Výsledky vyhľadávania
Názov How do dispersion interactions influence electric properties of weakly bound complexes? Aut.údaje Miroslav Medveď, Šimon Budzák ... [et al.] Autor Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Laurent Adéle D. (25%)
Jacquemin Denis (25%)
Zdroj.dok. CESTC 2014 : Central European symposium on theoretical chemistry : book of abstracts : 21-25 September 2014, Nagybörzsöny, Hungary. S. 53. - Budapešť : Connections 2000 KFT, 2014 ; CESTC 2014 stredoeurópske sympózium Kľúč.slová intermolecular interactions kvantová chémia - quantum chemistry Jazyk dok. angličtina Krajina Maďarsko Systematika 54 URL http://www.cestc2014.conn2000.hu/uploads/CESTC%20Book%20of%20Abstracts_final.pdf Kategória publikačnej činnosti AFG Číslo archívnej kópie 32650 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
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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.
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