Pregled po CROSBI profilu: Marin Sapunar (CROSBI Profil: 34161, MBZ: 362221, ORCID: 0000-0002-5717-1930)
Pronađeno 24 radova
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1.What Can We Learn by Comparing Surface Hopping Algorithms? // Computational Chemistry Day 2022 : Book of Abstracts
Zagreb, Hrvatska, 2022. str. 26-26 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni) -
2.What Can We Learn by Comparing Surface Hopping Algorithms? // 18th Central European Symposium on Theoretical Chemistry 2022 : Program and Book of Abstracts
Balatonszárszó, Mađarska, 2022. str. 93-93 (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
3.Discrimination of Excited States of Acetylacetone through Theoretical Molecular-Frame Photoelectron Angular Distributions // Molecules, 27 (2022), 6; 1811, 12 doi:10.3390/molecules27061811 (domaća recenzija, članak, znanstveni)
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4.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 (međunarodna recenzija, članak, znanstveni)
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5.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), 2021. (predavanje, neobjavljeni rad, znanstveni) -
6.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), 2021. (predavanje, neobjavljeni rad, znanstveni) -
7.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 (međunarodna recenzija, članak, znanstveni)
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8.Efficient update of determinants for many- electron wave function overlaps // Computer physics communications, 258 (2021), 107521, 14 doi:10.1016/j.cpc.2020.107521 (međunarodna recenzija, članak, znanstveni)
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9.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 (međunarodna recenzija, članak, ostalo)
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10.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 (međunarodna recenzija, članak, znanstveni)
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11.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 (međunarodna recenzija, članak, ostalo)
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12.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 (međunarodna recenzija, članak, znanstveni)
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13.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 (međunarodna recenzija, članak, znanstveni)
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14.Comparative study of the photodynamics of malonaldehyde and acetylacetone // Chemical physics, 515 (2018), 622-627 doi:10.1016/j.chemphys.2018.07.042 (međunarodna recenzija, članak, znanstveni)
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15.The Effect of p–p Interactions on Stability of the NTB phase // 27th International Liquid Crystal Conference (ILCC2018)
Kyoto, Japan, 2018. (poster, međunarodna recenzija, neobjavljeni rad, znanstveni) -
16.Fine-tuning effect of p–p interactions on the stability of the NTB phase // Soft matter, 14 (2018), 8466-8474 doi:10.1039/c8sm01569d (međunarodna recenzija, članak, znanstveni)
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17.Acetylacetone photodynamics at a seeded freeelectron laser // Nature Communications, 9 (2018), 1; 63, 7 doi:10.1038/s41467-017-02478-0 (međunarodna recenzija, članak, znanstveni)
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18.Induced smectic phase in binary mixture of twist- bend nematogens // Beilstein Journal of Nanotechnology, 9 (2018), 1297, 11 doi:10.3762/bjnano.9.122 (međunarodna recenzija, članak, znanstveni)
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19.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 (međunarodna recenzija, članak, znanstveni)
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20.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 (međunarodna recenzija, članak, znanstveni)
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21.Exploration of excited state deactivation pathways of adenine monohydrates // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 119 (2015), 43; 10637-10644 doi:10.1021/acs.jpca.5b07496 (međunarodna recenzija, članak, znanstveni)
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22.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 (međunarodna recenzija, članak, znanstveni)
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23.Common surface potential of two different crystal planes // Surface innovations, 2 (2013), 3; 142-150 doi:10.1680/si.13.00029 (međunarodna recenzija, članak, znanstveni)
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24.Utjecaj međupovršinske vode na električna svojstva površina metalnih oksida // Knjiga sažetaka: 23. Skup kemičara i kemijskih inženjera / Hadžiev, Andrea ; Blažeković, Zdenko (ur.).
Zagreb: HDKI / Kemija u industriji, 2013. str. 122-122 (poster, domaća recenzija, sažetak, znanstveni)
