RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules von Kochetov, Vladislav, Bokarev, Sergey I

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Theoretical X‐ray spectroscopy of transition metal compounds von Bokarev, Sergey I., Kühn, Oliver

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2p x-ray absorption spectroscopy of 3d transition metal systems von de Groot, Frank M.F., Elnaggar, Hebatalla, Frati, Federica, Wang, Ru-pan, Delgado-Jaime, Mario U., van Veenendaal, Michel, Fernandez-Rodriguez, Javier, Haverkort, Maurits W., Green, Robert J., van der Laan, Gerrit, Kvashnin, Yaroslav, Hariki, Atsushi, Ikeno, Hidekazu, Ramanantoanina, Harry, Daul, Claude, Delley, Bernard, Odelius, Michael, Lundberg, Marcus, Kuhn, Oliver, Bokarev, Sergey I., Shirley, Eric, Vinson, John, Gilmore, Keith, Stener, Mauro, Fronzoni, Giovanna, Decleva, Piero, Kruger, Peter, Retegan, Marius, Joly, Yves, Vorwerk, Christian, Draxl, Claudia, Rehr, John, Tanaka, Arata

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Multi-reference protocol for (auto)ionization spectra: Application to molecules von Grell, Gilbert, Bokarev, Sergey I.

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Probing the molecular structure of aqueous triiodide via X-ray photoelectron spectroscopy and correlated electron phenomena von Ahsan, Md Sabbir, Kochetov, Vladislav, Hein, Dennis, Bokarev, Sergey I., Wilkinson, Iain

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Effect of chemical structure on the ultrafast spin dynamics in core-excited states von Kochetov, Vladislav, Wang, Huihui, Bokarev, Sergey I.

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Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators von Romig, Thies, Kochetov, Vladislav, Bokarev, Sergey I.

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Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes? von Zobel, J. Patrick, Kruse, Ayla, Baig, Omar, Lochbrunner, Stefan, Bokarev, Sergey I, Kühn, Oliver, González, Leticia, Bokareva, Olga S

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Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation von Tenorio, Bruno Nunes Cabral, Voß, Torben Arne, Bokarev, Sergey I., Decleva, Piero, Coriani, Sonia

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State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations von Bokarev, Sergey I, Dantz, Marcus, Suljoti, Edlira, Kühn, Oliver, Aziz, Emad F

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Computing photoelectron spectra employing unique continuum functions von Marx, Tobias, Bokarev, Sergey I.

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Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems von Bokareva, Olga S, Grell, Gilbert, Bokarev, Sergey I, Kühn, Oliver

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A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates von Kaiser, Andy, Daoud, Razan E., Aquilante, Francesco, Kühn, Oliver, De Vico, Luca, Bokarev, Sergey I.

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Valence and Core Photoelectron Spectra of Aqueous I3- from Multi-Reference Quantum Chemistry von Kochetov, Vladislav, Ahsan, Md Sabbir, Hein, Dennis, Wilkinson, Iain, Bokarev, Sergey I

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Quasi-classical approaches to vibronic spectra revisited von Karsten, Sven, Ivanov, Sergei D., Bokarev, Sergey I., Kühn, Oliver

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Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling von Grell, Gilbert, Bokarev, Sergey I, Winter, Bernd, Seidel, Robert, Aziz, Emad F, Aziz, Saadullah G, Kühn, Oliver

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Simulating vibronic spectra via Matsubara-like dynamics: Coping with the sign problem von Karsten, Sven, Ivanov, Sergei D., Bokarev, Sergey I., Kühn, Oliver

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Solvation and speciation of cobalt(II). A theoretical X-ray absorption and RIXS study von Allehyani, Basmah H., Hassan, Walid I., Aziz, Saadullah G., Hilal, Rifaat H., Kühn, Oliver, Bokarev, Sergey I.

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Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X‑ray Spectroscopic Study von Engel, Nicholas, Bokarev, Sergey I, Suljoti, Edlira, Garcia-Diez, Raul, Lange, Kathrin M, Atak, Kaan, Golnak, Ronny, Kothe, Alexander, Dantz, Marcus, Kühn, Oliver, Aziz, Emad F

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Experimental and theoretical study of the operation of longitudinal sidewalls in reinforced concrete superstructures von Bokarev, Sergey, Efimov, Stefan

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