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Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
Title Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations Author Konečný Lukáš Co-authors Repiský Michal Ruud Kenneth Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Source document Journal of Chemical Physics. Vol. 151, no. 19 (2019), art. no. 194112 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations NIEMEYER, Niklas - TOELLE, Johannes - NEUGEBAUER, Johannes. Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 5, pp. 3104-3120. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00125. FEDOTOV, Daniil A. - CORIANI, Sonia - HAETTIG, Christof. Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2021, vol. 154, no. 12, pp. Dostupné na: https://doi.org/10.1063/5.0042759. KESHAVARZ, Fatemeh - KADEK, Marius - BARBIELLINI, Bernardo - BANSIL, Arun. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. In CONDENSED MATTER. ISSN 2410-3896, 2022, vol. 7, no. 1, pp. Dostupné na: https://doi.org/10.3390/condmat7010008. 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. CREUTZBERG, J. - HEDEGåRD, E.D. Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, MAY 13 2022, vol. 18, no. 6, p. 3671-3686. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01249. NIEMEYER, N. - CARICATO, M. - NEUGEBAUER, J. Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, APR 21 2022, vol. 156, no. 15. Dostupné na: https://doi.org/10.1063/5.0088922. 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 10.1063/1.5128564 
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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 2.997 Q2 1.159 Q1
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