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Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Názov Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework Autor Repiský Michal SAVANOCH - Ústav anorganickej chémie SAV Spoluautori Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkin Elena Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Zdroj.dok. Chemical Physics Letters. Vol. 488, no. 1-3 (2010), p. 94-97 Jazyk dok. eng - angličtina Krajina NL - Holandsko Druh dok. rozpis článkov z periodík (rbx) Ohlasy ILIAS, M. - KELLO, V. - URBAN, M. Relativistic effects in atomic and molecular properties. In ACTA PHYSICA SLOVACA. ISSN 0323-0465, 2010, vol. 60, no. 3, p. 259-391. AUTSCHBACH, Jochen - PRITCHARD, Benjamin. Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches. In THEORETICAL CHEMISTRY ACCOUNTS, 2011, vol.129, no.3-5, 453. 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, 2011, vol.13, no.27, 12368. AQUINO, Fredy - GOVIND, Niranjan - AUTSCHBACH, Jochen. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, vol.7, no.10, 3278. AUTSCHBACH, Jochen. Perspective: Relativistic effects. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 15, pp. HELGAKER, Trygve - CORIANI, Sonia - JORGENSEN, Poul - KRISTENSEN, Kasper - OLSEN, Jeppe - RUUD, Kenneth. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 543. 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ISSN 1364-503X, 2014, vol. 372, no. 2011, pp. BUCINSKY, Lukas - MALCEK, Michal - BISKUPIC, Stanislav - JAYATILAKA, Dylan - BUECHEL, Gabriel E. - ARION, Vladimir B. Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory. In COMPUTATIONAL AND THEORETICAL CHEMISTRY. ISSN 2210-271X, 2015, vol. 1065, no., pp. 27. 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. ISSN 1610-2940, 2015, vol. 21, no. 9, pp. TRAN NGUYEN LAN - CHALUPSKY, Jakub - YANAI, Takeshi. Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method. In MOLECULAR PHYSICS. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1750. REIHER, Markus - WOLF, Alexander. Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science: Second Edition. In Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science: Second Edition, 2015-01-12, pp. 1-737. YOUNG, Charles G. Chemical systems modeling the d(1) Mo(V) states of molybdenum enzymes. In JOURNAL OF INORGANIC BIOCHEMISTRY. ISSN 0162-0134, 2016, vol. 162, no., pp. 238-252. KNECHT, Stefan - KELLER, Sebastian - AUTSCHBACH, Jochen - REIHER, Markus. A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2016, vol. 12, no. 12, pp. 5881-5894. GOHR, Sebastian - HROBARIK, Peter - KAUPP, Martin. Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2017, vol. 121, no. 47, pp. 9106-9117. ROUF, Syed Awais - MARES, Jiri - VAARA, Juha. Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems. 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. PERSHINA, V. - ILIAS, M. Penta- and tetracarbonyls of Ru, Os, and Hs: Electronic structure, bonding, and volatility. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 18, pp. PERSHINA, V. - ILIAS, M. Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2018, vol. 149, no. 20, pp. 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. SAYFUTYAROVA, Elvira R. - CHAN, Garnet Kin-Lic. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2018, vol. 148, no. 18, pp. 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. PODOLSKA-SERAFIN, Katarzyna - PIETRZYK, Piotr. Molecular structures of nickel adducts in zeolites Interpretation of experimental EPR g-tensors guided by DFT calculations. In JOURNAL OF MOLECULAR STRUCTURE. ISSN 0022-2860, 2019, vol. 1180, no., pp. 754-763. REYNOLDS, Ryan D. - SHIOZAKI, Toru. Zero-Field Splitting Parameters from Four-Component Relativistic Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 3, pp. 1560-1571. GLASBRENNER, Michael - VOGLER, Sigurd - OCHSENFELD, Christian. Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 150, no. 2, pp. DAS, Dharitri - DUTTA, Snigdha - DOWERAH, Dikshita - DEKA, Ramesh Chandra. Unveiling the Role of Hydrogen Bonding and g-Tensor in the Interaction of Ru-Bis-DMSO with Amino Acid Residue and Human Serum Albumin. In JOURNAL OF PHYSICAL CHEMISTRY B. ISSN 1520-6106, 2020, vol. 124, no. 30, pp. 6459-6474. 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Quasi-Relativistic Calculation of EPR ig/i Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, APR 12 2022, vol. 18, no. 4, p. 2246-2266. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01175. KESHAVARZ, F. - KADEK, M. - BARBIELLINI, B. - BANSIL, A. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. In CONDENSED MATTER. ISSN 2410-3896, MAR 2022, vol. 7, no. 1. Dostupné na: https://doi.org/10.3390/condmat7010008. 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. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2010 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1016/j.cplett.2010.01.077 
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) 2010 2009 2.291 Q2 1.241 Q1
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