Structural properties versus electronic structure of donor-acceptor alternating copolymers: A review
K Gmucová - Synthetic Metals, 2021 - Elsevier
The ordering of organic conjugated polymer molecules is a hot topic in the strategy
formulation for high-performance organic devices design. This review aims to highlight the …
formulation for high-performance organic devices design. This review aims to highlight the …
Coupled cluster and time-dependent density functional theory description of inner shell photoabsorption cross sections of molecules
BNC Tenorio, RR Oliveira… - Journal of Chemical …, 2018 - ACS Publications
Near K-edge photoabsorption cross section spectra of a number of molecules, namely,
water, ammonia, acetone, acetaldehyde, furan, and pyrrole, were obtained at the nitrogen …
water, ammonia, acetone, acetaldehyde, furan, and pyrrole, were obtained at the nitrogen …
High-resolution near-edge x-ray absorption fine structure study of condensed polyacenes
MLM Rocco, M Häming, CEV de Moura… - The Journal of …, 2018 - ACS Publications
We present a systematic study of high-resolution near-edge X-ray absorption fine structure
(NEXAFS) spectra of well-ordered films of condensed benzene and polyacenes, namely …
(NEXAFS) spectra of well-ordered films of condensed benzene and polyacenes, namely …
Long-range donor-acceptor electron transport mediated by helices
We study the long-range electron and energy transfer mediated by a polaron on an α-helix
polypeptide chain coupled to donor and acceptor molecules at opposite ends of the chain …
polypeptide chain coupled to donor and acceptor molecules at opposite ends of the chain …
Molecular Photoionization and Photodetachment Cross Sections Based on L Basis Sets: Theory and Selected Examples
BNC Tenorio, S Coriani, AB Rocha… - Advances in Methods …, 2021 - Springer
A detailed description of a method proposed to compute total photoionization and
photodetachment cross sections of atoms and molecules relying just on L^ 2 2 basis sets is …
photodetachment cross sections of atoms and molecules relying just on L^ 2 2 basis sets is …
Understanding ultrafast charge transfer processes in SnS and SnS 2: using the core hole clock method to measure attosecond orbital-dependent electron …
SnS and SnS2 are earth abundant layered semiconductors that owing to their optoelectronic
properties have been proposed as materials for different photovoltaic, photosensing and …
properties have been proposed as materials for different photovoltaic, photosensing and …
Correlation between Molecular Stereostructure, Film Microstructure, and Electronic Structure of Polyfluorene and Fluorene Based Alternating Copolymers F8BT and …
K Gmucova, M Konopka, K Vegso… - The Journal of …, 2021 - ACS Publications
Identifying key parameters that can help control molecular ordering in the active layer of high-
performance organic devices is an important topical issue. Finding a correlation between the …
performance organic devices is an important topical issue. Finding a correlation between the …
Molecular Orientation and Femtosecond Electron Transfer Dynamics in Halogenated and Nonhalogenated, Eco-Friendly Processed PTB7-Th, ITIC, PTB7-Th: ITIC …
Synergistic effects of the electronic structure and morphology in the PTB7-Th polymer and
the nonfullerene acceptor ITIC molecule resulted in state-of-art systems for organic solar …
the nonfullerene acceptor ITIC molecule resulted in state-of-art systems for organic solar …
Morphology and energy transfer study between conjugated polymers thin films: experimental and theoretical approaches
In this paper, the effect of a silafluorene derivative copolymer, the poly [2, 7-(9, 9-dioctyl-
dibenzosilole)-alt-4, 7-bis (thiophene-2-yl) benzo-2, 1, 3-thiadiazole](PSiF-DBT) sensitized …
dibenzosilole)-alt-4, 7-bis (thiophene-2-yl) benzo-2, 1, 3-thiadiazole](PSiF-DBT) sensitized …