Počet záznamov: 1
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
Názov Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems Autor Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Spoluautori Cherry Peter 1986 SAVANOCH - Ústav anorganickej chémie SAV Repiský Michal Zdroj.dok. Journal of Chemical Physics. Vol. 151, no. 18 (2019), p. 184111-1-184111-14 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy DESMARAIS, Jacques K. - FLAMENT, Jean-Pierre - ERBA, Alessandro. Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. In PHYSICAL REVIEW B. ISSN 2469-9950, 2020, vol. 101, no. 23, pp. Dostupné na: https://doi.org/10.1103/PhysRevB.101.235142. 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. SUN, Shichao - LI, Xiaosong. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 7, pp. 4533-4542. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00287. MOITRA, Torsha - KARAK, Pijush - CHAKRABORTY, Sayantani - RUUD, Kenneth - CHAKRABARTI, Swapan. Behind the scenes of spin-forbidden decay pathways in transition metal complexes. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2021, vol. 23, no. 1, pp. 59-81. Dostupné na: https://doi.org/10.1039/d0cp05108j. GHIASI, Reza - ZANDIYEH, Zohreh. Theoretical study of the influence of solvent polarity on the P-31 and C-13 NMR parameters of the Ru(PH3)(4)(eta(2)-benzyne) complex. In INORGANIC CHEMISTRY COMMUNICATIONS. ISSN 1387-7003, 2021, vol. 124, no., pp. Dostupné na: https://doi.org/10.1016/j.inoche.2020.108412. MELL, Bernd - RUST, Joerg - LEHMANN, Christian W. - BERGER, Raphael J. F. - OTTE, Daniela - ERTL, Martin - MONKOWIUS, Uwe - MOHR, Fabian. Arylamidoethyl-Functionalized Imidazolium Salts: Precursors for Dianionic [C,N,C](2-) Carbene Ligands at a Platinum Center. In ORGANOMETALLICS. ISSN 0276-7333, 2021, vol. 40, no. 7, pp. 890-898. Dostupné na: https://doi.org/10.1021/acs.organomet.1c00013. DESMARAIS, Jacques K. - ERBA, Alessandro - FLAMENT, Jean-Pierre - KIRTMAN, Bernard. Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 8, pp. 4712-4732. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00460. LI, Zhendong. Structured Eigenvalue Problems in Electronic Structure Methods from a Unified Perspective. In CHINESE JOURNAL OF CHEMICAL PHYSICS. ISSN 1674-0068, 2021, vol. 34, no. 5, pp. 525-531. Dostupné na: https://doi.org/10.1063/1674-0068/cjcp2107119. HOLZER, Christof - PAUSCH, Ansgar - KLOPPER, Wim. The GW/BSE Method in Magnetic Fields. In FRONTIERS IN CHEMISTRY. ISSN 2296-2646, 2021, vol. 9, no., pp. Dostupné na: https://doi.org/10.3389/fchem.2021.746162. PU, Zhichen - ZHANG, Ning - JIANG, Hong - XIAO, Yunlong. Approach for noncollinear GGA kernels in closed-shell systems. In PHYSICAL REVIEW B. ISSN 2469-9950, 2022, vol. 105, no. 3, pp. Dostupné na: https://doi.org/10.1103/PhysRevB.105.035114. HOLZER, C. - FRANZKE, Y.J. - PAUSCH, A. Current density functional framework for spin-orbit coupling. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2022, vol. 157, no. 20. Dostupné na: https://doi.org/10.1063/5.0122394. 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. PAUSCH, A. - HOLZER, C. - KLOPPER, W. Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JUN 14 2022, vol. 18, no. 6, p. 3747-3758. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00232. NASCIMENTO, D.R. - GOVIND, N. Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, JUN 22 2022, vol. 24, no. 24, p. 14680-14691. Dostupné na: https://doi.org/10.1039/d2cp01132h. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2019 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1063/1.5121713 
článok
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
Počet záznamov: 1