Izvorni znanstveni rad

• 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

  doipubs.acs.orgfulir.irb.hr

• 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

  doiwww.mdpi.comdoi.orgfulir.irb.hr

• 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

  doiroyalsocietypublishing.orgdoi.org

• 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

  doipubs.acs.orgdoi.org

• 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

  doiwww.sciencedirect.comdoi.orgfulir.irb.hr

• Grisanti, Luca ; Sapunar, Marin ; Hassanali, Ali ; Došlić, Nađa | Toward Understanding Optical Properties of Amyloids: A Reaction Path and Nonadiabatic Dynamics Study // Journal of the American Chemical Society, 142 (2020), 42; 18042-18049. doi: 10.1021/jacs.0c07134

  doipubs.acs.orgdoi.org

• Sapunar, Marin ; Ayari, Tarek ; Došlić, Nađa | Comparative study of the photodynamics of malonaldehyde and acetylacetone // Chemical Physics, 515 (2018), 622-627. doi: 10.1016/j.chemphys.2018.07.042

  doidoi.orgwww.sciencedirect.com

• Xie, Weiwei ; Sapunar, Marin ; Došlić, Nađa ; Sala, Matthieu ; Domcke, Wolfgang | Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine // The Journal of chemical physics, 150 (2019), 15; 154119, 12. doi: 10.1063/1.5084961

  doiaip.scitation.orgdoi.org

• Sapunar, Marin ; Piteša, Tomislav ; Davidović, Davor ; Došlić, Nađa | Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps // Journal of chemical theory and computation, 15 (2019), 6; 3461-3469. doi: 10.1021/acs.jctc.9b00235

  doipubs.acs.orgdoi.org

• Knežević, Anamarija ; Sapunar, Marin ; Buljan, Anđela ; Dokli, Irena ; Hameršak, Zdenko ; Kontrec, Darko ; Lesac, Andreja | Fine-tuning effect of p–p interactions on the stability of the NTB phase // Soft matter, 14 (2018), 8466-8474. doi: 10.1039/c8sm01569d

  doipubs.rsc.org

• Squibb, R. J. ; Sapunar, Marin ; Ponzi, A. ; Richter, R. ; Kivimäki, A. ; Plekan, O. ; Finetti, P. ; Sisourat, N. ; Zhaunerchyk, V. ; Marchenko, T. et al. | Acetylacetone photodynamics at a seeded free-electron laser // Nature communications, 9 (2018), 1; 63, 7. doi: 10.1038/s41467-017-02478-0

  doiwww.nature.comfulir.irb.hr

• Knežević, Anamarija ; Dokli, Irena ; Sapunar, Marin ; Šegota, Suzana ; Baumeister, Ute ; Lesac, Andreja | Induced smectic phase in binary mixture of twist- bend nematogens // Beilstein journal of nanotechnology, 9 (2018), 1297, 11. doi: 10.3762/bjnano.9.122

  doiwww.beilstein-journals.org

• Thisuwan, Jittima ; Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Sagarik, Kritsana ; Došlić, Nađa | Photochemical deactivation pathways of microsolvated hydroxylamine // Journal of photochemistry and photobiology. A, Chemistry, 328 (2016), 10-15. doi: 10.1016/j.jphotochem.2016.03.005

  doiwww.sciencedirect.com

• Ponzi, Aurora ; Sapunar, Marin ; Angeli, Celestino ; Cimiraglia, Renzo ; Došlić, Nađa ; Decleva, Piero | Photoionization of furan from the ground and excited electronic states // The Journal of chemical physics, 144 (2016), 8; 084307, 12. doi: 10.1063/1.4941608

  doiaip.scitation.org

• Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Ponzi, Aurora ; Decleva, Piero ; Došlić, Nađa | Exploration of excited state deactivation pathways of adenine monohydrates // The journal of physical chemistry. A, 119 (2015), 43; 10637-10644. doi: 10.1021/acs.jpca.5b07496

  doipubs.acs.org

• Sapunar, Marin ; Ponzi, Aurora ; Chaiwongwattana, Sermsiri ; Mališ, Momir ; Prlj, Antonio ; Decleva, Piero ; Došlić, Nađa | Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study // PCCP. Physical chemistry chemical physics, 17 (2015), 29; 19012-19020. doi: 10.1039/C5CP02100F

  doipubs.rsc.org

• Kallay, Nikola ; Preočanin, Tajana ; Sapunar, Marin ; Namjesnik, Danijel | Common surface potential of two different crystal planes // Surface innovations, 2 (2013), 3; 142-150. doi: 10.1680/si.13.00029

  doiwww.icevirtuallibrary.comdx.doi.org

Ostalo

• Sapunar, Marin ; Domcke, Wolfgang ; Došlić, Nađa | UV absorption spectra of DNA bases in the 350– 190 nm range: assignment and state specific analysis of solvation effects // PCCP. Physical chemistry chemical physics, 21 (2019), 41; 22782-22793. doi: 10.1039/c9cp04662c

  doipubs.rsc.org

• 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

  doilink.springer.comdoi.org

Sažetak izlaganja sa skupa

• 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

• Preočanin, Tajana ; Sapunar, Marin ; Namjesnik, Danijel ; Kallay, Nikola | Utjecaj međupovršinske vode na električna svojstva površina metalnih oksida // Knjiga sažetaka: 23. Skup kemičara i kemijskih inženjera. | Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2013. str. 122-122

Neobjavljeni prilog sa skupa

• 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

• 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

• 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

• Lesac, Andreja ; Knežević, Anamarija ; Sapunar, Marin ; Buljan, Anđela ; Dokli, Irena | The Effect of p–p Interactions on Stability of the NTB phase // 27th International Liquid Crystal Conference (ILCC 2018) | Kyoto, Japan, 22.07.2018-27.07.2018