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Accurate X-ray absorption spectra near L- and M-edges from relativistic four-component damped response time-dependent density functional theory
Title Accurate X-ray absorption spectra near L- and M-edges from relativistic four-component damped response time-dependent density functional theory Author Konečný Lukáš Co-authors Vícha Jan Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Ruud Kenneth Repiský Michal Source document Inorganic Chemistry. Vol. 61, no. 2 (2022) p. 830-846 Language eng - English Country US - United States of America URL URL link Document kind rozpis článkov z periodík (rbx) Citations NASCIMENTO, Daniel R. - GOVIND, Niranjan. Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, vol. 24, no. 24, pp. 14680-14691. ISSN 1463-9076. Available on: https://doi.org/10.1039/d2cp01132h. FRATELORETO, Federico - TAVANI, Francesco - DI BERTO MANCINI, Marika - DEL GIUDICE, Daniele - CAPOCASA, Giorgio - KIEFFER, Isabelle - LANZALUNGA, Osvaldo - DI STEFANO, Stefano - D'ANGELO, Paola. Following a Silent Metal Ion: A Combined X-ray Absorption and Nuclear Magnetic Resonance Spectroscopic Study of the Znsup2+/supCation Dissipative Translocation between Two Different Ligands. In Journal of Physical Chemistry Letters, 2022-06-23, 13, 24, pp. 5522-5529. Dostupné na: https://doi.org/10.1021/acs.jpclett.2c01468. HERBERT, J.M. - ZHU, Y. - ALAM, B. - OJHA, A.K. Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 14 2023, vol. 19, no. 19, p. 6745-6760. Dostupné na: https://doi.org/10.1021/acs.jctc.3c00673. KEHRY, M. - KLOPPER, W. - HOLZER, C. Robust relativistic many-body Green's function based approaches for assessing core ionized and excited states. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUL 28 2023, vol. 159, no. 4. Dostupné na: https://doi.org/10.1063/5.0160265. MISAEL, W.A. - GOMES, A.S.P. Core Excitations of Uranyl in Cssub2/subUOsub2/subClsub4/sub from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations. In INORGANIC CHEMISTRY. ISSN 0020-1669, JUL 11 2023, vol. 62, no. 29, p. 11589-11601. Dostupné na: https://doi.org/10.1021/acs.inorgchem.3c01302. ROGVALL, J. - SINGH, R. - VACHER, M. - LUNDBERG, M. Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, APR 12 2023, vol. 25, no. 15, p. 10447-10459. Dostupné na: https://doi.org/10.1039/d2cp05671b. KLEIN, I.M. - KROTZ, A. - LEE, W.S. - MICHELSEN, J.M. - CUSHING, S.K. iAb/ii Initio/i Calculations of XUV Ground and Excited States for First- Row Transition Metal Oxides. In JOURNAL OF PHYSICAL CHEMISTRY C. ISSN 1932-7447, JAN 5 2023, vol. 127, no. 2, p. 1077-1086. Dostupné na: https://doi.org/10.1021/acs.jpcc.2c06548. PRANGE, M.P. - GOVIND, N. - STINIS, P. - ILTON, E.S. - HOWARD, A.A. Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, DEC 24 2024, vol. 129, no. 1, p. 346-355. Dostupné na: https://doi.org/10.1021/acs.jpca.4c05612. BAGUS, P.S. - NELIN, C.J. - SCHACHERL, B. - VITOVA, T. - POLLY, R. Bonding and Interactions in UO2 SUP2+/SUP for Ground and Core Excited States: Extracting Chemistry from Molecular Orbital Calculations. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, SEP 11 2024, vol. 128, no. 38, p. 8024-8034. Dostupné na: https://doi.org/10.1021/acs.jpca.4c03555. LEE, J.H. - URDANIZ, C. - REALE, S. - NOH, K.J. - KRYLOV, D. - DOLL, A. - COLAZZO, L. - BAE, Y.J. - WOLF, C. - DONATI, F. Interpreting x-ray absorption spectra of vanadyl phthalocyanines spin qubit candidates using a machine learning assisted approach. In PHYSICAL REVIEW B. ISSN 2469-9950, JUN 20 2024, vol. 109, no. 23. Dostupné na: https://doi.org/10.1103/PhysRevB.109.235427. PAK, S. - NASCIMENTO, D.R. The role of the coupling matrix elements in time-dependent density functional theory on the simulation of core-level spectra of transition metal complexes. In ELECTRONIC STRUCTURE. ISSN 2516-1075, MAR 1 2024, vol. 6, no. 1. Dostupné na: https://doi.org/10.1088/2516-1075/ad2693. FRANSSON, T. - PETTERSSON, L.G.M. Evaluating the Impact of the Tamm-Dancoff Approximation on X-ray Spectrum Calculations. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, FEB 22 2024, vol. 20, no. 5, p. 2181-2191. Dostupné na: https://doi.org/10.1021/acs.jctc.3c01341. 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 2022 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1021/acs.inorgchem.1c02412 
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File name Access Size Downloaded Type License Accurate X‑ray absorption spectra near L- and M‑edges from relativistic four-component damped response time-dependent density functional theory.pdf Neprístupný/archív 4.7 MB 1 Publisher's version 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) 2022 2021 5.436 Q1 1.121 Q1
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