Pregled po projektu: Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike (LightMol) (MB: HRZZ-IP-2016-06-1142)
Pronađeno 54 radova
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1.Došlić, Tomislav; Taheri-Dehkordi, Meysam; Fath-Tabar, Gholam HosseinShortest perfect pseudomatchings in fullerene graphs // Applied mathematics and computation, 424 (2022), 127026, 11 (međunarodna recenzija, članak, znanstveni)
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2.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 (međunarodna recenzija, članak, znanstveni)
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3.Milovanović, Branislav; Novak, Jurica; Etinski, Mihajlo; Domcke, Wolfgang; Došlić, NađaOn the propensity of formation of cyclobutane dimers in face-to-face and face-to-back uracil stacks in solution // PCCP. Physical chemistry chemical physics, 24 (2022), 24; 14836-14845 doi:10.1039/d2cp00495j (međunarodna recenzija, članak, znanstveni)
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4.Došlić, TomislavCounting perfect star drawings // G - Slovak Journal for Geometry and Graphics, 18 (2021), 35; 11-20 (međunarodna recenzija, članak, znanstveni)
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5.Ali, Akbar; Došlić, TomislavMostar index: Results and perspectives // Applied mathematics and computation, 404 (2021), 126245, 19 doi:10.1016/j.amc.2021.126245 (međunarodna recenzija, članak, znanstveni)
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6.Došlić, TomislavRestricted 2-extendability of (3,6)-fullerenes // Discrete applied mathematics, 298 (2021), 1-6 doi:10.1016/j.dam.2021.03.010 (međunarodna recenzija, članak, znanstveni)
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7.Došlić, Tomislav; Réti, Tamás; Ali, AkbarOn the structure of graphs with integer Sombor indices // Discrete Mathematics Letters, 7 (2021), 1-4 doi:10.47443/dml.2021.0012 (međunarodna recenzija, članak, znanstveni)
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8.Gao, Fang; K. Xu, Kexiang; Došlić, TomislavOn the difference of Mostar index and irregularity of graphs // Bulletin of the Malaysian Mathematical Sciences Society, 44 (2021), 905-926 doi:10.1007/s40840-020-00991-y (međunarodna recenzija, članak, znanstveni)
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9.Réti, Tamas; Došlić, Tomislav; Ali, AkbarOn the Sombor index of graphs // Contributions to Mathematics, 3 (2021), 11-18 doi:10.47443/cm.2021.0006 (međunarodna recenzija, članak, znanstveni)
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10.Piteša, Tomislav; Sapunar, Marin; Ponzi, Aurora; Gelin, Maxim; Došlić, Nađa; Domcke, Wolfgang; Decleva, PieroMixed 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) -
11.Piteša, Tomislav; Sapunar, Marin; Ponzi, Aurora; Gelin, Maxim; Došlić, Nađa; Domcke, Wolfgang; Decleva, PieroAb 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) -
12.Piteša, Tomislav; Došlić, NađaAb initio simulation of time-resolved photoelectron spectra of B2u(ππ∗)-excited pyrazine from the surface hopping dynamics // Virtual Winter School on ComputationalChemistry
Virtualno (online), 2021. (predavanje, neobjavljeni rad, znanstveni) -
13.Piteša, Tomislav; Sapunar, Marin; Ponzi, Aurora; Gelin, Maxim; Došlić, Nađa; Domcke, Wolfgang; Decleva, PieroCombined 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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14.Milovanović, Branislav; Novak, Jurica; Etinski, Mihajlo; Domcke, Wolfgang; Došlić, NađaSimulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters // PCCP. Physical chemistry chemical physics, 23 (2021), 4; 2594-2604 doi:10.1039/D0CP05618A (međunarodna recenzija, članak, znanstveni)
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15.Eraković, Mihael; Cvitaš, Marko TomislavTunnelling splitting patterns in some partially deuterated water trimers // PCCP. Physical chemistry chemical physics, 23 (2021), 4240-4254 doi:10.1039/D0CP06135B (međunarodna recenzija, članak, znanstveni)
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16.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 (međunarodna recenzija, članak, znanstveni)
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17.Novak, Jurica; Mališ, Momir; Došlić, NađaOn the Possible Role of an Intermolecular Charge Transfer State in the Excitation of the Biologically Active Bond of the Retinal Chromophore-counterion Pair // Croatica chemica acta, 93 (2020), 4; 303-310 doi:10.5562/cca3748 (međunarodna recenzija, članak, znanstveni)
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18.Došlić, TomislavComputing Degeneracies of the Most Important Structures of Polycyclic Aromatic Hydrocarbons // Croatica chemica acta, 93 (2020), 4; 279-287 doi:10.5562/cca3752 (međunarodna recenzija, članak, znanstveni)
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19.Došlić, Tomislav; Hosseinzadeh, Mohammad Ali; Hossein-Zadeh, Samaneh; Iranmanesh, Ali; Rezakhanlou, FraydounOn generalized Zagreb indices of random graphs // MATCH : communications in mathematical and in computer chemistry, 84 (2020), 499-511 (međunarodna recenzija, članak, znanstveni)
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20.Došlić, Tomislav; Taheri-Dehkordi, Meysam; Fath-Tabar, Gholam HosseinPacking stars in fullerenes // Journal of mathematical chemistry, 58 (2020), 2223-2244 (međunarodna recenzija, članak, znanstveni)
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21.Došlić, TomislavAll pairs of pentagons in leapfrog fullerenes are nice // Mathematics, 8 (2020), 2135, 7 (međunarodna recenzija, članak, znanstveni)
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22.Došlić, TomislavNice pairs of odd cycles in fullerene graphs // Journal of mathematical chemistry, 58 (2020), 2204-2222 (međunarodna recenzija, članak, znanstveni)
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23.Došlić, TomislavOn the Laplacian Szeged spectrum of paths // Iranian Journal of Mathematical Chemistry, 11 (2020), 1; 57-63 (međunarodna recenzija, članak, znanstveni)
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24.Ponzi, Aurora; Sapunar, Marin; Došlić, Nađa; Decleva, PieroPhotoionization 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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25.Grisanti, Luca; Sapunar, Marin; Hassanali, Ali; Došlić, NađaToward 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)
