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Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
Title Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies Author Konečný Lukáš Co-authors Kádek Marius Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Ruud Kenneth Repiský Michal Source document Journal of Chemical Physics. Vol. 149, no. 20 (2018), art. no. 204104, p. 1-9 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations MATTIAT, J. - LUBER, S. Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence. In CHEMICAL PHYSICS. ISSN 0301-0104, 2019, vol. 527, no., pp. DE SANTIS, Matteo - STORCHI, Loriano - BELPASSI, Leonardo - QUINEY, Harry M. - TARANTELLI, Francesco. PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 4, pp. 2410-2429. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00053. BELPASSI, Leonardo - DE SANTIS, Matteo - QUINEY, Harry M. - TARANTELLI, Francesco - STORCHI, Loriano. BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 152, no. 16, pp. Dostupné na: https://doi.org/10.1063/5.0002831. DE SANTIS, Matteo - BELPASSI, Leonardo - JACOB, Christoph R. - GOMES, Andre Severo Pereira - TARANTELLI, Francesco - VISSCHER, Lucas - STORCHI, Loriano. Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5695-5711. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00603. LIU, Junzi - CHENG, Lan. Relativistic coupled-cluster and equation-of-motion coupled-cluster methods. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2021, vol. 11, no. 6, pp. Dostupné na: https://doi.org/10.1002/wcms.1536. MATTIAT, Johann - LUBER, Sandra. Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods. In HELVETICA CHIMICA ACTA. ISSN 0018-019X, 2021, vol. 104, no. 12, pp. Dostupné na: https://doi.org/10.1002/hlca.202100154. SUN, Shichao - STETINA, Torin F. - ZHANG, Tianyuan - LI, Xiaosong. On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartree-Fock Calculations. In ACS Symposium Series, 2021-01-01, 1388, pp. 207-218. ISSN 00976156. Dostupné na: https://doi.org/10.1021/bk-2021-1388.ch010. MONTI, M. - STENER, M. - ASCHI, M. A computational approach for modeling electronic circular dichroism of solvated chromophores. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, NOV 15 2022, vol. 43, no. 30, p. 2023-2036. Dostupné na: https://doi.org/10.1002/jcc.27001. MATTIAT, J. - LUBER, S. Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 13 2022, vol. 18, no. 9, p. 5513-5526. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00644. YE, L.F. - WANG, H. - ZHANG, Y. - LIU, W.J. Self-adaptive real-time time-dependent density functional theory for x-ray absorptions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 21 2022, vol. 157, no. 7. Dostupné na: https://doi.org/10.1063/5.0106250. 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 2018 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1063/1.5051032 
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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) 2018 2017 2.843 Q2 1.252 Q1
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