 9, pp. 2876-2885.
PAHL, Elke - FIGGEN, Detlev - BORSCHEVSKY, Anastasia et al. Accurate potential energy curves for the group 12 dimers Zn-2, Cd-2, and Hg-2. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 651-656.
LOUIS, Florent - CERNUSAK, Ivan - CANNEAUX, Sebastien - MECIAROVA, Katarina. Atmospheric reactivity of CH3I and CH2I2 with OH radicals : a comparative study of the H- versus I-abstraction. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 965, no. 2-3, pp. 275-284.
PERSHINA, V. Relativistic electronic structure studies on the heaviest elements. In Radiochimica acta. ISSN 0033-8230, 2011, vol. 99, no. 7-8, pp. 459-476.
BELPASSI, Leonardo - STORCHI, Loriano - QUINEY, Harry M. - TARANTELLI, Francesco. Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 27, pp. 12368-12394.
PONEC, Robert - BUCINSKY, Lukas - GATTI, Carlo. Relativistic effects on metal-metal bonding : comparison of the performance of ECP and scalar DKH description on the picture of metal-metal bonding in Re2Cl82-. In Journal of chemical theory and computation. ISSN 1549-9618, 2010, vol. 6, no. 10, pp. 3113-3121.
SUDOLSKA, Maria - LOUIS, Florent - CERNUSAK, Ivan. Reactivity of CHI3 with OH radicals : X-Abstraction reaction pathways (X = H, I), atmospheric chemistry, and nuclear safety. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 40, pp. 9512-9520.
KARLICKY, Frantisek - OTYEPKA, Michal. Challenges in the theoretical description of nanoparticle reactivity : nano zero-valent iron. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 15, pp. 987-992.
AUTSCHBACH, Jochen. Relativistic calculations of magnetic resonance parameters : background and some recent developments. In Philosophical transactions of the Royal society A : matematical physical and engineering sciences. ISSN 1364-503X, 2014, vol. 372, no. 2011, article no. 20120489.
LODI, Lorenzo - POLYANSKY, Oleg L. - TENNYSON, Jonathan et al. QED correction for H-3(+). In Physical review A. ISSN 1050-2947, 2014, vol. 89, no. 3, article no. 032505.
LAZAR, Petr - GRANATIER, Jaroslav - KLIMES, Jiri et al. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20818-20827.
DEY, Gangotri - ELLIOTT, Simon D. Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine. In RSC advances. ISSN 2046-2069, 2014, vol. 4, no. 65, pp. 34448-34453.
SULKA, Martin - SULKOVA, Katarina - LOUIS, Florent et al. A theoretical study of the X-abstraction reactions (X = H, Br, or I) from CH2IBr by OH radicals : implications for atmospheric chemistry. In Zeitschrift fur physikalische chemie : international journal of research in chemistry & chemical physics. ISSN 0942-9352, 2013, vol. 227, no. 9-11, pp. 1337-1359.
SULKOVA, K. - FEDERIC, J. - LOUIS, F. et al. Thermochemistry of small iodine species. In Physica scripta. ISSN 0031-8949, 2013, vol. 88, no. 5, article no. 058304.
JASZUNSKI, Michal - OLEJNICZAK, Malgorzata. NMR shielding constants in SeH2 and TeH2. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 9-11, pp. 1355-1363.
GRANATIER, Jaroslav - DUBECKY, Matus - LAZAR, Petr et al. Spin-crossing in an organometallic Pt-Benzene complex. In Journal of chemical theory and computation. ISSN 1549-9618, 2013, vol. 9, no. 3, pp. 1461-1468.
TUERLER, Andreas - PERSHINA, Valeria. Advances in the production and chemistry of the heaviest elements. In Chemical reviews. ISSN 0009-2665, 2013, vol. 113, no. 2, pp. 1237-1312.
SULKOVA, Katarina - SULKA, Martin - LOUIS, Florent - NEOGRADY, Pavel. Atmospheric reactivity of CH2ICI with OH radicals : high-level OVOS CCSD(T) calculations for the x-abstraction pathways (X = H, Cl, or I). In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 4, pp. 771-782.
SCHWERDTFEGER, Peter - FRENKING, G - SHAIK, S. Relativity and chemical bonding. In Chemical bond : fundamental aspects of chemical bonding. Weinheim : Wiley, 2014. ISBN 978-3-527-66469-6, pp. 383-404.
DUBECKY, Matus. Quantum Monte Carlo for noncovalen interactions : a tutorial review. In Acta physica Slovaca. ISSN 0323-0465, 2014, vol. 64, no. 5, pp. 501-575.
PYKAL, Martin - JURECKA, Petr - KARLICKY, Frantisek - OTYEPKA, Michal. Modelling of graphene functionalization. In Physical chemistry - Chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 9, pp. 6351-6372.
SCHWERDTFEGER, Peter - PASTEKA, Lukas F. - PUNNETT, Andrew - BOWMAN, Patrick O. Relativistic and quantum electrodynamic effects in superheavy elements. In Nuclear physics A. ISSN 0375-9474, 2015, vol. 944, pp. 551-577.
PERSHINA, V. Electronic structure and properties of superheavy elements. In Nuclear physics A. ISSN 0375-9474, 2015, vol. 944, pp. 578-613.
IVANOV, A. S. - ZHANG, X. - WANG, H. - BOLDYREV, A. I. - GANTEFOER, G. - BOWEN, K. H. - CERNUSAK, I. Anion photoelectron spectroscopy and CASSCF/CASPT2/RASSI study of La-n(-) (n=1, 3-7). In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 46, pp. 11293-11303.
THEILACKER, Kolja - SCHLEGEL, H. Bernhard - KAUPP, Martin - SCHWERDTFEGER, Peter. Relativistic and solvation effects on the stability of gold(III) halides in aqueous solution. In Inorganic chemistry. ISSN 0020-1669, 2015, vol. 54, no. 20, pp. 9869-9875.
BUCINSKY, Lukas - JAYATILAKA, Dylan - GRABOWSKY, Simon. Importance of relativistic effects and electron correlation in structure factors and electron density of diphenyl mercury and triphenyl bismuth. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 33, pp. 6650-6669.
DUBECKY, Matus - MITAS, Lubos - JURECKA, Petr. Noncovalent interactions by quantum Monte Carlo. In Chemical reviews. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5188-5215.
BARYSZ, Maria. Potential energy curves in the CASSCF/CASPT2 and FS-MR-CC methods : the role of relativistic effects. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1614-1626.
PYKAL, Martin - JURECKA, Petr - KARLICKY, Frantisek - OTYEPKA, Michal. Modelling of graphene functionalization. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 9, pp. 6351-6372.
FAUCHER, Alexandra - WASYLISHEN, Roderick E. Obtaining gas phase NMR parameters from molecular beam and High-resolution microwave spectroscopy. In Gas phase NMR. ISSN 2044-253X, 2016, no. 6, pp. 52-94.
REPISKY, Michal - KOMOROVSKY, Stanislav - BAST, Radovan - RUUD, Kenneth. Relativistic calculations of nuclear magnetic resonance parameters. In Gas phase NMR. ISSN 2044-253X, 2016, no. 6, pp. 267-303.
RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In Russian chemical reviews. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects Súbež.n. Ionizačné potenciály Zn, Cd, Hg a dipólové polarizovateľnosti Zn+, Cd+, Hg+: korelačné a relativistické efekty Aut.údaje Miroslav Iliaš, Pavel Neogrády Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Neogrády Pavel (50%)
Zdroj.dok. Chemical physics letters. Vol. 309, no. 5-6 (1999), pp. 441-449. - Amsterdam : Elsevier B.V., 1999 Kľúč.slová ionization potentials dipole moments and polarizabilities Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia The ionization potentials (IPs) of the group IIB metals and the electric dipole polarizabilities of their positively charged ions were calculated using the relativistic one-component spin averaged Douglas–Kroll (DK) no pair approximation combined with the CCSD(T) treatment of the electron correlation. Ionization potentials 9.393 (9.394) eV for Zn and 8.941 (8.993) eV for Cd agree with experimental values (in parentheses) excellently and the IP for Hg, 10.362 (10.437) eV agrees with experiment reasonably well. The three factors that can affect the accuracy, i.e. basis set effects, electron correlation and relativistic effects, were carefully examined Kategória publikačnej činnosti ADC Číslo archívnej kópie 22499 Kategória ohlasu SIMMONS, M. - SAFRONOVA, U. I. - SAFRONOVA, M. S. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Hg+. In Physical review A. ISSN 1050-2947, 2011, vol. 84, no. 5, article no. 052510.
MITROY, J. - SAFRONOVA, M. S. - CLARK, Charles W. Theory and applications of atomic and ionic polarizabilities. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2010, vol. 43, no. 20, article no. 202001.
THAKKAR, Ajit J. - MCCARTHY, Shane P. Toward improved density functionals for the correlation energy. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 13, article no. 134109.
URBAN, M. - KELLO - SABIN - BRANDAS, E. Some trends in relativistic and electron correlation effects in electric properties of small molecules. In Advances in quantum chemistry. San Diego : Elsevier academic press, 2005. ISBN 0-12-034850-0, pp. 249-269.
BELLERT, D. - BRECKENRIDGE, W. H. Bonding in ground-state and excited-state A(+)center dot Rg van der Waals ions (A = atom, Rg = rare-gas atom) : a model-potential analysis. In Chemical reviews. ISSN 0009-2665, 2002, vol. 102, no. 5, pp. 1595-1622.
BURNS, K. L. - BELLERT, D. - LEUNG, A. W. K. - BRECKENRIDGE, W. H. M+/Rg bonding : the effects of M+ permanent quadrupole moments (M+= atomic metal ion; Rg=rare gas atom). In Journal of chemical physics. ISSN 0021-9606, 2001, vol. 114, no. 18, pp. 7877-7885.
BURNS, K. L. - BELLERT, D. - LEUNG, A. W. K. - BRECKENRIDGE, W. H. The effects of dispersive C-n/R-n-attraction on M+/Rg bonding (M+ = atomic metal ion, Rg = rare gas atom). In Journal of chemical physics. ISSN 0021-9606, 2001, vol. 114, no. 7, pp. 2996-3002.
MEDVED, M. - FOWLER, P. W. - HUTSON, J. M. Anisotropic dipole polarizabilities and quadrupole moments of open-shell atoms and ions : O, F, S, Cl, Se, Br and isoelectronic systems. In Molecular physics. ISSN 0026-8976, 2000, vol. 98, no. 7, pp. 453-463.
KOCH, Volker - ANDRAE, Dirk. Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. In European physical journal D. ISSN 1434-6060, 2013, vol. 67, no. 7, article no. 139.
KUTSENKO, A. S. - MACADAM, K. B. - DYUBKO, S. F. - POGREBNYAK, N. L. Millimeter-wave spectroscopy of Zn I in D-1(2), F-1(3) and (1)G(4) Rydberg states. In Journal of physics B-atomic molecular and optical physics. ISSN 0953-4075, 2015, vol. 48, no. 24, article no. 245005.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný