Results 241 to 250 of about 24,331 (288)

Determination of HOMO-LUMO Energy Levels of Carbon Dots via Electron Transfer Kinetics and Marcus Theory. [PDF]

Molecules
Yang M, Yu X, Yang Y, Shi H, He B, Li W, Zhang Y, Zhu L.   +7 more
europepmc   +1 more source

Polyenes with maximum HOMO–LUMO gap

Chemical Physics Letters, 2001
Abstract On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO–LUMO gap is a `comb' in which each vertex of a backbone carries a single pendant edge.
Fowler P. W., Hansen P., Caporossi G., Soncini A.   +3 more
openaire   +2 more sources

Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends

The Journal of Chemical Physics, 2015
The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations. We find that annealing reduces the HOMO-LUMO gap of P3HT and P3HT/PCBM blends, whereas annealing has little effect
John A. McLeod, Amy L. Pitman, Ernst Z. Kurmaev, Larisa D. Finkelstein, Ivan S. Zhidkov, Achilleas Savva, Alexander Moewes   +6 more
openaire   +4 more sources

HOMO–LUMO Gaps of Homogeneous Polycyclic Aromatic Hydrocarbon Clusters

The Journal of Physical Chemistry C, 2019
Recent UV–visible absorption spectral analyses of a series of flame-formed carbon nanoparticles show that these particles exhibit behaviors that can be closely described by the quantum confinement ...
Dongping Chen, Hai Wang
openaire   +2 more sources

Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design

Journal of Chemical Theory and Computation, 2017
Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated. In this work, we considered up to 10 and 6 sites for functionalization of the two smallest diamondoids, adamantane and diamantane, respectively, in search for ...
Jos L. Teunissen, Frank De Proft, Freija De Vleeschouwer   +2 more
openaire   +4 more sources

A Modular Access to Divinyldiphosphenes with a Strikingly Small HOMO–LUMO Energy Gap

Chemistry – A European Journal, 2019
AbstractThe olefinic C−H bond functionalization of (NHC)CHPh (NHC=IPr=C{(NAr)CH}2 1; SIPr=C{(NAr)CH2}2 2; Ar=2,6‐iPr2C6H3), derived from classical N‐heterocyclic carbenes (NHCs), with PCl3 affords the dichlorovinylphosphanes {(NHC)C(Ph)}PCl2 (NHC=IPr 3, SIPr 4).
Ghadwal, Rajendra, Rottschäfer, Dennis, Sharma, Mahendra Kumar, Neumann, Beate, Stammler, Hans-Georg, Andrada, Diego   +5 more
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

Journal of Molecular Modeling, 2021
A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact sensitivity, there have been numerous attempts to correlate it with some molecular or crystal property or ...
Peter, Politzer, Jane S, Murray
openaire   +2 more sources

Excursions of the Fermi Level from the HOMO-LUMO Gap in Finite Systems

Journal of Computational and Theoretical Nanoscience, 2004
Karl Sohlberg
exaly   +2 more sources