Related papers: Models of organometallic complexes for optoelectro…
White organic light-emitting diodes (OLEDs) are ultra-thin, large-area light sources made from organic semiconductor materials. Over the last decades, much research has been spent on finding the suitable materials to realize highly…
Optical activation of material properties illustrates the potentials held by tuning light-matter interactions with impacts ranging from basic science to technological applications. Here, we demonstrate for the first time that composite…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [KHW van den Bos et. al, Phys. Rev. Lett. 116 (2016) 246101] Here, image simulations will validate the model, which…
We explore the feasibility of coherent control of excitonic dynamics in light harvesting complexes, analyzing the limits imposed by the open nature of these quantum systems. We establish feasible targets for phase and phase/amplitude…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
In this paper we generalize the quantum mechanical model of three coupled oscillators because of its usage in the crystal optical activity. Using this model we can include the influence of all essential couplings between single oscillators…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We present a comprehensive theoretical investigation of high-order harmonic generation in H$_2^+$ molecular ions within a quantum optical framework. Our study focuses on characterizing various quantum optical and quantum information…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
We present exact solutions of a class of models, which describe the parametric down conversion of photons. The Hamiltonians of this models are related to the classes of finite orthogonal polynomials. The spectra and explicit expressions for…
Phase-sensitive properties of light play a crucial role in a variety of quantum optical phenomena, which have been mostly discussed in the framework of photoelectric detection theory. However, modern detection schemes, such as arrays of…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
We report on recent progress in understanding multiparticle correlations in small systems from the initial state. First, we consider a proof-of-principle parton model, which we use to demonstrate that many of the multiparticle correlations…
We propose an optomechanical setup where the activation of entanglement through the pre-availability of non-classical correlations can be demonstrated experimentally. We analyse the conditions under which the scheme is successful and relate…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…