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Electron-spin structure and metal-ligand bonding in open-shell systems from relativistic EPR and NMR: A case study of square-planar iridium catalysts
Title Electron-spin structure and metal-ligand bonding in open-shell systems from relativistic EPR and NMR: A case study of square-planar iridium catalysts Author Bora Pankaj L. Co-authors Novotný Jan Ruud Kenneth Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Marek Radek Source document Journal of Chemical Theory and Computation. Vol. 15, no. 1 (2019), p. 201-214 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations DE, Siddhartha - FLAMBARD, Alexandrine - GARNIER, Delphine - HERSON, Patrick - KOEHLER, Frank H. - MONDAL, Abhishake - COSTUAS, Karine - GILLON, Beatrice - LESCOUEZEC, Rodrigue - LE GUENNIC, Boris - GENDRON, Frederic. Probing the Local Magnetic Structure of the [Fe-III(Tp)(CN)(3)](-) Building Block Via Solid-State NMR Spectroscopy, Polarized Neutron Diffraction, and First-Principle Calculations. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2019, vol. 25, no. 52, pp. 12120-12136. 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. CASTRO, Abril C. - SWART, Marcel. Recent Advances in Computational NMR Spectrum Prediction. In COMPUTATIONAL TECHNIQUES FOR ANALYTICAL CHEMISTRY AND BIOANALYSIS, 2021, vol. 20, no., pp. 41-68. KUPKA, Teobald. Theory and computation of nuclear shielding. In Nuclear Magnetic Resonance, 2021-01-01, 46, pp. 1-33. ISSN 03059804. Dostupné na: https://doi.org/10.1039/9781788010665-00001. LV, LingLing - YUAN, Kun - ZHAO, TianYu - LI, HuiXue - WANG, YongCheng. Theoretical Studies on the Photophysical Properties of the Ag(I) Complex for Thermally Activated Delayed Fluorescence Based on TD-DFT and Path Integral Dynamic Approaches. In ACS OMEGA. ISSN 2470-1343, 2022, vol. 7, no. 8, pp. Dostupné na: https://doi.org/10.1021/acsomega.2c00036. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2019 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1021/acs.jctc.8b00914 
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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) 2019 2018 5.313 Q1 2.236 Q1
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