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Controlling chemical and material properties through strong light-matter coupling in optical cavities has gained considerable attention over the past decade. However, the underlying mechanisms remain insufficiently understood, and a…
The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with a novel approach which combines molecular dynamics (MD) simulations with quantum chemistry (QC) calculations. The MD simulations…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending…
A necessary first step in the development of technologies such as artificial photosynthesis is understanding the photoexcitation process within the basic building blocks of naturally-occurring light harvesting complexes (LHCs). The most…
Determining how energy flows within and between molecules is crucial for understanding chemical reactions, material properties, and even vital processes such as photosynthesis. While the general principles of energy transfer are well…
We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and…
The absorption and fluorescence properties in a class of oligothiophene push-pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear response time-dependent density functional theory…
The quantum dynamics of entanglement is widely revealed in photosynthetic light-harvesting complexes. Different from the previous work, we explore the properties of exciton transport and photosynthesis assisted by the quantum entanglement…
We review recent theoretical calculations of quantum entanglement in photosynthetic light harvesting complexes. These works establish, for the first time, a manifestation of this characteristically quantum mechanical phenomenon in…
Photosynthesis is a plausible pathway for the sustenance of a substantial biosphere on an exoplanet. In fact, it is also anticipated to create distinctive biosignatures detectable by next-generation telescopes. In this work, we explore the…
The process of photosynthesis, the main source of energy in the animate world, converts sunlight into chemical energy. The surprisingly high efficiency of this process is believed to be enabled by an intricate interplay between the quantum…
Electronic 2D spectroscopy allows nontrivial quantum effects in chemistry and biology to be explored in unprecedented detail. Here, we apply recently developed fluorescence detected coherent 2D spectroscopy to study the light harvesting…
Energy transfer between chromophores in photosynthesis proceeds with near unity quantum efficiency. Understanding the precise mechanisms of these processes is made difficult by the complexity of the electronic structure and interactions…
We've studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model…
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two center integrals. We report the results of our tests of a…
Transient photovoltage (TPV) is a technique frequently used to determine charge carrier lifetimes in thin-film solar cells such as organic, dye sensitized and perovskite solar cells. As this lifetime is often incident light intensity…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
Chlorophyll a is one the most abundant pigment on Earth that responsible for trapping the light energy to perform photosynthesis in green plants. This molecule is a metal-complex that consists of a porphyrin ring with high symmetry that…
We use time-dependent density functional theory-based approaches, TD-DFT and TD-DFTB, to investigate the optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2). Both methods are shown to give…