EasyWFO

• Easy Excited State Simulations Through Wave Function Overlaps - EasyWFO

  01.04.2026 - 31.03.2031 | 252,732.50 EUR

  CroRISIRB

• Quantum tunnel effect: dynamics of molecules with quantum nuclei - QuanTunMol

  18.01.2021 - 17.06.2025 | 104,059.25 EUR

  CroRIS

• Networks for professional training of young scientists in interdisciplinary research of innovative surfaces and materials - MIPoMat

  30.06.2015 - 29.09.2016 | 2,000,000.00 HRK

  CroRISIRB

Review article (scientific)

• Sapunar, Marin; Piteša, Tomislav; Prlj, Antonio; Došlić, Nađa | Nonadiabatic molecular dynamics with classical trajectories // Handbook of Electronic Structure Theory / Hochlaf, Majdi; Barone, Vincenzo (ur.). | Amsterdam: Elsevier Science, 2026. str. 61-82 . doi: 10.1016/b978-0-443-26596-9.00019-3

  doiwww.sciencedirect.com

Original scientific paper

• (Laserlab Europe) Sapunar, Marin; Antol, Ivana; Brusar, Vedran; Forjan, Mateo; Debnath, Prantic; Bogomolec, Marko; Kabacinski, Piotr; Zgrablić, Goran; Cannizzo, Andrea; Cerullo, Giulio et al. | The role of higher excited states in the photophysics and photochemistry of a BODIPY–phenol derivative // PCCP. Physical chemistry chemical physics, 28 (2026), 35; 21218-21229. doi: 10.1039/d6cp02044e

  doipubs.rsc.org

• Cvjetinović, Robert; Odavić, Jovan; Ćosić, Rajko; Sapunar, Marin; Došlić, Nađa | Initial conditions for surface hopping trajectories from the VSCF-Wigner distribution // The Journal of chemical physics, 164 (2026), 11; 114103, 11. doi: 10.1063/5.0320496

  doipubs.aip.orgfulir.irb.hrfulir.irb.hr

• Faccialà, Davide; Bonanomi, Matteo; Tenorio, Bruno Nunes Cabral; Avaldi, Lorenzo; Bolognesi, Paola; Callegari, Carlo; Coreno, Marcello; Coriani, Sonia; Decleva, Piero; Devetta, Michele et al. | Unraveling the Relaxation Dynamics of Uracil: Insights from Time-Resolved X-ray Photoelectron Spectroscopy // Journal of the American Chemical Society, 147 (2025), 34; 30694-30707. doi: 10.1021/jacs.5c04874

  doipubs.acs.orgfulir.irb.hr

• Sapunar, Marin; Meyer, Mackenzie; Ambalampitiya, Harindranath B.; Kushner, Mark J.; Mašín, Zdeněk | Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances // PCCP. Physical chemistry chemical physics, 26 (2024), 40; 26037-26050. doi: 10.1039/d4cp01911c

  doipubs.rsc.orgfulir.irb.hr

• Chang, Yi-Ping; Balciunas, Tadas; Yin, Zhong; Sapunar, Marin; Tenorio, Bruno N. C.; Paul, Alexander C.; Tsuru, Shota; Koch, Henrik; Wolf, Jean-Pierre; Coriani, Sonia et al. | Electronic dynamics created at conical intersections and its dephasing in aqueous solution // Nature physics, 21 (2024), 1; 137-145. doi: 10.1038/s41567-024-02703-w

  doiwww.nature.comfulir.irb.hr

• Tokić, Nina; Piteša, Tomislav; Prlj, Antonio; Sapunar, Marin; Došlić, Nađa | Advantages and Limitations of Landau-Zener Surface Hopping Dynamics // Croatica chemica acta, 97 (2024), 4; 205-215. doi: 10.5562/cca4133

  doiurn.nsk.hrhrcak.srce.hrfulir.irb.hr

• Ovad, Tomáš; Sapunar, Marin; Sršeň, Štěpán; Slavíček, Petr; Mašín, Zdeněk; Jones, Nykola C.; Hoffmann, Søren Vrønning; Ranković, Miloš; Fedor, Juraj | Excitation and fragmentation of the dielectric gas C4F7N: Electrons vs photons // The Journal of chemical physics, 158 (2023), 1; 014303, 10. doi: 10.1063/5.0130216

  doipubs.aip.orgpubs.aip.org

• 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.orgfulir.irb.hrfulir.irb.hrroyalsocietypublishing.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.orgfulir.irb.hrfulir.irb.hr

• 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

• 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

• 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

• 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.comfulir.irb.hrfulir.irb.hr

• 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

• 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.orgfulir.irb.hrfulir.irb.hr

• 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.orgfulir.irb.hrfulir.irb.hr

• 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

Other

• 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

• 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

Review article (scientific)

• Cigrang, Léon L. E.; Curchod, Basile F. E.; Ingle, Rebecca A.; Kelly, Aaron; Mannouch, Jonathan R.; Accomasso, Davide; Alijah, Alexander; Barbatti, Mario; Chebbi, Wiem; Došlić, Nadja et al. | Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics // The journal of physical chemistry. A, 129 (2025), 31; 7023-7050. doi: 10.1021/acs.jpca.5c02171

  doipubs.acs.orgfulir.irb.hr

Conference abstract

• 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: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2022. str. 26-26

  drive.google.com

• 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

Unpublished conference paper

• Basarić, Nikola; Antol, Ivana; Sapunar, Marin; Došlić, Nađa; Brusar, Vedran; Forjan, Mateo; Vdović, Silvije; Cannizzo, Andrea; Cerullo, Giulio; Paradžik, Mladen et al. | Higher excited state photochemistry of BODIPY: mechanistic study and applications in fluorescence labeling // Photochemistry Gordon Research Conference GRC- 2025 | Portland (ME), Sjedinjene Američke Države, 27.07.2025-01.08.2025

  www.grc.org

• 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

Doctoral thesis

• Sapunar, Marin | Toolkits for simulation and interpretation of photoinduced processes / Došlić, Nađa (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2021

  urn.nsk.hr

Master's thesis (university)

• Cvjetinović, Robert | Usporedba uzorkovanja faznog prostora iz harmoničke i anharmoničke Wignerove distribucije / Sapunar, Marin (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2025

  repozitorij.pmf.unizg.hr