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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 Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory Súbež.n. Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii Aut.údaje Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Saue Trond (20%)
Enevoldsen Thomas (15%)
Jensen Hans Jorgen Aagaard (15%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), pp. 124119-124119-13. - New York : American Institute of Physics, 2009 Kľúč.slová gauge origin independent calculations nuclear magnetic shielding relativistic four-component theory Jazyk dok. angličtina Krajina Spojené štáty Anotácia The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described Kategória publikačnej činnosti ADC Číslo archívnej kópie 23198 Kategória ohlasu MELO, Juan I. - MALDONADO, Alejandro F. - AUCAR, Gustavo A. Relativistic effects on nuclear magnetic shieldings of CHnX4-n and CHXYZ (X, Y, Z = H, F, Cl, Br, I). In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214319.
ANTUSEK, Andrej - KEDZIERA, Dariusz - KACZMAREK-KEDZIERA, Anna - JASZUNSKI, Michal. Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 532, pp. 1-8.
HELGAKER, Trygve - CORIANI, Sonia - JORGENSEN, Poul et al. Recent advances in wave function-based methods of molecular-property calculations. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 543-631.
XIAO, Yunlong - SUN, Qiming - LIU, Wenjian. Fully relativistic theories and methods for NMR parameters. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1080.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P.A. - HEMMINGSEN, Lars. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in Hg-199 compounds. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 8, pp. 2651-2657.
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.
LANTTO, Perttu - JACKOWSKI, Karol - MAKULSKI, Wlodzimierz et al. NMR shielding constants in PH3, absolute shielding scale, and the nuclear magnetic noment of P-31. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 38, pp. 10617-10623.
RAMIREZ-TAGLE, Rodrigo - ALVARADO-SOTO, Leonor - ARRATIA-PEREZ, Ramiro et al. Probing the aromaticity of the [(HtAc)(3)(mu(2)-H)(6)], [(HtTh)(3)(mu(2)-H)(6)],(+), and [(HtPa)(3)(mu(2)-H)(6)] clusters. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 10, article no. 104506.
ANTUSEK, Andrej - JASZUNSKI, Michal - OLEJNICZAK, Malgorzata. Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 970, no. 1-3, pp. 54-60.
ARCISAUSKAITE, Vaida - MELO, Juan I. - HEMMINGSEN, Lars - SAUER, Stephan P. A. Nuclear magnetic resonance shielding constants and chemical shifts in linear Hg-199 compounds : a comparison of three relativistic computational methods. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 4, article no. 044306.
GOMEZ, Sergio S. - AUCAR, Gustavo A. Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 20, article no. 204314.
JAMESON, Cynthia J. - DE DIOS, Angel C. - KAMIENSKATRELA, K. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. Cambridge : Royal societey of chemistry, 2011. ISBN 978-1-84973-279-6, pp. 37-54.
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.
FLIEGL, Heike - TAUBERT, Stefan - LEHTONEN, Olli - SUNDHOLM, Dage. The gauge including magnetically induced current method. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 46, pp. 20500-20518.
ROUKALA, Juho - MALDONADO, Alejandro F. - VAARA, Juha et al. Relativistic effects on group-12 metal nuclear shieldings. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 47, pp. 21016-21025.
CERESOLI, D. - MARZARI, N. - LOPEZ, M. G. - THONHAUSER, T. Ab initio converse NMR approach for pseudopotentials. In Physical review B. ISSN 1098-0121, 2010, vol. 81, no. 18, article no. 184424.
KOMOROVSKY, Stanislav - REPISKY, Michal - MALKINA, Olga L. - MALKIN, Vladimir G. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 15, article no. 154101.
CHENG, Lan - XIAO, Yunlong - LIU, Wenjian. Four-component relativistic theory for nuclear magnetic shielding : magnetically balanced gauge-including atomic orbitals. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 24, article no. 244113.
CHENG, Lan - GAUSS, Juergen - STANTON, John F. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 5, article no. 054105.
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.
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.
AUCAR, Gustavo A. Toward a QFT-based theory of atomic and molecular properties. In Physical chemisty chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 10, pp. 4420-4438.
JANKOWSKA, Marzena - KUPKA, Teobald - STOBINSKI, Leszek - FABER, Rasmus - LACERDA, Evanildo G. - SAUER, Stephan P. A. Spin-orbit ZORA and four-component dirac-coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. In Journal of computational chemistry. ISSN 0192-8651, 2016, vol. 37, no. 4, pp. 395-403.
RAMIREZ-TAGLE, Rodrigo - ALVARADO-SOTO, Leonor - VILLAVICENCIO-WASTAVINO, Andres - ALVAREZ-THON, Luis. Relativistic effects on the aromaticity of the halogenated benzenes : C6X6, X = H, F, Cl, Br, I, At. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 36, pp. 25751-25755.
JANKOWSKA, Marzena - KUPKA, Teobald - STOBINSKI, Leszek - FABER, Rasmus - LACERDA, Evanildo G. - SAUER, Stephan P. A. Spin-orbit ZORA and four-component dirac-coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. In Journal of computational chemistry. ISSN 0192-8651, 2016, vol. 37, no. 4, pp. 395-403.
ANTUSEK, Andrej - JASZUNSKI, Michal. Accurate non-relativistic calculations of NMR shielding constants. In Gas phase NMR. ISSN 2044-253X, 2016, no. 6, pp. 186-217.
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.
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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.
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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.
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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.
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