Related papers: Solvent Effects on Triplet Yields in BODIPY-Based …
The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most calculations of singlet and triplet energies use…
We studied the dynamics of transfer of photoexcited electronic states in a bilayer of the two-dimensional transition metal dichalcogenide ReS$_2$ and tetracene, with the aim to produce triplets in the latter. This material combination was…
There is an enormous potential in applying conjugated polymers in novel organic opto-electronic devices such as light emitting diodes and solar cells. Although prototypes and first products exist, a comprehensive understanding of the…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately…
We investigate the origin of yield stress aging in semi-dense, saline, and turbid suspensions in which structural evolution is rapidly arrested by the formation of thermally irreversible roll-resisting interparticle contacts. By performing…
Recent evidence suggests that the multi charge-separation pathways can contribute to the photosynthetic performance. In this work, the influence of coupled-dipoles on the photosynthetic performance was investigated in a two-charge…
Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for photovoltaic applications. In order to study the effect of…
A new mechanism for the primary photoinduced charge separation in photosynthesis is proposed. It involves as real intermediate between the excited special pair state P* and the primary charge separated state P+HL- a trip-trip-singlet PTBLT,…
The high quantum efficiency of photosynthetic complexes has inspired researchers to explore new routes to utilize this process for photovoltaic devices. Quantum coherence has been demonstrated to play a crucial role within this process.…
We consider a single molecule circuit embedded into solvent. The Born dielectric solvation model is combined with Keldysh nonequilibrium Green's functions to describe the electron transport properties of the system. Depending on the…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
We probe the dynamics of dissociating CS$_2$ molecules across the entire reaction pathway upon excitation. Photoelectron spectroscopy measurements using laboratory-generated femtosecond extreme ultraviolet pulses monitor the competing…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Quantum chemical methods and time-resolved laser spectroscopy are employed to elucidate ultrafast charge separation processes in triphenylamine (TPA) derivatives upon photoexcitation. When changing the ambient solvent from generic ones to…
We present a detailed study of charge transfer (CT) excited states for a large number of structural conformations in a light-harvesting Carotenoid-diaryl-Porphyrin-C60 (CPC60) molecular triad. The molecular triad undergoes a photoinduced…
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam femtosecond pump-probe photoionization spectroscopy…
The photoisomerization reaction of the retinal chromophore in rhodopsin was computationally studied using a two-state two-mode model coupled to thermal baths. Reaction quantum yields at the steady state (10 ps and beyond) were found to be…
Using dissipative particle dynamics (DPD) simulation method, we study the phase separation dynamics in block copolymer (BCP) melt in $d=3$, subjected to external stimuli such as light. An initial homogeneous BCP melt is rapidly quenched to…
We investigate theoretically the influence of strong light-matter coupling on the initial steps of the photo-triggered singlet-fission process. In particular we focus on intra-molecular singlet fission in a TIPS-pentacene dimer derivative…