Jurica Novak

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Nonadiabatic dynamics in the framework of time-dependent density functional theory was used to simulate gas-phase relaxation dynamics of pairs of conformations of formic acid monomers (cis and trans FAM) and dimers (acyclic aFAD and cyclic cFAD). In the early phase of the excited state dynamics, elongation of the C═O bond and pyramidalization of the carbon(More)
The vibrational spectra of the protonated Schiff base of n-butylretinal (nSBR) in dichloromethane are studied. The trifluoroacetic acid (TFA) is used for the protonation of the Schiff base of nbutylretinal (nSBR). Combining the two-dimensional correlation analysis of the experimental infrared spectra with anharmonic frequency calculations it is shown that(More)
The computational analysis of the isomer- and conformer-dependent photochemistry of 1- and 2-naphthols and their microsolvated water clusters is motivated by their very different excited state reactivities. We present evidence that 1- and 2-naphthol follow distinct excited state deactivation pathways. The deactivation of 2-naphthols, 2-naphthol water(More)
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