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Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Názov Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks Autor Cherry Peter 1986 SAVANOCH - Ústav anorganickej chémie SAV Spoluautori Komorovský Stanislav 1982 ORCID Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Zdroj.dok. Molecular Physics. Vol. 115, no. 1-2 (2017), p. 75-89 Jazyk dok. eng - angličtina Krajina GB - Veľká Británia Druh dok. rozpis článkov z periodík (rbx) Ohlasy SINGH, Saurabh Kumar - ATANASOV, Mihail - NEESE, Frank. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 9, pp. 4662-4677. DESMARAIS, Jacques K. - FLAMENT, Jean-Pierre - ERBA, Alessandro. Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 7, pp. 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. STEIN, Matthias. Anisotropic magnetic spin interactions of transition metal complexes and metalloenzymes from spectroscopy and quantum chemistry. In Challenges and Advances in Computational Chemistry and Physics, 2019-01-01, 29, pp. 35-64. ISSN 25424491. Available on: https://doi.org/10.1007/978-3-030-11714-6_2. SHIN, Jeongcheol - GWON, Suyeon - KIM, Samhwan - LEE, Jiseon - PARK, Kiyoung. Correlation between the C-C Cross-Coupling Activity and C-to-Ni Charge Transfer Transition of High-Valent Ni Complexes. In JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. ISSN 0002-7863, 2020, vol. 142, no. 9, pp. 4173-4183. Dostupné na: https://doi.org/10.1021/jacs.9b10405. TRAN, V. A. - NEESE, F. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 5, pp. Dostupné na: https://doi.org/10.1063/5.0013799. ZHOU, Chen - WU, Dihua - GAGLIARDI, Laura - TRUHLAR, Donald G. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 8, pp. 5050-5063. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00208. FRANZKE, Y.J. - YU, J.M. 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. TABRIZI, S.G. - RODRíGUEZ-GUZMáN, R. - JIMéNEZ-HOYOS, C.A. Calculation of molecular g-tensors by sampling spin orientations of generalised Hartree-Fock states. In MOLECULAR PHYSICS. ISSN 0026-8976, MAR 4 2023, vol. 121, no. 5. Dostupné na: https://doi.org/10.1080/00268976.2023.2192820. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2017 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1080/00268976.2016.1191688 
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Názov súboru Prístup Veľkosť Stiahnuté Typ Licence Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks.pdf Neprístupný/archív 1.5 MB 0 Vydavateľská verzia 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) 2017 2016 1.870 Q2 0.820 Q1
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