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Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation.
(Royal Society of Chemistry, 2017-11)
Cycloparaphenylenes represent the smallest possible fragments of armchair carbon nanotubes. Due to their cyclic and curved conjugation, these nanohoops own unique photophysical properties. Herein, the internal conversion ...
Back-and-Forth Energy Transfer during Electronic Relaxation in a Chlorin–Perylene Dyad
(American Chemical Society, 2021-10)
Donor–acceptor dyads represent a practical approach to tuning the photophysical properties of linear conjugated polymers in materials chemistry. Depending on the absorption wavelength, the acceptor and donor roles can be ...
The role of the crystalline face in the ordering of 6-mercaptopurine self-assembled monolayers on gold
(Royal Society of Chemistry, 2016-10)
Well-ordered molecular films play an important role in nanotechnology, from device fabrication to surface patterning. Self-assembled monolayers (SAMs) of 6-mercaptopurine (6MP) on the Au(100)-(1 × 1) and Au(111)-(1 × 1) ...
Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw
(American Chemical Society, 2021-09)
We examine the redistribution of energy between electronic and vibrational degrees of freedom that takes place between a π-conjugated oligomer, a phenylene-butadiynylene, and two identical boron-dipyrromethene (bodipy) ...
Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores
(American Chemical Society, 2018-06)
Cyclic and bent conjugated molecular systems have tunable optical, structural, and dynamical features that differentiate them from their linear counterparts. Examples of such systems are [n]cycloparaphenylenes (CPPs), which ...
Simulation of Impulsive Vibrational Spectroscopy
(American Chemical Society, 2019-03)
In the present work we applied a fully atomistic electron-nuclear real-time propagation protocol to compute the impulsive vibrational spectroscopy of the five DNA/RNA nucleobases in order to study the very first steps ...