Výsledky vyhľadávania
Názov Tuning the NLO properties of polymethineimine chains by chemical substitution Aut.údaje Miroslav Medveď, Denis Jacquemin Autor Medveď Miroslav 1971- (60%) UMBFP08 - Katedra chémie
Spoluautori Jacquemin Denis (40%)
Zdroj.dok. Chemical Physics. Vol. 415 (2013), pp. 196-206. - Amsterdam : Elsevier B.V., 2013 Kľúč.slová nonlinear optical properties polymethineimine derivatives electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 51 Kategória publikačnej činnosti ADC Číslo archívnej kópie 26476 Kategória ohlasu ALPARONE, Andrea. Second harmonic generation and electro-optical Pockels effect of 1-and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers : a Hartree-Fock and Coulomb-attenuating density functional theory investigation. In Journal of chemical sciences. ISSN 0974-3626, 2014, vol. 126, no. 3, pp. 701-710.
BURES, Filip. Fundamental aspects of property tuning in push-pull molecules. In RSC advances. ISSN 2046-2069, 2014, vol. 4, no. 102, pp. 58826-58851.
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.
LI, Fengyun - SHI, Weilin - ZHOU, Dong - LIU, Ruliang - XIA, Yue - LI, Baohua - CHEN, Baohua - CAI, Qiang. Synthesis and characterization of a cyclic polyacetonitril oligomer and its application on solid polymer electrolyte. In International journal of electrochemical science. ISSN 1452-3981, 2015, vol. 10, no. 7, pp. 5561-5575.
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Názov Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals Aut.údaje Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Zdroj.dok. Chemical physics letters. Vol. 515, no. 1-3 (2011), pp. 78-84. - Amsterdam : Elsevier B.V., 2011 Kľúč.slová nelineárne optické vlastnosti oligoméry elektrónová delokalizácia asymetria monomérnej jednotky elektrónová korelácia nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 535 Kategória publikačnej činnosti ADC Číslo archívnej kópie 19744 Kategória ohlasu BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
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.
TOY, Mehmet - TANAK, Hasan. DFT quantum chemical studies on 1-[N-(2-pyridyl)aminomethylidene]-2(1H)-napphtalenone. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 4, pp. 745-762.
ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98.
BULIK, I.W. - ZALEŚNY, R. - BARTKOWIAK, W. et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
ALPARONE, Andrea. 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.
TANAK, Hasan - TOY, Mehmet. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II). In Spectrochimica acta part A-molecular and biomolecular sperctroscopy. ISSN 1386-1425, 2013, vol. 115, pp. 145-153.
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.
TANAK, Hasan - AGAR, Aysen Alaman - BUYUKGUNGOR, Orhan. Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1048, pp. 41-50.
ALPARONE, Andrea. Second harmonic generation and electro-optical Pockels effect of 1-and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree-Fock and Coulomb-attenuating density functional theory investigation. In Journal of chemical sciences. ISSN 0974-3626, 2014, vol. 126, no. 3, pp. 701-710.
VARGAS, Jorge - SPRINGBORG, Michael - KIRTMAN, Bernard. Electronic responses of long chains to electrostatic fields : Hartree-Fock vs. density-functional theory: A model study. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 5, art. no. 054117.
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.
TANAK, Hasan. Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 11, pp. 1553-1565.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-7.
ALPARONE, Andrea. Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-9.
LICARI, Giuseppe - BREVET, Pierre-Francois - VAUTHEY, Eric. Fluorescent DNA probes at liquid/liquid interfaces studied by surface second harmonic generation. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 4, pp. 2981-2992.
TSIPIS, Athanassios C. Interaction of elemental mercury with a diverse series of pi-organic substrates probed by computational methods : is mercury fixation possible? In ACS earth and space chemistry. ISSN 2472-3452, 2018, vol. 2, no. 5, special no., pp. 451-+.
KODIKARA, Mahesh S. - STRANGER, Robert - HUMPHREY, Mark G. Computational studies of the nonlinear optical properties of organometallic complexes. In Coordination chemistry reviews. ISSN 0010-8545, 2018, vol. 375, special no., pp. 389-409.
BULATOV, V. Yu - SMIRNOV, M. B. - SUKHOMLINOV, S. V. Modelling of dielectric properties of non-linear optic materials based on linear molecules. In Journal of physics : conference series : 21st Russian youth conference on physics of semiconductors and nanostructures, opto- and nanoelectronics (RYCPS 2019), St. Petersburg, 25th-29th November 2019. ISSN 1742-6588, 2020, vol. 1482, no. 1, pp. 1-5.
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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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Názov High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers Aut.údaje Miroslav Medveď, Šimon Budzák, Ivan Černušák Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Černušák Ivan (30%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 961, no. 1-3 (2010), pp. 66-72. - Amsterdam : Elsevier B.V., 2010 Kľúč.slová nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 18024 Kategória ohlasu SI, Yanling - YANG, Guochun. Computational study of chiral molecules with high intrinsic hyperpolarizabilities. In Molecular physics. ISSN 0026-8976, 2012, vol. 110, no. 6, pp. 333-341.
QIN, Chunsheng - SI, Yanling - YANG, Guochun - SU, Zhongmin. Quantum chemical study of structures, electronic spectrum, and nonlinear optical properties of polynuclear lithium compounds. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 966, no. 1-3, pp. 14-19.
LIU, Yan - YANG, Guochun - SUN, Shiling et al. Theoretical study on the second-order nonlinear optical properties of C,B-subtituted carborane conjugated derivatives. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 5, pp. 1121-1133.
BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
BULIK, I.W. - ZALEŚNY, R. - BARTKOWIAK, W. et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
GHIASI, Reza - GHOLIPOUR, Forough. Borazine-based conjugated derivatives : structural, electronic, and optical properties. In Russian journal of physical chemistry A. ISSN 0036-0244, 2014, vol. 88, no. 6, pp. 984-994.
GHIASI, Reza - AKBARI, Sara. A density functional theory study on structrue and properties of benzene and borazine-based chromophores. In Journal of the Chilean chemical society. ISSN 0717-9707, 2014, vol. 59, no. 4, pp. 2666-2673.
ZOUAOUI-RABAH, M. - SEKKAL-RAHAL, M. - DJILANI-KOBIBI, F. - ELHORRI, A. M. - SPRINGBORG, M. Performance of hybrid DFT compared to MP2 methods in calculating nonlinear optical properties of divinylpyrene derivative molecules. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 44, pp. 8843-8852.
MISHUROV, D. - VORONKIN, A. - ROSHAL, A. Hydroxyflavone-containing polymers : theoretical prediction of spectral and nonlinear optical properties. In Functional materials. ISSN 1027-5495, 2019, vol. 26, no. 1, pp. 164-173.
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Názov Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne Súbež.n. Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Jacquemin Denis (20%)
Perpéte Eric A. (10%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 901, no. 1-3 (2009), pp. 194-201. - Amsterdam : Elsevier B.V., 2009 Kľúč.slová nonlinear optical properties copolymerization electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia The enhancement of the static electronic second-order NLO properties of the linear boron-nitrogen chains by copolymerization with polyyne that is related mainly to the changes in the bond length alternation (BLA) parameter has been investigated at the HF and MP2 levels using the 6-311G(d,p) and 6-311+G(d,p) basis sets. The non-zero BLA parameter combined with ununiform electron distribution along the chain yealds a unit cell asymmetry necessary for large second-order NLO responses. Alternance of the single and triple bonds brings an efficient electron delocalization resulting in large polymeric electronic dipole polarizability (186 +- 1 a.u. per unit cell). The unit cell asymmetry and large delocalization lead to sizeable longitudinal first hyperpolarizability (5850 +- 100 a.u. per unit cell) Kategória publikačnej činnosti ADC Číslo archívnej kópie 11628 Kategória ohlasu ARAKAWA, Yuki - KANG, Sungmin - NAKAJIMA, Shunpei et al. Diphenyltriacetylenes : novel nematic liquid crystal materials and analysis of their nematic phase-transition and birefringence behaviours. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 48, pp. 8094-8102.
CHAMPAGNE, Benoit. X Polarizabilities and hyperpolarizabilities. In Chemical modelling : applications and theory. Cambridge : Royal society of chemistry, 2010. Vol. 7. ISBN 978-1-84755-075-0, pp. 43-88.
BULATOV, V. Yu - SMIRNOV, M. B. - SUKHOMLINOV, S. V. Modelling of dielectric properties of non-linear optic materials based on linear molecules. In Journal of physics : conference series : 21st Russian youth conference on physics of semiconductors and nanostructures, opto- and nanoelectronics (RYCPS 2019), St. Petersburg, 25th-29th November 2019. ISSN 1742-6588, 2020, vol. 1482, no. 1, pp. 1-5.
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Názov Numerické a štatistické metódy v astronómii Aut.údaje Ladislav Kulčár, Teodor Pintér Autor Kulčár Ladislav 1953- (50%) UMBEF09 - Inštitút manažérskych systémov (detašované pracovisko Poprad)
Spoluautori Pintér Teodor (50%)
Vyd.údaje Hurbanovo : Slovenská ústredná hvezdáreň , 2006. - 225 s. Vydanie [1.] vyd. ISBN 80-85221-54-3 Kľúč.slová popisná štatistika - deskriptívna štatistika - descriptive statistics astronómia - astronomy regresia - regression pravdepodobnosť - probability korelácie výberové skúmanie - sample survey - survey sampling electron correlation Jazyk dok. slovenčina Krajina Slovenská republika Systematika 52 Kategória publikačnej činnosti BAB Číslo archívnej kópie 7995 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
kniha
Názov Linear phosphorus-boron chains Podnázov model system with huge electronic first hyperpolarizability Aut.údaje Denis Jacquemin ... [et al.] Autor Jacquemin Denis
Spoluautori Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Perpéte Eric A.
Zdroj.dok. International Journal of Quantum Chemistry. Vol. 103, no. 2 (2005), pp. 226-234. - Hoboken : Wiley-Blackwell, 2005 Kľúč.slová (hyper)polarizability electron correlation phosphorus boron Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 1482 Kategória ohlasu STAUBITZ, Anne - ROBERTSON, Alasdair P. M. - SLOAN, Matthew E. - MANNERS, Ian. Amine- and phosphine-borane adducts : new interest in old molecules. In Chemical reviews. ISSN 0009-2665, 2010, vol. 110, no. 7, pp. 4023-4078.
PANDEY, Souvik - LOENNECKE, Peter - HEY-HAWKINS, Evamarie. Cross-dehydrocoupling : a novel synthetic route to P-B-P-B chains. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 16, pp. 8242-8249.
POPOV, Ivan A. - AVERKIEV, Boris B. - STARIKOVA, Alyona A. et al. Assessing the viability of extended nonmetal atom chains in MnF4n+2 (M = S and Se). In Angewandte chemie : international edition. ISSN 1433-7851, 2015, vol. 54, no. 5, pp. 1476-1480.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF Súbež.n. Porovnávacia štúdia elektrónovo-korelačných a relativistických efektov v CuF, AgF a AuF Aut.údaje Miroslav Iliaš, Peter Furdík, Miroslav Urban Autor Iliaš Miroslav 1975- (60%) UMBFP08 - Katedra chémie
Spoluautori Furdík Peter (20%)
Urban Miroslav (20%)
Zdroj.dok. The Journal of Physical Chemistry A. Vol. 102, no. 27 (1998), pp. 5263-5268. - Washington : The American Chemical Society, 1998 Kľúč.slová electron correlation relativistic effects CuF AgF AuF Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Spectroscopic and electric properties of the series of diatomic molecules FCu, FAg, and FAu are calculated using the coupled cluster CCSD(T) method and considering relativistic effects by the no-pair one-component Douglas−Kroll−Hess approximation. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22482 Kategória ohlasu WANG, Xuefeng - ANDREWS, Lester - WILLMANN, Knut et al. Investigation of gold fluorides and nable gas complexes by matrix-isolation spectroscopy and quantum-chemical calculations. In Angewandte chemie-international edition. ISSN 1433-7851, 2012, vol. 51, no. 42, pp. 10628-10632.
LI, Zhongjun - ZHANG, Jing - MENG, Damin - YU, Yuanqin. Electronic structure and bonding characters of the two lowest states of copper, silver, and gold monocarbides. In Computational and theoretical and theoretical chemistry. ISSN 2210-271X, 2011, vol. 966, no. 1-3, pp. 97-104.
ALIPOUR, Mojtaba - MOHAJERI, Afshan. On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides. In Molecular physics. ISSN 0026-8976, 2011, vol. 109, no. 11, pp. 1439-1452.
BUTLER, Elissa K. - KNURR, Benjamin J. - MANKE, Kara J. et al. Excited electronic states of AuF. In Journal of physical chemistry A. ISSN 1089-5639, 2010, vol. 114, no. 14, pp. 4831-4834.
WANG, Fang - STEIMLE, Timothy C. Hyperfine interaction and Stark effect in the b (3)Pi-X (1)Sigma(+)(0,0) band of copper monofluoride, CuF. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 5, article no. 054301.
KRAKA, Elfi - FILATOV, Michael - CREMER, Dieter. Comparison of gold bonding with mercury bonding. In Croatica chemica acta. ISSN 0011-1643, 2009, vol. 82, no. 1, pp. 233-243.
ROITHOVA, Jana - SCHROEDER, Dedef. Theory meets experiment : gas-phase chemistry of coinage metals. In Coordination chemistry reviews. ISSN 0010-8545, 2009, vol. 253, no. 5-6, pp. 666-677.
KOUKOUNAS, Constantine - MAVRIDIS, Aristides. Ab initio study of the diatomic fluorides FeF, CoF, NiF, and CuF. In Journal of physical chemistry A. ISSN 1089-5639, 2008, vol. 112, no. 44, pp. 11235-11250.
FERRAO, Luiz Fernando A. - ROBERTO-NETO, Orlando - MACHADO, Francisco B. C. Electronic structure of CuXy (X = B, C, N, O, F; y=0,+1,-1). In International journal of quantum chemistry. ISSN 0020-7608, 2008, vol. 108, no. 13, pp. 2512-2522.
WILLIAMS, T. Gavin - WILSON, Angela K. Importance of the quality of metal and ligand basis sets in transition metal species. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 5, article no. 054108.
BELPASSI, Leonardo - INFANTE, Ivan - TARANTELLI, Francesco - VISSCHER, Lucas. The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods. In Journal of the American chemical society. ISSN 0002-7863, 2008, vol. 130, no. 3, pp. 1048-1060.
DAVID, Jorge - RESTREPO, Albeiro. Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series. In Physical review A. ISSN 1050-2947, 2007, vol. 76, no. 5, article no. 052511.
CHENG, L. - WANG, M. Y. - WU, Z. J. - SU, Z. M. Electronic structures and chemical bonding in 4d transition metal monohalides. In Journal of computational chemistry. ISSN 0192-8651, 2007, vol. 28, no. 13, pp. 2190-2202.
RAMIREZ-SOLIS, A. The spectroscopy of copper and silver monohalides : what modern quantum chemistry can and cannot do. In Theoretical chemistry accounts. ISSN 1432-881X, 2006, vol. 116, no. 4-5, pp. 641-654.
MULLER-ROSING, H. C. - SCHULZ, A. - HARGITTAI, M. Structure and bonding in silver halides. A quantum chemical study of the monomers : Ag2X, AgX, AgX2, and AgX3 (X = F, Cl, Br, I). In Journal of the American chemical society. ISSN 0002-7863, 2005, vol. 127, no. 22, pp. 8133-8145.
MAZEJ, Z. - BENKIC, P. Copper(I) hexafluoroantimonate an example of a compound with Cu-I in a solely fluorine environment. In Journal of fluorine chemistry. ISSN 0022-1139, 2005, vol. 126, no. 5, pp. 803-808.
SCHRODER, D. - Van WULLEN, C. - SCHWARZ, H. - KLAPOTKE, T. M. Stability of gaseous thallium monofluoride as TIF0, TIF+, and TIF2+. In Angewandte chemie-international edition. ISSN 1433-7851, 2005, vol. 44, no. 27, pp. 4254-4456.
PYYKKO, P. Theoretical chemistry of gold. In Angewandte chemie-international edition. ISSN 1433-7851, 2004, vol. 43, no. 34, pp. 4412-4456.
ZHANG, X. P. - GUO - WANG, T. T. et al. Laser spectroscopy of jet-cooled CuF in visible region. In Chinese physics. ISSN 1009-1963, 2003, vol. 12, no. 8, pp. 851-855.
OKABAYASHI, T. - YAMAZAKI, E. - TSUKAMOTO, K. - TANIMOTO, M. Millimeter- and submillimeter-wave spectra of AuCl and AuBr in the X-1 Sigma(+) electronic ground states. In Journal of molecular spectroscopy. ISSN 0022-2852, 2003, vol. 220, no. 2, pp. 155-161.
HARGITTAI, M. - SCHWERDTFEGER, P. - REFFY, B. - BROWN, R. The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations. In Chemistry-A European journal. ISSN 0947-6539, 2003, vol. 9, no. 1, pp. 327-333.
OKABAYASHI, T. - NAKAOKA, Y. - YAMAZAKI, E. - TANIMOTO, M. Millimeter- and submillimeter-wave spectroscopy of AuF in the ground X-1 Sigma(+) state. In Chemical physics letters. ISSN 0009-2614, 2002, vol. 366, no. 3-4, pp. 406-411.
GUICHEMERRE, M. - CHAMBAUD, G. - STOLL, H. Electronic structure and spectroscopy of monohalides of metals of group I-B. In Chemical physics. ISSN 0301-0104, 2002, vol. 280, no. 1-2, pp. 71-102.
BROWN - SCHWERDTFEGER, P. - SCHRODER, D. - SCHWARZ, H. Experimental and theoretical studies of diatomic gold halides. In Journal of the American society for mass spectrometry. ISSN 1044-0305, 2002, vol. 13, no. 5, pp. 485-492.
SCHULZ, A. - HARGITTAI, M. Structural variations and bonding in gold halides : a quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I). In Chemistry : a European journal. ISSN 0947-6539, 2001, vol. 7, no. 17, pp. 3657-3670.
OKABAYASHI, T. - YAMAZAKI, E. - HONDA, T. - TANIMOTO, M. Millimeter- and submillimeter-wave spectra of CuF and AgF in the X-1 Sigma+ electronic ground states. In Journal of molecular spectroscopy. ISSN 0022-2852, 2001, vol. 209, no. 1, pp. 66-70.
GROCHALA, W. - HOFFMANN, R. Real and hypothetical intermediate-valence Ag-II/Ag-III and Ag-II/Ag-I fluoride systems as potential superconductors. In Angewandte chemie-international edition. ISSN 1433-7851, 2001, vol. 40, no. 15, pp. 2742-2781.
ANDREEV, S. - BELBRUNO, J. J. Detection of AuF by emission spectroscopy in a hollow cathode discharge. In Chemical physics letters. ISSN 0009-2614, 2000, vol. 329, no. 5-6, pp. 490-494.
EVANS, C. J. - GERRY, M. C. L. The pure rotational spectra of AuCl and AuBr. In Journal of molecular spectroscopy. ISSN 0022-2852, 2000, vol. 203, no. 1, pp. 105-117.
HARGITTAI, M. Molecular structure of metal halides. In Chemical reviews. ISSN 0009-2665, 2000, vol. 100, no. 6, pp. 2233-2301.
EVANS, C. J. - GERRY, M. C. L. Confirmation of the existence of gold(I) fluoride, AuF : microwave spectrum and structure. In Journal of the american chemical society. ISSN 0002-7863, 2000, vol. 122, no. 7, pp. 1560-1561.
WESENDRUP, R. - LAERDAHL, J. K. - SCHWERDTFEGER, P. Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au-2, and AuHg+. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 19, pp. 9457-9462.
STEIMLE, Timothy C. - ZHANG, Ruohan - QIN, Chengbing - VARBERG, Thomas D. Molecular-beam optical stark and zeeman study of the [17.8]O+-X-1 Sigma(+) (0,0) band system of AuF. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 46, pp. 11737-11744.
CHEN, Hui - KONG, Xiang-Yu - ZHENG, Weijun et al. Anomalous property of Ag(BO2)(2) Hyperhalogen : does spin-orbit coupling matter? In Chemphyschem. ISSN 1439-4235, 2013, vol. 14, no. 14, pp. 3303-3308.
ATSUMI, Michiko - LINDH, Roland - GONZALEZ, Leticia et al. Ab initio and DFT analysis of the low-lying electronic states of metal dihalides : quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au). In Physical chemistry chemical physics. ISSN 1463-9076, 2013, vol. 15, no. 25, pp. 10151-10157.
WANG, Xuefeng - ANDREWS, Lester - BROSI, Felix - RIEDEL, Sebastian. Matrix infrared spectroscopy and quantum-chemical calculations for the coinage-metal fluorides: comparisons of Ar?AuF, Ne?AuF, and Molecules MF2 and MF3. In Chemistry-A european journal. ISSN 0947-6539, 2013, vol. 19, no. 4, pp. 1397-1409.
SONG, Chongfu - TIAN, Zhimei. First principles study on the size evolution and stability of (AgF)(n) (n=1-12) clusters. In Computational and theoretical chemistry. ISSN 2210-271X, 2015, vol. 1074, pp. 157-162.
ZHANG, Ruohan - STEIMLE, Timothy C. - CHENG, Lan - STANTON, John F. The permanent electric dipole moment of gold chloride, AuCl. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 15-16, pp. 2073-2080.
NAJI, M. - DI LEMMA, F. - KOVACS, A. - BENES, O. - MANARA, D. - COLLE, J.Y. - PAGLIOSA, G. - RAISON, P. - KONINGS, R. J. M. Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4. In Journal of Raman spectroscopy. ISSN 0377-0486, 2015, vol. 46, no. 7, pp. 661-668.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný