Vladimír Lukes

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In this work, we examine vibrational coherence in a molecular monomer, where time evolution of a nuclear wavepacket gives rise to oscillating diagonal- and off-diagonal peaks in two-dimensional electronic spectra. We find that the peaks oscillate out-of-phase, resulting in a cancellation in the corresponding pump-probe spectra. Our results confirm the(More)
We report a systematic characterization of methylene-bridged fluorene oligomers constructed of two, four, six, and eight aromatic rings using time-dependent density functional theory (TDDFT), the ab initio approximate coupled-cluster singles and doubles (CC2) method, and semiempirical spectroscopic Zerner's intermediate neglect of differential overlap(More)
A systematic characterization of excited-state properties of para-phenylene oligomers constructed from two to eight aromatic rings is presented using density functional theory (DFT) and the coupled-cluster singles and doubles (CC2) method. Geometry optimizations have been performed for the ground state and for the electronically excited state. Vertical(More)
A series of various thienyl derivatives of pyrene were synthesized by Stille cross-coupling procedure. Their structures were characterized by 1H NMR, 13C NMR and elemental analysis. The spectroscopic characteristics were investigated by UV–vis absorption and fluorescence spectra. Based on quantum chemical calculations, the energy levels of investigated(More)
The reaction enthalpies related to the individual steps of two phenolic antioxidants action mechanisms, single electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET), for 30 meta and para-substituted phenols (ArOH) were calculated using DFT/B3LYP method. These mechanisms represent the alternative ways to the(More)
—We use a collection of Python programs for numerical simulation of liver perfusion. We have an application for semi-automatic generation of a finite element mesh of the human liver from computed tomography scans and for reconstruction of the liver vascular structure. When the real vascular trees can not be obtained from the CT data we generate artificial(More)
The interaction of exciton and charge transfer (CT) states plays a central role in photo-induced CT processes in chemistry, biology, and physics. In this work, we use a combination of two-dimensional electronic spectroscopy (2D-ES), pump-probe measurements, and quantum chemistry to investigate the ultrafast CT dynamics in a lutetium bisphthalocyanine dimer(More)