Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert
N-Heteropolycycles (NHPCs) represent a promising substance class for applications in
functional organic materials, since their electronic structure and the resulting individual …
functional organic materials, since their electronic structure and the resulting individual …
[HTML][HTML] Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics
In this manuscript, we develop multiple machine learning (ML) models to accelerate a
scheme for parameterizing site-based models of exciton dynamics from all-atom …
scheme for parameterizing site-based models of exciton dynamics from all-atom …
Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
M Ajdari, R Pappenberger, C Annweiler… - The Journal of …, 2024 - ACS Publications
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field
effect transistors and solar cells since they possess a strong electron-accepting …
effect transistors and solar cells since they possess a strong electron-accepting …
Electronic properties of 6, 13-diazapentacene adsorbed on Au (111): a quantitative determination of transport, singlet and triplet states, and electronic spectra
The electronic structure of organic/metal interfaces and thin films is essential for the
performance of organic-molecule-based field effect transistors and solar cells. Here, we …
performance of organic-molecule-based field effect transistors and solar cells. Here, we …
Determination of Energetic Positions of Electronic States and the Exciton Dynamics in a -Expanded \emph{N}-Heterotriangulene Derivative Adsorbed on Au(111)
Bridged triarylamines, so-called N-heterotriangulenes (N-HTAs) are promising organic
semiconductors for applications in optoelectronic devices. Thereby the electronic structure at …
semiconductors for applications in optoelectronic devices. Thereby the electronic structure at …
Influence of core halogenation on the electronic structure of naphthothiadiazole derivatives
M Ajdari, F Landwehr, M Hoffmann… - The Journal of …, 2021 - ACS Publications
Naphthothiadiazoles are promising electron acceptors for applications in organic
semiconductor-based (opto) electronic devices. Here, we studied the structural and …
semiconductor-based (opto) electronic devices. Here, we studied the structural and …
From flat to tilted: gradual interfaces in organic thin film growth
We investigate domain formation and local morphology of thin films of α-sexithiophene (α-
6T) on Au (100) beyond monolayer coverage by combining high resolution scanning …
6T) on Au (100) beyond monolayer coverage by combining high resolution scanning …
Electronic Structure and Adsorption Geometry of Interfaces with N-Heteropolycycles
M Ajdari - 2024 - archiv.ub.uni-heidelberg.de
N-heteropolycycles are a class of aromatic compounds, in which C–H units of polycyclic
aromatic hydrocarbons (PAHs) are substituted with N-atoms. These compounds are …
aromatic hydrocarbons (PAHs) are substituted with N-atoms. These compounds are …
Memory and fluctuations in chemical dynamics
A Farahvash - 2024 - dspace.mit.edu
This thesis describes the development and application of theories that elucidate both the
static and time-dependent responses of various condensed-phase environments to …
static and time-dependent responses of various condensed-phase environments to …