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Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
Názov Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure Autor Malkin Elena Spoluautori Repiský Michal SAVANOCH - Ústav anorganickej chémie SAV Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Mach Pavel 1952 Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Zdroj.dok. Journal of Chemical Physics. Vol. 134, no. 4 (2011), art. no. 044111 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy AUTSCHBACH, Jochen - PATCHKOVSKII, Serguei - PRITCHARD, Ben. Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, vol.7, no.7, 2175. 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, 2011, vol.135, no.4. AUTSCHBACH, Jochen. Perspective: Relativistic effects. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 15, pp. AQUINO, Fredy - PRITCHARD, Ben - AUTSCHBACH, Jochen. Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2012, vol. 8, no. 2, pp. 598. FILATOV, Michael - ZOU, Wenli - CREMER, Dieter. Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2012, vol. 116, no. 13, pp. 3481. SHIMAZAKI, Tomomi - KUBO, Momoji. 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In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2014, vol. 114, no. 22, pp. 1495. 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. AUCAR, Gustavo A. Toward a QFT-based theory of atomic and molecular properties. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2014, vol. 16, no. 10, pp. 4420. 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, pp. 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. TRAN NGUYEN LAN - KURASHIGE, Yuki - YANAI, Takeshi. Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab lnitio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas-Kroll-Hess Transformation: Case Studies on 4d Transition Metals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 1, pp. 73. SHARKAS, Kamal - PRITCHARD, Ben - AUTSCHBACH, Jochen. Effects from Spin-Orbit Coupling on Electron-Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 2, pp. 538. MALCEK, Michal - BUCINSKY, Lukas - VALKO, Marian - BISKUPIC, Stanislav. Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects. In JOURNAL OF MOLECULAR MODELING. 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In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 8, pp. 3731-3745. MEDVED, Miroslav - DEMISSIE, Taye B. - MCKEE, Michael L. - HNYK, Drahomir. The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2017, vol. 19, no. 19, pp. 12229-12236. AUTSCHBACH, Jochen. Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 2, pp. 710-718. SCHATTENBERG, Caspar J. - MAIER, Toni M. - KAUPP, Martin. Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 11, pp. 5653-5672. FERNANDEZ, Estefania - MORENO-GONZALEZ, Marta - MOLINER, Manuel - BLASCO, Teresa - BORONAT, Mercedes - CORMA, Avelino. Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites. In TOPICS IN CATALYSIS. ISSN 1022-5528, 2018, vol. 61, no. 9-11, pp. 810-832. AGUSTIN AUCAR, I. - GIMENEZ, Carlos A. - AUCAR, Gustavo A. Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules. In RSC ADVANCES. ISSN 2046-2069, 2018, vol. 8, no. 36, pp. 20234-20249. LLOYD, Austin W. - MOYLAN, Helen M. - MCDOUALL, Joseph J. W. Modelling the Effect of Zero-Field Splitting on the H-1, C-13 and Si-29 Chemical Shifts of Lanthanide and Actinide Compounds. In MAGNETOCHEMISTRY, 2019, vol. 5, no. 1, pp. FEDOROV, Dmitri G. - BREKHOV, Anton - MIRONOV, Vladimir - ALEXEEV, Yuri. Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2019, vol. 123, no. 29, pp. 6281-6290. WODYNSKI, Artur - KAUPP, Martin. Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2019, vol. 123, no. 26, pp. 5660-5672. YOSHIZAWA, Terutaka. On the development of the exact two-component relativistic method for calculating indirect NMR spin-spin coupling constants. In CHEMICAL PHYSICS. ISSN 0301-0104, 2019, vol. 518, no., pp. 112-122. WODYNSKI, Artur - KAUPP, Martin. Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 1, pp. 314-325. Dostupné na: https://doi.org/10.1021/acs.jctc.9b00911. HAASE, Pi A. B. - ELIAV, Ephraim - ILIAS, Miroslav - BORSCHEVSKY, Anastasia. Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2020, vol. 124, no. 16, pp. 3157-3169. Dostupné na: https://doi.org/10.1021/acs.jpca.0c00877. ANDERSEN, Anders B. A. - PYYKKONEN, Ari - JENSEN, Hans Jorgen Aa. - MCKEE, Vickie - VAARA, Juha - NIELSEN, Ulla Gro. Remarkable reversal of C-13-NMR assignment in d(1), d(2) compared to d(8), d(9) acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 15, pp. 8048-8059. Dostupné na: https://doi.org/10.1039/d0cp00980f. PYYKKONEN, Ari - FEHER, Robert - KOEHLER, Frank H. - VAARA, Juha. 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Available on: https://doi.org/10.1039/d1cc02579a. HOLZER, C. - FRANZKE, Y.J. - PAUSCH, A. Current density functional framework for spin-orbit coupling. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2022, vol. 157, no. 20. Dostupné na: https://doi.org/10.1063/5.0122394. SKRIPNIKOV, L.V. - PROSNYAK, S.D. Refined nuclear magnetic dipole moment of rhenium: SUP185/SUPRe and SUP187/SUPRe. In PHYSICAL REVIEW C. ISSN 2469-9985, NOV 2 2022, vol. 106, no. 5. Dostupné na: https://doi.org/10.1103/PhysRevC.106.054303. FRANZKE, Y.J. - YU, J.M. Hyperfine Coupling Constants in Local Exact Two-Component Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JAN 11 2022, vol. 18, no. 1, p. 323-343. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01027. BRUDER, Florian - FRANZKE, Yannick J. - WEIGEND, Florian. Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin-Orbit Perturbation Theory. In Journal of Physical Chemistry A, 2022-08-04, 126, 30, pp. 5050-5069. ISSN 10895639. Dostupné na: https://doi.org/10.1021/acs.jpca.2c03579. PYYKKöNEN, A. - VAARA, J. Computational NMR of the iron pyrazolylborate complexes [Tpsub2/subFe]SUP+/SUP and Tpsub2/subFe including solvation and spin-crossover effects. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, JAN 27 2023, vol. 25, no. 4, p. 3121-3135. Dostupné na: https://doi.org/10.1039/d2cp03721a. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2011 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1063/1.3526263 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2011 2010 2.921 Q1 1.777 Q1
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