Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing
materials for opto-electronics. Interfacial charge transfer is primarily responsible for their …
materials for opto-electronics. Interfacial charge transfer is primarily responsible for their …
Quantum modeling of ultrafast photoinduced charge separation
Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and
enzymes or protein activity being prominent examples. Their deep understanding thus …
enzymes or protein activity being prominent examples. Their deep understanding thus …
Real-time TD-DFT with classical ion dynamics: Methodology and applications
We present a method for real-time propagation of electronic wave functions, within time-
dependent density functional theory (RT-TDDFT), coupled to ionic motion through mean …
dependent density functional theory (RT-TDDFT), coupled to ionic motion through mean …
Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations
We use the nonequilibrium Green function (NEGF) method to perform real-time simulations
of the ultrafast electron dynamics of photoexcited donor–C60 complexes modeled by a …
of the ultrafast electron dynamics of photoexcited donor–C60 complexes modeled by a …
Structural Flexibility Slows Down Charge Transfers in Diaminoterephthalate-C60 Dyads
In recent years, research has emphasized the significant influence of vibronic couplings on
charge separation in donor–acceptor molecules and thin films. Diaminoterephthalates …
charge separation in donor–acceptor molecules and thin films. Diaminoterephthalates …
Polarized local excitons assist charge dissociation in Y6-based nonfullerene organic solar cells: a nonadiabatic molecular dynamics study
Y6-based nonfullerene organic solar cells (OSCs) have achieved an outstanding power
conversion efficiency (PCE) of over 19% due to the low energy loss and high exciton …
conversion efficiency (PCE) of over 19% due to the low energy loss and high exciton …
Orthogonally protected diaminoterephthalate scaffolds: installation of two functional units at the chromophore
L Buschbeck, J Christoffers - The Journal of Organic Chemistry, 2018 - ACS Publications
The 2, 5-diaminoterephthalate structural motif is a powerful chromophore with remarkable
fluorescence properties. Containing two carboxylate and two amino functions, it defines a …
fluorescence properties. Containing two carboxylate and two amino functions, it defines a …
Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach
Applications of low-cost non-perturbative approaches in real time, such as time-dependent
density functional theory, for the study of nonlinear optical properties of large and complex …
density functional theory, for the study of nonlinear optical properties of large and complex …
A Diaminoterephthalate–C60 Dyad: A New Material for Optoelectronic Applications
Diaminoterephthalate was used for the first time as a chromophore in a dyad with [60]
fullerene. The synthesis was accomplished from the benzyl methyl diester by hydrogenolytic …
fullerene. The synthesis was accomplished from the benzyl methyl diester by hydrogenolytic …
Diaminoterephthalate fluorescence dyes–versatile tools for life sciences and materials science
J Christoffers - European Journal of Organic Chemistry, 2018 - Wiley Online Library
The 2, 5‐diaminoterephthalate (DAT) structural motif is a powerful chromophore with
remarkable fluorescence properties. Containing two carboxylate and two amino groups, it …
remarkable fluorescence properties. Containing two carboxylate and two amino groups, it …