相关论文: Hole interactions with molecular vibrations on DNA
Nanoscale molecular systems such as DNA require an atomistic quantum treatment to accurately capture their electrical properties, owing to their small dimensions. A central challenge in modeling transport through these systems is the…
We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level \textit{ab-initio} methods, we show that the decoherence caused by the electronic decay and the nuclear…
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we…
We report a study of DNA (150 bp fragments) conformations in very low added salt $<0.05$mM, across wide DNA concentration range $0.0015\leq c \leq 8$~mM (bp). We found an intermediate DNA conformation in the region $0.05 < c < 1$~mM, by…
The structure of E1 resonances is examined in a microscopic random phase approximation calculation for neutral, symmetric, closed shell, electron-hole systems in a quantum dot. The number of electron-hole pairs, N, is varied from 6 to 42.…
We investigate the thermodynamics of close encounters between stellar mass black holes (BHs) in the gaseous discs of active galactic nuclei (AGN), during which binary black holes (BBHs) may form. We consider a suite of 2D viscous…
We report the first observation of trions (charged excitons), three-particle bound states consisting of one electron and two holes, in hole-doped carbon nanotubes at room temperature. When p-type dopants are added to carbon nanotube…
Living cells provide a fluctuating, out-of-equilibrium environment in which genes must coordinate cellular function. DNA looping, which is a common means of regulating transcription, is very much a stochastic process; the loops arise from…
We use a recently developed coarse-grained model for DNA to study kissing complexes formed by hybridization of complementary hairpin loops. The binding of the loops is topologically constrained because their linking number must remain…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
In this work we develop a simple theory for the green photoluminescence of ZnO quantum dots (QDs) that allows us to understand and rationalize several experimental findings on fundamental grounds. We calculate the spectrum of light emitted…
We propose a new strategy to improve the self-assembly properties of DNA-functionalised colloids. The problem that we address is that DNA-functionalised colloids typically crystallize in a narrow temperature window, if at all. The…
We present the first proof-of-concept simulations of detectors using biomaterials to detect particle interactions. The essential idea behind a "DNA detector" involves the attachment of a forest of precisely-sequenced single or…
When an ion confined in a linear ion trap interacts with a coherent laser field, the internal degrees of freedom, related to the electron transitions, couple to the vibrational degree of freedom of the ion. As a result of this interaction,…
We develop a theory of photoluminescence using a time-dependent Hartree-Fock approximation that is appropriate for the two-dimensional Wigner crystal in a strong magnetic field. The cases of localized and itinerant holes are both studied.…
During particle collisions in the vicinity of the horizon of black holes, it is possible to achieve energies and temperatures corresponding to phase transitions in particle physics. It is shown that the sizes of the regions of the new phase…
Understanding charge separation dynamics in organic semiconductor blends is crucial for optimizing the performance of organic photovoltaic solar cells. In this study, we explored the optoelectronic properties and charge separation dynamics…
A double-stranded DNA unravels thermally through intermediate denatured bubble segments. Intrinsically, fluctuations ensue at the bubble boundaries from non-equilibrium (NE) energy exchanges with the environment. However, such details gets…
The capture of photoexcited hot electrons in semiconductors before they lose their excess energy to cooling is a long-standing goal in photon energy conversion. Semiconductor nanocrystals have large electron energy spacings that are…
We present a systematic study of the exciton/electron-hole plasma photoluminescence dynamics in bulk GaAs for various lattice temperatures and excitation densities. The competition between the exciton and electron-hole pair recombination…