The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes
Fluorophores with high quantum yields are desired for a variety of applications. Optimization
of promising chromophores requires an understanding of the non-radiative decay channels …
of promising chromophores requires an understanding of the non-radiative decay channels …
Nanotechnology of diamondoids for the fabrication of nanostructured systems
Diamondoids are cage-like hydrocarbon materials with unique characteristics such as low
dielectric constants, negative electron affinity, large steric bulk, and electron-donating ability …
dielectric constants, negative electron affinity, large steric bulk, and electron-donating ability …
Preparation and characterization of non-aromatic ether self-assemblies on a HOPG surface
On-surface self-assemblies of aromatic organic molecules have been widely investigated,
but the characterization of analogous self-assemblies consisting of fully sp 3-hybridized …
but the characterization of analogous self-assemblies consisting of fully sp 3-hybridized …
Ab initio calculations of vibrational fingerprints in the photoluminescence of graphene quantum dots
R Wu, P Han, T Dittmann, F Wang, Y Zhang, G Bester - Nanoscale, 2025 - pubs.rsc.org
We used a computational method based on ab initio (constrained) density functional theory
to obtain the photoluminescence spectrum of graphene quantum dots with up to 240 carbon …
to obtain the photoluminescence spectrum of graphene quantum dots with up to 240 carbon …
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion
Diamondoids, of which adamantane (C 10 H 16) is the simplest representative, constitute an
intriguing class of carbon based nanomaterials with interesting chemical, mechanical and …
intriguing class of carbon based nanomaterials with interesting chemical, mechanical and …
Determination of the phonon sidebands in the photoluminescence spectrum of semiconductor nanoclusters from ab initio calculations
P Han, G Bester - Physical Review B, 2022 - APS
We propose a theoretical approach based on (constrained) density functional theory and the
Franck-Condon approximation for the calculation of the temperature dependent …
Franck-Condon approximation for the calculation of the temperature dependent …
Spectroscopic characterization of the product ions formed by electron ionization of adamantane
A structural characterization of the products formed in the dissociative electron ionization of
adamantane (C10H16) is presented. Molecular structures of product ions are suggested …
adamantane (C10H16) is presented. Molecular structures of product ions are suggested …
Vibrationally broadened optical spectra of selected radicals and cations derived from adamantane: a time-dependent correlation function approach
T **ong, P Saalfrank - The Journal of Physical Chemistry A, 2019 - ACS Publications
Diamondoids are hydrogen-saturated molecular motifs cut out of diamond, forming a class of
materials with tunable optoelectronic properties. In this work, we extend previous work on …
materials with tunable optoelectronic properties. In this work, we extend previous work on …
Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory
Time dependent density functional theory is used to systematically examine the band gap
variation of Li-substituted adamantanes upon fluorination. It is realized that the absorption …
variation of Li-substituted adamantanes upon fluorination. It is realized that the absorption …
Vibrationally Resolved Absorption and Fluorescence Cross Sections of Adamantane in the Far-ultraviolet Spectral Range on an Absolute Scale
High-resolution absorption, dispersed fluorescence emission, and photoionization cross
sections are presented for gas-phase adamantane excited by synchrotron radiation in the …
sections are presented for gas-phase adamantane excited by synchrotron radiation in the …