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Page 1
ReSpect: Relativistic spectroscopy DFT program package.
J Chem Phys. 2020 May 14;152(18):184101. doi: 10.1063/5.0005094.
J Chem Phys. 2020.
PMID: 32414255
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy.
Moitra T, Konecny L, Kadek M, Rubio A, Repisky M.
Moitra T, et al. Among authors: kadek m.
J Phys Chem Lett. 2023 Feb 23;14(7):1714-1724. doi: 10.1021/acs.jpclett.2c03599. Epub 2023 Feb 9.
J Phys Chem Lett. 2023.
PMID: 36757216
Free PMC article.
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Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation.
Repisky M, Konecny L, Kadek M, Komorovsky S, Malkin OL, Malkin VG, Ruud K.
Repisky M, et al. Among authors: kadek m.
J Chem Theory Comput. 2015 Mar 10;11(3):980-91. doi: 10.1021/ct501078d. Epub 2015 Feb 9.
J Chem Theory Comput. 2015.
PMID: 26579752
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Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies.
Konecny L, Kadek M, Komorovsky S, Ruud K, Repisky M.
Konecny L, et al. Among authors: kadek m.
J Chem Phys. 2018 Nov 28;149(20):204104. doi: 10.1063/1.5051032.
J Chem Phys. 2018.
PMID: 30501232
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Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory.
Hauge E, Kristiansen HE, Konecny L, Kadek M, Repisky M, Pedersen TB.
Hauge E, et al. Among authors: kadek m.
J Chem Theory Comput. 2023 Nov 14;19(21):7764-7775. doi: 10.1021/acs.jctc.3c00727. Epub 2023 Oct 24.
J Chem Theory Comput. 2023.
PMID: 37874968
Free PMC article.
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X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix.
Kadek M, Konecny L, Gao B, Repisky M, Ruud K.
Kadek M, et al.
Phys Chem Chem Phys. 2015 Sep 21;17(35):22566-70. doi: 10.1039/c5cp03712c. Epub 2015 Aug 13.
Phys Chem Chem Phys. 2015.
PMID: 26268195
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Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties.
Konecny L, Kadek M, Komorovsky S, Malkina OL, Ruud K, Repisky M.
Konecny L, et al. Among authors: kadek m.
J Chem Theory Comput. 2016 Dec 13;12(12):5823-5833. doi: 10.1021/acs.jctc.6b00740. Epub 2016 Nov 15.
J Chem Theory Comput. 2016.
PMID: 27792323
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