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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. 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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