Výsledky vyhľadávania
Názov Relativistic study of nuclear-anapole-moment effects in diatomic molecules Súbež.n. Relativistické štúdium jadrovo-anapólových efektov v dvojatómových molekulách Aut.údaje A. Borschevsky ... [et al.] Autor Borschevsky Anastasia (40%)
Spoluautori Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Dzuba V. A. (10%)
Flambaum V. V. (5%)
Schwerdtfeger Peter (5%)
Zdroj.dok. Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 88, no. 2 (2013), pp. [1-6]. - Maryland : American Physical Society, 2013 Kľúč.slová jadrovo-anapólový moment nuclear-anapole-moment relativistické efekty relativistic effects dvojatómové molekuly diatomic molecules Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density-functional theory and accounting for core polarization effects. Heavy diatomic molecules are good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 26478 Kategória ohlasu SKRIPNIKOV, L. V. - KUDASHOV, A. D. - PETROV, A. N. - TITOV, A. V. Search for parity- and time-and-parity-violation effects in lead monofluoride (PbF) : Ab initio molecular study. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 6, article no. D64501.
KUDASHOV, A. D. - PETROV, A. N. - SKRIPNIKOV, L. V. et al. Ab initio study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity-violation effects. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 5, article no. D52513.
GLASSMAN, Zachary - MAWHORTER, Richard - GRABOW, Jens-Uwe et al. The hyperfine interaction in the odd isotope of ytterbium fluoride, (YbF)-Yb-171. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 7-11.
ISAEV, T. A. - BERGER, R. Periodic trends in parity-violating hyperfine coupling constants of open-shell diatomic molecules. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 26-30.
CAHN, S. B. - AMMON, J. - KIRILOV, E. et al. Zeeman-tuned rotational level-crossing spectroscopy in a diatomic free radical. In Physical review letters. ISSN 0031-9007, 2014, vol. 112, no. 16, article no. 163002.
SKRIPNIKOV, L. V. - PETROV, A. N. - TITOV, A. V. - MAWHORTER, R. J. - BAUM, A. L. - SEARS, T. J. - GRABOW, J-U. Further investigation of g factors for the lead monofluoride ground state. In Physical review A. ISSN 1050-2947, 2015, vol. 92, no. 3, article no. 032508.
CHOI, J. - ELLIOTT, D. S. Measurement scheme and analysis for weak ground-state-hyperfine-transition moments through two-pathway coherent control. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
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Názov Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Súbež.n. Výpočty molekulových magnetizovateľností nezávislých od kalibračného počiatku v rámci štvorkomponentnej relativistickej teórie Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Spoluautori Jensen Hans Jorgen Aagaard (5%)
Bast Radovan (5%)
Saue Trond (15%)
Zdroj.dok. Molecular Physics. Vol. 111, no. 9-11 (2013), pp. 1373-1381. - Abingdon : Taylor & Francis Group, 2013 Kľúč.slová molecular properties magnetic properties of substances molecular magnetisabilities relativistic effects atómové orbitály - atomic orbitals Jazyk dok. angličtina Krajina Francúzsko Systematika 54 Anotácia The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree–Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found to be quite small (<5%) for this particular set of molecules, but should be investigated on a larger set of molecules. We emphasise the breakdown of the connection between the paramagnetic contribution to magnetisabilities and rotational g tensors in the relativistic domain and discuss its origin. Finally, we visualise the magnetisability density which shows markedly atomic features evocative of Pascal’s rules URL Link na zdrojový dokument Kategória publikačnej činnosti ADC Číslo archívnej kópie 26503 Kategória ohlasu YOSHIZAWA, Terutaka - HADA, Masahiko. Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method. In Chemical physics letters. ISSN 0009-2614, 2015, vol. 618, pp. 132-141.
AGUSTIN AUCAR, I. - GOMEZ, Sergio S. - GIRIBET, Claudia G. - RUIZ DE AZUA, Martin C. Theoretical study of the relativistic molecular rotational g-tensor. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 19, article no. 194103.
REYNOLDS, Ryan D. - SHIOZAKI, Toru. Fully relativistic self-consistent field under a magnetic field. In Physical chemistry chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 22, pp. 14280-14283.
ANTUSEK, A. - HOLKA, F. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of Al-27, Ga-69, Ga-71, In-113, and In-115 nuclei. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 7, article no. 074301.
DAWES, Richard - NDENGUE, Steve A. Single- and multireference electronic structure calculations for constructing potential energy surfaces. In International reviews in physical chemistry. ISSN 0144-235X, 2016, vol. 35, no. 3, pp. 441-478.
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Názov Analysis of parity violation in chiral molecules Súbež.n. Analýza porušení parity v chirálnych molekulách Aut.údaje Radovan Bast ...[et al.] Autor Bast Radovan
Spoluautori Koers Anton
Gomes Andre Severo Pereira
Iliaš Miroslav 1975- UMBFP08 - Katedra chémie
Vischer Lukas
Schwerdtfeger Peter
Saue Trond
Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 13, no. 3 (2011), pp. 864-876. - Cambridge : The Royal Society of Chemistry (RSC), 2013 Poznámka Bibl.: s. 974-876 Kľúč.slová chiralita chirality porušenie parity parity violation relativistické efekty relativistic effects homochiralita homochirality Jazyk dok. angličtina Krajina Veľká Británia Systematika 54 Anotácia Analýza malých energetických rozdielov medzi enantiomérmi v kontexte relativistických efektov. Kategória publikačnej činnosti ADC Číslo archívnej kópie 18034 Kategória ohlasu BARRON, Laurence D. Cosmic chirality both true and false. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 12, pp. 957-958.
BARRON, Laurence D. From cosmic chirality to protein structure : lord Kelvin's legacy. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 11, pp. 879-893.
HARA, Takaaki - SENAMI, Masato - TACHIBANA, Akitomo. Electron spin torque in atoms. In Physics letters A. ISSN 0375-9601, 2012, vol. 376, no. 17, pp. 1434-1441.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P. A. - HEMMINGSEN, Lars. Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 46, pp. 16070-16079.
VIEDMA, Cristobal - CINTAS, Pedro. On the Chiral homogeneity of nature : from atoms to small molecules. In Israel journal of chemistry. ISSN 0021-2148, 2011, vol. 51, no. 10, pp. 997-1006.
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.
GONZALO, Isabel - BARGUENO, Pedro. Stabilization of chiral molecules by decoherence and environment interactions in the gas phase. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 38, pp. 17130-17134.
MACHATA, Peter - HERICH, Peter - LUSPAI, Karol - BUCINSKY, Lukas et al. Redox reactions of nickel, copper, and cobalt complexes with "noninnocent" dithiolate ligands : combined in situ spectroelectrochemical and theoretical study. In Organometallics. ISSN 0276-7333, 2014, vol. 33, no. 18, pp. 4846-4859.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Parity violation energies of C4H4X2 molecules for X = O, S, Se, Te and Po. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 16-17, pp. 2387-2391.
BARRON, Laurence David. True and false chirality and absolute enantioselection. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 179-189.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Chiral discrimination via nuclear magnetic resonance spectroscopy. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 283-289.
MALCEK, Michal - BUCINSKY, Lukas - BISKUPIC, Stanislav - JAYATILAKA, Dylan. The quasirelativistic contact interaction and effective electron and spin densities at the nucleus : a model based on weighting the electron density with the finite Gaussian nucleus model. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 580, pp. 152-159.
WAN, Yong - GEBERT, Florian - WOLF, Fabian - SCHMIDT, Piet O. Efficient sympathetic motional-ground-state cooling of a molecular ion. In Physical review A. ISSN 1050-2947, 2015, vol. 91, no. 4, article no. 043425.
HORNY, Lubos - QUACK, Martin. Computation of molecular parity violation using the coupled-cluster linear response approach. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1768-1779.
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článok
Názov Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer Súbež.n. Relativistické efekty v medzimolekulových interakciou indukovaných NMR parametrov diméru xenónu Aut.údaje Matti Hanni ... [et al.] Autor Hanni Matti
Spoluautori Lantto Perttu
Iliaš Miroslav 1975- (30%) UMBFP08 - Katedra chémie
Jensen Hans Jorgen Aagaard
Vaara Juha
Zdroj.dok. The Journal of Chemical Physics. Vol. 127, no. 16 (2007), pp. 164313-164313 [1-13]. - New York : American Institute of Physics, 2007 Kľúč.slová relativistic effects NMR parameters Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method Kategória publikačnej činnosti ADC Číslo archívnej kópie 22498 Kategória ohlasu WODYNSKI, Artur - REPISKY, Michal - PECUL, Magdalena. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 1, article no. 014311.
GASZOWSKI, Dawid - ILCZYSZYN, Marek. Does hydrogen bonding to xenon affect its Xe-129 NMR chemical shift? Computational study on selected Bronsted acid-xenon complexes. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 538, pp. 29-34.
OLEJNICZAK, Malgorzata - BAST, Radovan - SAUE, Trond - PECUL, Magdalena. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 1, article no. 014108.
JANKOWSKA, Joanna - SADLEJ, Joanna. Spectroscopic parameters in noble gas molecule : HXeF and its complex with HF. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 155-161.
GARBACZ, Piotr - PISZCZATOWSKI, Konrad - JACKOWSKI, Karol et al. Weak intermolecular interactions in gas-phase nuclear magnetic resonance. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084310.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek et al. Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 677-684.
CUKRAS, Janusz - SADLEJ, Joanna. Theoretical predictions of the spectroscopic parameters in noble-gas molecules : HXeOH and its complex with water. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 34, pp. 15455-15467.
STEPANEK, Petr - BOUR, Petr - STRAKA, Michal. Assignment of the He@C-84 isomers in experimental NMR spectra using density functional calculations. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 500, no. 1-3, pp. 54-58.
JAMESON, Cynthia J. - DE DIOS, Angel C. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. Cambridge : Royal society of chemistry, 2010. ISBN 978-1-84973-084-6, pp. 42-69.
ZACCARI, Daniel - MELO, Juan I. - RUIZ DE AZUA, Martin C. - GIRIBET, Claudia G. Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 8, article no. 084102.
AUTSCHBACH, J. - ZHENG, S. Relativistic computations of NMR parameters from first principles : theory and applications. In Annual reports on NMR spectroscopy. San Diego : Elsevier Academic Press, 2009. ISBN 978-0-12375-058-7, pp. 1-95.
CUKRAS, Janusz - SADLEJ, Joanna. Predicted NMR properties of noble gas hydride cations RgH(+). In Chemical physics letters. ISSN 0009-2614, 2008, vol. 467, no. 1-3, pp. 18-22.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek - STRAKA, Michal. Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions : essential role of the relativity, dynamics, and explicit solvent. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 22, pp. 1890-1898.
JAMESON, Cynthia J. - DE DIOS, Angel C. - KAMIENSKATRELA, K - WOJCIK, J. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. ISSN 0305-9804, 2013, vol. 42, pp. 45-77.
de DIOS, Angel C. - JAMESON, Cynthia J. - WEBB, GA. Recent advances in nuclear shielding calculations. In Annual reports on NMR spectroscopy, vol. 77. Amsterdam : Elsevier, 2012. ISBN 978-0-12-397305-4, pp. 1-80.
MAKULSKI, Wlodzimierz. Xe-129 and Xe-131 nuclear magnetic dipole moments from gas phase NMR spectra. In Magnetic resonance in chemistry. ISSN 0749-1581, 2015, vol. 53, no. 4, pp. 273-279.
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Názov Theoretical study of PbO and the PbO anion Súbež.n. Teoretická štúdia PbO a PbO aniónu Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Spoluautori Jensen Hans Jorgen Aagaard (15%)
Kellö Vladimír (15%)
Roos Björn O.
Urban Miroslav
Zdroj.dok. Chemical physics letters. Vol. 408, no. 4-6 (2005), pp. 210-215. - Amsterdam : Elsevier B.V., 2005 Kľúč.slová PbO anion relativistic effects correlation effects Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia PbO and PbO- were studied utilizing CCSD(T), CASSCF/CASPT2, and the Fock Space FSCCSD methods Kategória publikačnej činnosti ADC Číslo archívnej kópie 22447 Kategória ohlasu LAURY, Marie L. - WILSON, Angela K. Examining the heavy p-block with a pseudopotential-based composite method : atomic and molecular applications of rp-ccCA. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214111.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 15, article no. 154114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development, implementation, and application of an analytic second derivative formalism for the normalized elimination of the small component method. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 8, pp. 2617-2629.
AUTSCHBACH, Jochen. Perspective : relativistic effects. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 15, article no. 150902.
BORSCHEVSKY, Anastasia - ZELOVICH, Tamar - ELIAV, Ephraim - KALDOR, Uzi. Precision of calculated static polarizabilities : Ga, In and Tl atoms. In Chemical physics. ISSN 0301-0104, 2012, vol. 395, pp. 104-107.
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.
PENG, Daoling - REIHER, Markus. Exact decoupling of the relativistic Fock operator. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1081.
CHENG, Lan - GAUSS, Juergen. Analytic second derivatives for the spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 24, article no. 244104.
BELOY, K. - HAUSER, A.W. - BORSCHEVSKY, A. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Effect of alpha variation on the vibrational spectrum of Sr-2. In Physical review A. ISSN 1050-2947, 2011, vol. 84, no. 6, article no. 062114.
SAUE, Trond. Relativistic Hamiltonians for chemistry : a primer. In Chemphyschem. ISSN 1439-4235, 2011, vol. 12, no. 17, pp. 3077-3094.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. An improved algorithm for the normalized elimination of the small-component method. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 130, no. 4-6, pp. 633-644.
CHENG, Lan - GAUSS, Juergen. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development and application of the analytical energy gradient for the normalized elimination of the small component method. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 24, article no. 244117.
BORSCHEVSKY, A. - BELOY, K. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant. In Physical review A. ISSN 1050-2947, 2011, vol. 83, no. 5, article no. 052706.
NATARAJ, Huliyar S. - KALLAY, Mihaly - VISSCHER, Lucas. General implementation of the relativistic coupled-cluster method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 23, article no. 234109.
MASYS, S. - MICKEVICIUS, S. - GREBINSKIJ, S. - JONAUSKAS, V. Electronic structure of LaNiO3-x thin films studied by x-ray photoelectron spectroscopy and density functional theory. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 16, article no. 165120.
KING, Rollin A. - SIDDIQI, Ali - ALLEN, Wesley D. - SCHAEFER, Henry F. Chemistry as a function of the fine-structure constant and the electron-proton mass ratio. In Physical review A. ISSN 1050-2947, 2010, vol. 81, no. 4, article no. 042523.
Van WUELLEN, Christoph - NAGEL, WE - KRONER, DB - RESCH, MM. How do eigenfunctions of Douglas-Kroll operators behave in the vicinity of point-like nuclei? In High performance computing in science and engineering '09. Berlin : Springer-verlag Berlin, 2010. ISBN 978-3-642-04664-3, pp. 139-146.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
LIU, Wenjian - PENG, Daoling. Exact two-component Hamiltonians revisited. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 3, article no. 031104.
Van WUELLEN, Christoph. On the eigenfunctions of the Douglas-Kroll operator. In Chemical physics. ISSN 0301-0104, 2009, vol. 356, no. 1-3, pp. 199-204.
PENG, Daoling - LIU, Wenjian - XIAO, Yunlong - CHENG, Lan. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule". In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 127, no. 10, article no. 104106.
LIU, Haitao - WANG, Shanying - ZHOU, Gang - WU, Jian - DUAN, Wenhui. Structures and stabilities of small lead oxide clusters PbmOn (m=1-4,n=1-2m). In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 13, article no. 134705.
LIU, Wenjian - KUTZELNIGG, Werner. Quasirelativistic theory. II. Theory at matrix level. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 11, article no. 114107.
KUTZELNIGG, W. - LIU, W.J. Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator. In Molecular physics. ISSN 0026-8976, 2006, vol. 104, no. 13-14, pp. 2225-2240.
CHENG, Lan - GAUSS, Juergen. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 16, article no. 164107.
CHENG, Lan - STOPKOWICZ, Stella - GAUSS, Juergen. Analytic energy derivatives in relativistic quantum chemistry. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 17, pp. 1108-1127.
CREMER, Dieter - ZOU, Wenli - FILATOV, Michael. Dirac-exact relativistic methods : the normalized elimination of the small component method. In Wiley interdisciplinary reviews - computational molecular science. ISSN 1759-0876, 2014, vol. 4, no. 5, pp. 436-467.
BORSCHEVSKY, A. - PERSHINA, V. - ELIAV, E. - KALDOR, U. Relativistic coupled cluster study of diatomic compounds of Hg, Cn, and Fl. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 8, article no. 084301.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians : molecular properties. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 5, article no. 054111.
FILATOV, Michael - ZOU, Wenli - CREMER, Dieter. Calculation of response properties with the normalized elimination of the small component method. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 15, pp. 993-1005.
SVOBODA, Ondrej - SLAVICEK, Petr. Is nitrate anion photodissociation mediated by singlet-triplet absorption? In Journal of physical chemistry letters. ISSN 1948-7185, 2014, vol. 5, no. 11, pp. 1958-1962.
ZOBEL, J. Patrick - KRYZHEVOI, Nikolai V. - PERNPOINTNER, Markus. Communication : electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 16, article no. 161103.
AUTSCHBACH, Jochen. Relativistic calculations of magnetic resonance parameters : background and some recent developments. In Philosophical transactions of the royal society A : mathematical physical and engineering sciences. ISSN 1364-503X, 2014, vol. 372, no. 2011, article no. 20120489.
MILNE, Bruce F. Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes. In Dalton transactions. ISSN 1477-9226, 2014, vol. 43, no. 17, pp. 6333-6338.
NORO, Takeshi - SEKIYA, Masahiro - KOGA, Toshikatsu. Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 5, article no. 1363.
SAUE, Trond - SIMOS, TE - MAROULIS, G. Relativistic Hamiltonians for Chemistry. In ICCMSE 2009 : international conference of computational methods in sciences and engineering. Melville : AIP, 2012. ISBN 978-0-7354-1122-7, pp. 219-227.
NEMOTO, Keisuke - ABE, Minori - SEINO, Junji - HADA, Masahiko. An Ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 11, pp. 816-820.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting near edge X-ray absorption spectra with the spin-free exact-two-component Hamiltonian and orthogonality constrained density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
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.
RAMPINO, Sergio - STORCHI, Loriano - BELPASSI, Leonardo. Gold-superheavy-element interaction in diatomics and cluster adducts : a combined four-component Dirac-Kohn-Sham/charge-displacement study. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 2, article no. 024307.
SAUE, Trond - VISSCHER, Lucas. Relativistic all-electron approaches to the study of f element chemistry. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 55-87.
AUTSCHBACH, Jochen - GOVIND, Niranjan - ATTA-FYNN, Raymond - BYLASKA, Eric J. - WEARE, John W. - DE JONG, Wibe A. Computational tools for predictive modeling of properties in complex actinide systems. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 299-342.
SOUTH, Christopher - SHEE, Avijit - MUKHERJEE, Debashis - WILSON, Angela K. - SAUE, Trond. 4-component relativistic calculations of L-3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 31, pp. 21010-21023.
HELMICH-PARIS, Benjamin - REPISKY, Michal - VISSCHER, Lucas. Laplace-transformed atomic orbital-based Moller-Plesset perturbation theory for relativistic two-component hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 1.
LUO, Wang - LI, Rui - GAI, Zhiqiang - AI, RuiBo - ZHANG, Hongmin - ZHANG, Xiaomei - YAN, Bing. Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling. In Chinese physics B. ISSN 1674-1056, 2016, vol. 25, no. 7.
MELTON, Cody A. - ZHU, Minyi - GUO, Shi - AMBROSETTI, Alberto - PEDERIVA, Francesco - MITAS, Lubos. Spin-orbit interactions in electronic structure quantum Monte Carlo methods. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 4.
HELMICH-PARIS, Benjamin - HATTIG, Christof - VAN WUELLEN, Christoph. Spin-free CC2 implementation of induced transitions between singlet ground and triplet excited states. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1892-1904.
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.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Súbež.n. Elektrické vlastosti iodovodíka: preskúmanie korelačných a relativistických efektov Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Spoluautori Kellö Vladimír (20%)
Fleig Timo (20%)
Urban Miroslav
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 110, no. 3 (2003), pp. 176-184. - Heidelberg : Springer Verlag, 2003 Kľúč.slová electric properties relativistic effects correlations Jazyk dok. angličtina Systematika 54 Anotácia The electric dipole moment and the static dipole polarizability of the hydrogen iodide molecule were studied using sophisticated correlated and relativistic methods Kategória publikačnej činnosti ADC Číslo archívnej kópie 22497 Kategória ohlasu PRELLER, M. - GRUNENBERG, J. - BULYCHEV, V. P. - BULANIN, M. O. Calculation of the structure, potential energy surface, vibrational dynamics, and electric dipole properties for the Xe:HI van der Waals complex. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 17.
DOMANSKAYA, A. V. - BULANIN, M. O. - KERL, K. - MAUL, C. Spectral line parameters in the (4 <- 0) overtone band and the dipole moment function of HI. In Journal of molecular spectroscopy. ISSN 0022-2852, 2009, vol. 256, no. 1, pp. 75-79.
HARRISON, James F. Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A hirshfeld interpretation. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11.
PUGH, David - HINCHLIFFE, A. Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties. In Chemical modelling: Applications and theory. ISSN 0022-2852, 2006, vol. 4, pp. 69-107.
BULANIN, MO - DOMANSKAYA, A - KERL, K - MAUL, C. Spectral line parameters in the (3 <- 0) overtone band of the HI molecule and line-mixing in the band head. In Journal of molecular spectroscopy. ISSN 0022-2852, 2005, vol. 230, no. 1, pp. 87-92.
VAN STRALEN, JNP - VISSCHER, L - OGILVIE, JF. Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 14, pp. 3779-3785.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
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.
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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.
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