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Tokić, Nina ; Piteša, Tomislav ; Sapunar, Marin ; Došlić, Nađa
What Can We Learn by Comparing Surface Hopping Algorithms? // Computational Chemistry Day 2022 : Book of Abstracts. Zagreb: Institut Ruđer Bošković, 2022. str. 26-26 |
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Travnikova, Oksana ; Piteša, Tomislav ; Ponzi, Aurora ; Sapunar, Marin ; Squibb, Richard James ; Richter, Robert ; Finetti, Paola; DiFraia, Michele; DeFanis, Alberto ; Mahne, Nicola et al.
Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene: Identifying the True Reactive State // Journal of the American Chemical Society, 144 (2022), 48; 21878-21886. doi: 10.1021/jacs.2c06296 |
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Tokić, Nina ; Piteša, Tomislav ; Sapunar, Marin ; Došlić, Nađa
What Can We Learn by Comparing Surface Hopping Algorithms? // 18th Central European Symposium on Theoretical Chemistry
Balatonszárszó, Mađarska, 07.09.2022-10.09.2022 |
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Coonjobeeharry, J. ; Spinlove, K. E. ; Sanz Sanz, C. ; Sapunar, Marin ; Došlić, Nađa ; Worth, G. A.
Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods // Philosophical transactions - Royal Society. Mathematical, physical and engineering sciences, 380 (2022), 2223; 20200386, 17. doi: 10.1098/rsta.2020.0386 |
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Ponzi, Aurora ; Sapunar, Marin ; Došlić, Nađa ; Decleva, Piero
Discrimination of Excited States of Acetylacetone through Theoretical Molecular-Frame Photoelectron Angular Distributions // Molecules, 27 (2022), 6; 1811, 12. doi: 10.3390/molecules27061811 |
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Alonso-Jordá, Pedro ; Davidović, Davor ; Sapunar, Marin ; Herrero, José R. ; Quintana- Ortí, Enrique S.
Efficient update of determinants for many- electron wave function overlaps // Computer physics communications, 258 (2021), 107521, 14. doi: 10.1016/j.cpc.2020.107521 |
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Piteša, Tomislav ; Sapunar, Marin ; Ponzi, Aurora ; Gelin, Maxim ; Došlić, Nađa ; Domcke, Wolfgang ; Decleva, Piero
Mixed quantum-classical approach to the simulation and assignment of the time-resolved photoelectron spectra // MD-GAS COST Action (CA18212): 2nd General Meeting
Virtualno (online), 04.10.2021-08.10.2021 |
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Piteša, Tomislav ; Sapunar, Marin ; Ponzi, Aurora ; Gelin, Maxim ; Došlić, Nađa ; Domcke, Wolfgang ; Decleva, Piero
Ab initio simulation oftime-resolved photoelectron spectra by the classical doorway-window approach: a case study of B2u(ππ∗)-excited pyrazine // Light Induced Processes in Physical, Chemical, and Biological Systems
Virtualno (online), 09.06.2021-10.06.2021 |
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Piteša, Tomislav ; Sapunar, Marin ; Ponzi, Aurora ; Gelin, Maxim ; Došlić, Nađa ; Domcke, Wolfgang ; Decleva, Piero
Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine // Journal of chemical theory and computation, 17 (2021), 8; 5098-5109. doi: 10.1021/acs.jctc.1c00396 |
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Ponzi, Aurora ; Sapunar, Marin ; Došlić, Nađa ; Decleva, Piero
Photoionization of pyrrole from the B_2 state: a computational study on the effects of Rydberg–valence mixing // Theoretical chemistry accounts, 139 (2020), 8; 137, 8. doi: 10.1007/s00214-020-02649-1 |
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