Functional oligothiophenes: molecular design for multidimensional nanoarchitectures and their applications
Functional Oligothiophenes: Molecular Design for Multidimensional Nanoarchitectures and Their
Applications | Chemical Reviews ACS ACS Publications C&EN CAS Find my institution Log In …
Applications | Chemical Reviews ACS ACS Publications C&EN CAS Find my institution Log In …
Fluorescent thiophene-based materials and their outlook for emissive applications
SC Rasmussen, SJ Evenson… - Chemical …, 2015 - pubs.rsc.org
Although thiophene-based materials are among the most widely studied conjugated
materials for a number of technological applications, most discussions of emissive …
materials for a number of technological applications, most discussions of emissive …
Single-molecule diodes with high rectification ratios through environmental control
Molecular electronics aims to miniaturize electronic devices by using subnanometre-scale
active components,,. A single-molecule diode, a circuit element that directs current flow, was …
active components,,. A single-molecule diode, a circuit element that directs current flow, was …
TD-DFT assessment of functionals for optical 0–0 transitions in solvated dyes
Using TD-DFT, we performed simulations of the adiabatic energies of 40 fluorescent
molecules for which the experimental 0–0 energies in condensed phase are available. We …
molecules for which the experimental 0–0 energies in condensed phase are available. We …
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …
panel of theoretical formalisms. We have used an approach computationally tractable for …
Assessment of TD-DFT methods and of various spin scaled CIS (D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
We present an extension of our previously published benchmark set for low-lying valence
transitions of large organic dyes [L. Goerigk et al, Phys. Chem. Chem. Phys. 11, 4611 …
transitions of large organic dyes [L. Goerigk et al, Phys. Chem. Chem. Phys. 11, 4611 …
Length-dependent conductance of oligothiophenes
We have measured the single-molecule conductance of a family of oligothiophenes
comprising 1–6 thiophene moieties terminated with methyl-sulfide linkers using the …
comprising 1–6 thiophene moieties terminated with methyl-sulfide linkers using the …
Performance of an optimally tuned range-separated hybrid functional for 0–0 electronic excitation energies
Using a set of 40 conjugated molecules, we assess the performance of an “optimally tuned”
range-separated hybrid functional in reproducing the experimental 0–0 energies. The …
range-separated hybrid functional in reproducing the experimental 0–0 energies. The …
Local CC2 electronic excitation energies for large molecules with density fitting
A new local method for the computation of electronic excitation energies of singlet states in
extended molecular systems is presented. It is based on the CC2 model and local …
extended molecular systems is presented. It is based on the CC2 model and local …
Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
The absorption and fluorescence properties in a class of oligothiophene push–pull
biomarkers are investigated with a long-range-corrected (LC) density functional method …
biomarkers are investigated with a long-range-corrected (LC) density functional method …