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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 Ruud Kenneth Repiský Michal Source document Inorganic Chemistry. Vol. 61, no. 2 (2022) p. 830-846 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 DOI 10.1021/acs.inorgchem.1c02412 URL URL link 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 0 Publisher's version Title Relativistic linear damped-response time-dependent density functional theory Author Konečný Lukáš Co-authors Repiský Michal Vícha Jan Ruud Kenneth Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV Source document XIIIth Workshop on Modern Methods in Quantum Chemistry, Mariapfarr, Austria, March 01 - 06, 2020. P. 26. - Bratislava, Slovakia : Institute of Inorganic Chemistry, Slovak Academy of Sciences, 2020 / Malkina Oľga 1956 ; Workshop on Modern Methods in Quantum Chemistry Category AFG - Abstracts of papers from foreign conferences Year 2020 Title ReSpect: Relativistic spectroscopy DFT program package Author Repiský Michal Co-authors Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV Kádek Marius Konečný Lukáš Ekström Ulf Malkin Elena Kaupp Martin Ruud Kenneth Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV Source document Journal of Chemical Physics. Vol. 152, no. 18 (2020), p. 184101-1-184101-36 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 2020 DOI 10.1063/5.0005094 File name Access Size Downloaded Type License ReSpect_ Relativistic spectroscopy DFT program package.pdf Neprístupný/archív 4.9 MB 3 Publisher's version 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 Source document Journal of Chemical Physics. Vol. 151, no. 19 (2019), art. no. 194112 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 DOI 10.1063/1.5128564 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 Ruud Kenneth Repiský Michal Source document Journal of Chemical Physics. Vol. 149, no. 20 (2018), art. no. 204104, p. 1-9 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 DOI 10.1063/1.5051032 Title 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 Ruud Kenneth Repiský Michal Source document CESTC 2018. 16th Central European Symposium on Theoretical Chemistry, 9-12th September 2018, Srní, Czech Republic : book of abstracts. P. 65. - Prague, Czech Republic, 2018 ; CESTC 2018. Central European Symposium on Theoretical Chemistry Category GII - Other publications and documents which is not possible to categorize into classes/categories mentioned above Year 2018 Title Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties Author Konečný Lukáš Co-authors Kádek Marius Komorovský Stanislav 1982 Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Ruud Kenneth Repiský Michal Source document Journal of Chemical Theory and Computation. Vol. 12, no. 12 (2016), p. 5823-5833 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 2016 DOI 10.1021/acs.jctc.6b00740 File name Access Size Downloaded Type License Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation _ Application to the Calculation of Nonlinear Optical Properties.pdf Neprístupný/archív 520.7 KB 0 Publisher's version Title Calculation of non-linear optical properties from relativistic real-time time-dependent DFT Author Konečný Lukáš Co-authors Kádek Marius Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Ruud Kenneth Repiský Michal Source document JCS - 2015. 6th JCS international symposium on theoretical chemistry, Smolenice castle, Smolenice, october 11th - 15th, 2015. P. 73. - Bratislava, Slovakia : Institute of Inorganic Chemistry, Slovak Academy of Sciences, 2015 ; JCS - 2015 Category AFH - Abstracts of papers from domestic conferences Year 2015 Title Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation Author Repiský Michal Co-authors Konečný Lukáš Kádek Marius Komorovský Stanislav 1982 Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV Ruud Kenneth Source document Journal of Chemical Theory and Computation. Vol. 11, no. 3 (2015), p. 980-991 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 2015 DOI 10.1021/ct501078d File name Access Size Downloaded Type License Excitation energies from real-time propagation of the four component Dirac Kohn Sham equation.pdf Neprístupný/archív 1.2 MB 0 Publisher's version Title Electronic absorption spectra from 4-component real-time time-dependent DFT Author Konečný Lukáš Co-authors Kádek Marius Repiský Michal Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV Source document REHE-2014 : book of abstracts of the 11th international conference on relativistic effects in heavy-element chemistry and physics, Smolenice castle, Slovakia, september 20-24, 2014. - Bratislava : Institute of Inorganic Chemistry, Slovak Academy of Sciences, 2014 ; REHE-2014 Category AFHA - Abstracts of papers from international conferences in Slovakia Year 2014