Charge-transfer-like π→ π* excitations in time-dependent density functional theory: A conundrum and its solution
We address the conundrum posed by the well-known failure of time-dependent DFT
(TDDFT) with conventional functionals for “charge-transfer-like” excitations in oligoacenes …
(TDDFT) with conventional functionals for “charge-transfer-like” excitations in oligoacenes …
Synthesis, stability, and photochemistry of pentacene, hexacene, and heptacene: A matrix isolation study
R Mondal, C Tönshoff, D Khon… - Journal of the …, 2009 - ACS Publications
The photochemical bisdecarbonylation of bridged α-diketones (Strating− Zwanenburg
reaction) to give the oligoacenes pentacene (2), hexacene (3), and heptacene (4) is …
reaction) to give the oligoacenes pentacene (2), hexacene (3), and heptacene (4) is …
Azaacenes Based Electroactive Materials: Preparation, Structure, Electrochemistry, Spectroscopy and Applications—A Critical Review
This short critical review is devoted to the synthesis and functionalization of various types of
azaacenes, organic semiconducting compounds which can be considered as promising …
azaacenes, organic semiconducting compounds which can be considered as promising …
HOMO-LUMO gaps of large polycyclic aromatic hydrocarbons and their implication on the quantum confinement behavior of flame-formed carbon nanoparticles
Flame-formed carbon nanoparticles exhibit apparent size-dependent optical and electronic
band gaps, consistent with the quantum confinement effect found in semiconductor …
band gaps, consistent with the quantum confinement effect found in semiconductor …
Laser induced fluorescence spectroscopy of aromatic species produced in atmospheric sooting flames using UV and visible excitation wavelengths
In this work, laser induced fluorescence (LIF) has been applied to probe PAHs in two
atmospheric sooting flames: a premixed flat flame of methane and a Diesel turbulent spray …
atmospheric sooting flames: a premixed flat flame of methane and a Diesel turbulent spray …
Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study
Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state
are among the most promising materials for organic opto-electronics. Following previous …
are among the most promising materials for organic opto-electronics. Following previous …
Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
RM Richard, JM Herbert - Journal of chemical theory and …, 2011 - ACS Publications
The electronic spectrum of alternant polycyclic aromatic hydrocarbons (PAHs) includes two
singlet excited states that are often denoted 1L a and 1L b. Time-dependent density …
singlet excited states that are often denoted 1L a and 1L b. Time-dependent density …
Multicolor electrochromic devices based on molecular plasmonics
Polycyclic aromatic hydrocarbon (PAH) molecules, the hydrogen-terminated, sub-nanometer-
scale version of graphene, support plasmon resonances with the addition or removal of a …
scale version of graphene, support plasmon resonances with the addition or removal of a …
Structural and excited-state properties of oligoacene crystals from first principles
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials
with excited-state properties relevant for optoelectronics applications. Predicting the …
with excited-state properties relevant for optoelectronics applications. Predicting the …
Molecular plasmonics
Graphene supports surface plasmons that have been observed to be both electrically and
geometrically tunable in the mid-to far-infrared spectral regions. In particular, it has been …
geometrically tunable in the mid-to far-infrared spectral regions. In particular, it has been …