相关论文: Control of Intramolecular Electron Transfer in Per…
Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the efficiency of solar cells, because of…
Controlling the nonlinear optical (NLO) response properties at the molecular level is a key to develop strong NLO active materials for technological applications. In this paper, we report quantum chemical investigation of NLO response…
The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"{o}rster's resonance energy transfer theory, according…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Excited state hydrogen transfer (ESHT) is responsible to various photochemical processes of aromatics including photoprotection of nuclear basis. Its mechanism is explained by the internal conversion from aromatic $\pi$$\pi$* to…
Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three different donor-acceptor $\pi$-conjugated dyes supported on…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
We consider here the non-adiabatic energy transfer dynamics for a model bi-chromophore system consisting of a perylenediimide unit linked to a ladder-type poly-(para-phenylene) oligomer. Starting from a semi-empirical parameterization of a…
We studied the electron transfer from excitons in adsorbed indoline dye layers across the organic-inorganic interface. The hybrids consist of indoline derivatives on the one hand and different inorganic substrates (TiO$_2$, ZnO,…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
The kinetics of the charge carrier recombination in dye molecule-doped multilayer organic light-emitting diodes (OLEDs) was quantified by transient electroluminescence (EL). Three sets of dye molecules, such as derivatives of naphthalimide…
The family of hybrid organic-inorganic lead-halide perovskites are the subject of intense interest for optoelectronic applications, from light-emitting diodes to photovoltaics to X-ray detectors. Due to the inert nature of most organic…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…