相关论文: Hole interactions with molecular vibrations on DNA

We investigate the electron (hole) transport through short double-stranded DNA wires in which the electrons are strongly coupled to the specific vibrational modes (vibrons) of the DNA. We analyze the problem starting from a tight-binding…

We present a detailed analysis of hole dynamics in noble metals (Cu and Au), by means of first-principles many-body calculations. While holes in a free-electron gas are known to live shorter than electrons with the same excitation energy,…

The thermodynamical stability of DNA minicircles is investigated by means of path integral techniques. Hydrogen bonds between base pairs on complementary strands can be broken by thermal fluctuations and temporary fluctuational openings…

We study the electronic transport through short DNA chains with various sequences of base pairs between voltage-biased leads. The strong coupling of the charge carriers to local vibrations of the base pairs leads to the formation of…

We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…

We studied theoretically the behavior of an injected electron-hole pair in crystalline polyethylene. Time-dependent adiabatic evolution by ab-initio molecular dynamics simulations show that the pair will become self-trapped in the perfect…

A new excitation is observed at 201 meV in the doped-hole ladder cuprate Sr$_{14}$Cu$_{24}$O$_{41}$, using ultraviolet resonance Raman scattering with incident light at 3.7 eV polarized along the direction of the rungs. The excitation is…

We have comprehensively investigated localized states of photoinduced electron-hole pairs with electron-spin-resonance technique and photoluminescence (PL) in a wide temperature range of 5-200 K. At low temperatures below 70 K, holes…

The interaction of DNA nucleobases with monolayer GaSe has been studied with in DFT framework using vdW functional. We found that nucleobases are physisorbed on the GaSe monolayer. The order of binding energy per atom is C > T > G > A. The…

Theoretical calculations of solvation contribution to hole energy in a polynucleotide chain give very low hole mobility values at zero temperature, \mu < 10^{-3} cm^2/(V s). We calculated hole mobility at physiological temperature for the…

The stability and dynamics of a double-stranded DNA (dsDNA) is affected by the preferential occupancy of small monovalent molecular ions. Small metal and molecular ions such as sodium and alkyl ammonium have crucial biological functions in…

Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…

In this Communication, it is shown that models used for describing generation and recombination of electrons and holes lead to disagreements with Maxwell's electrodynamics. Self-consistent expressions, more adequately depicting the actual…

We study the dynamics of DNA hairpin formation using oxDNA, a nucleotide-level coarse-grained model of DNA. In particular, we explore the effects of the loop stacking interactions and non-native base pairing on the hairpin closing times. We…

The evolution of charge carriers in photoexcited room temperature ZnO nanoparticles in solution is investigated using ultrafast ultraviolet photoluminescence spectroscopy, ultrafast Zn K-edge absorption spectroscopy and ab-initio molecular…

Healing of a hole in a carbon nanotube under electron irradiation in HRTEM at room temperature is demonstrated using molecular dynamics simulations with the CompuTEM algorithm. Formation of an amorphous patch is observed in all simulation…

Rare-earth-ion (REI) ensembles in crystals have remarkable optical and spin properties characterized by narrow homogeneous linewidths relative to the inhomogeneous ensemble broadening. This makes it possible to precisely tailor the ensemble…

A recombination radiation line of electron-hole plasma, observed in electroluminescence spectra of tunneling silicon MOS diodes, has been investigated at the temperature > 300 K. The internal quantum efficiency of the luminescence, equal to…

Understanding the motion of particles with ligand-receptors is important for biomedical applications and material design. Yet, even among a single design, the prototypical DNA-coated colloids, seemingly similar micrometric particles hop or…

Motivated by the wide ranging experimental results on the conductivity of DNA, we have investigated extraordinary configurations and chemical environments in which DNA might become a true molecular wire, perticularly from enhanced…