Výsledky vyhľadávania
Názov Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf) Súbež.n. Teoretické predpovede vlastností a prchavosti chloridov a oxychloridov z prvkov 4.skupiny I. Elektrónové štruktúry a vlastnosti MCl4 a MOCl4 (M = Ti, Zr, Hf, and Rf) Aut.údaje V. Pershina, A. Borschevsky, M. Iliaš Autor Pershina Valeria (30%)
Spoluautori Borschevsky Anastasia (30%)
Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Zdroj.dok. The Journal of Chemical Physics. Vol. 141, no. 6 (2014), pp. 064314-064314 [1-8]. - New York : American Institute of Physics, 2014 Kľúč.slová relativistické výpočty metóda funkcionálu hustoty correlated relativistic calculations density functional method Jazyk dok. angličtina Krajina Spojené štáty Systematika 52 Anotácia Relativistic, infinite order exact two-component, density functional theory electronic structure calculations were performed for MCl4 and MOCl2 of group-4 elements Ti, Zr, Hf, and element 104, Rf, with the aim to predict their behaviour in gas-phase chromatography experiments. RfCl4 and RfOCl2 were shown to be less stable than their lighter homologs in the group, tetrachlorides and oxychlorides of Zr and Hf, respectively. The oxychlorides turned out to be stable as a bent structure, though the stabilization energy with respect to the flat one (C 2v) is very small. The trend in the formation of the tetrachlorides from the oxychlorides in group 4 is shown to be Zr < Hf < Rf, while the one in the formation of the oxychlorides from the chlorides is opposite. All the calculated properties are used to estimate adsorption energy of these species on various surfaces in order to interpret results of gas-phase chromatography experiments, as is shown in Paper II Kategória publikačnej činnosti ADC Číslo archívnej kópie 30580 Kategória ohlasu 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 The molecular mean-field approach for correlated relativistic calculations Súbež.n. Molekulový prístup spriemerovaného poľa pre korelované relativistické výpočty Aut.údaje Jetze Sikkema ... [et al.] Autor Sikkema Jetze (25%)
Spoluautori Visscher Lucas (20%)
Saue Trond (20%)
Iliaš Miroslav 1975- (35%) UMBFP08 - Katedra chémie
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), 124116-124116-9. - New York : American Institute of Physics, 2009 Kľúč.slová correlated relativistic calculations projection operators Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree–Fock equations. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22500 Kategória ohlasu AUTSCHBACH, Jochen - PENG, Daoling - REIHER, Markus. Two-component relativistic calculations of electric-field gradients using exact decoupling methods : spin-orbit and picture-change effects. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 11, pp. 4239-4248.
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SUN, Qiming - LIU, Wenjian - KUTZELNIGG, Werner. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 423-436.
STOPKOWICZ, Stella - GAUSS, Juergen. Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 20, article no. 204106.
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SEINO, Junji - UESUGI, Wataru - HADA, Masahiko. Expectation values in two-component relativistic theories. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 16, article no. 064108.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
BROSS, David H. - PETERSON, Kirk A. Composite thermochemistry of gas phase U(VI)-containing molecules. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 24, article no. 244038.
PARMAR, Payal - PETERSON, Kirk A. - CLARK, Aurora E. Static electric dipole polarizabilities of An(5+/6+) and AnO(2)(+/2+) (An = U, Np, and Pu) ions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 23, article no. 234304.
HOLZER, Christof - WERNBACHER, Anna M. - SENEKOWITSCH, Jan M. et al. A theoretical study on trivalent europium : from the free ion to the water complex. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 49, pp. 11499-11511.
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BRITES, Vincent - MITRUSHCHENKOV, Alexander O. - PETERSON, Kirk A. - LEONARD, Celine. Ab initio ro-vibronic spectroscopy of SiCCl ((X)over-tilde(2)Pi). In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, article no. 034305.
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PEREIRA GOMES, Andre Severo - REAL, Florent - GALLAND, Nicolas et al. Electronic structure investigation of the evanescent AtO+ ion. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 20, pp. 9238-9248.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 24, article no. 244107.
CHALUPSKY, Jakub - YANAI, Takeshi. Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 20, article no. 204106.
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SEINO, Junji - NAKAI, Hiromi. Large-scale two-component relativistic quantum-chemical theory : combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the Divide-and-Conquer method. In International journal of quantum chemistry. ISSN 0020-7608, 2015, vol. 115, no. 5, pp. 253-257.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2, article no. 022108.
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FINNEY, Brian - MITRUSHCHENKOV, Alexander O. - FRANCISCO, Joseph S. - PETERSON, Kirk A. Ab initio ro-vibronic spectroscopy of the 2 Pi PCS radical and (1)Sigma+PCS- anion. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 22.
KONECNY, Lukas - KADEK, Marius - KOMOROVSKY, Stanislav - MALKINA, Olga L. - RUUD, Kenneth - REPISKY, Michal. Acceleration of relativistic electron dynamics by means of X2C transformation : application to the calculation of nonlinear optical properties. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 12, pp. 5823-5833.
NAKANO, Masahiko - SEINO, Junji - NAKAI, Hiromi. Assessment of self-consistent field convergence in spin-dependent relativistic calculations. In Chemical physics letters. ISSN 0009-2614, 2016, vol. 657, pp. 65-71.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Implementation of analytical energy gradient of spin-dependent general hartree-fock method based on the infinite-order Douglas-Kroll-Hess relativistic hamiltonian with local unitary transformation. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 5, pp. 2181-2190.
JAEGER, Benjamin - HELLMANN, Robert - BICH, Eckard - VOGEL, Eckhard. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 144, no. 11.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
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