相关论文: Electron Attachment to Wobble Base Pairs

We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil using state-of-the-art equation of motion coupled cluster…

We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, exp(iWx). We consider both equilibrium and nonequilibrium initial conditions. We show that, for this model,…

Inspired by the recently-reported strong electric-dipole (E1) transition between the weakly-bound first and second excited states, 3/2- at 765 keV and 1/2+ at 885 keV, in the nucleus 27Ne, the E1 transition is estimated in a model by…

Mathematical descriptions of the interplay between strong electron correlations and lattice degrees of freedom are of enormous importance in the development of new devices based on metal oxides such as VO$_{2}$ and the Cuprate…

The coexistence of electric dipoles and itinerant electrons in a solid was postulated decades ago, before being experimentally established in several 'polar metals' during the last decade. Here, we report a concentration-driven…

Entangled photon pairs are essential for many applications in quantum technologies. Recent theoretical studies demonstrated that different types of entangled Bell states can be created in a constantly driven four-level quantum…

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…

The formation of anionic species in the interstellar medium from interaction of linear molecules containing carbon, nitrogen and hydrogen as atomic components (polyynes) with free electrons in the environment is modelled via a quantum…

We study the spin-dependent electronic excitations in alkali-metal nanoparticles. Using numerical and analytical approaches, we focus on the resonances in the response to spin-dependent dipole fields. In the spin-dipole absorption spectrum…

Planar rotors can be realized by confining molecular ions or charged nanoparticles together with atomic ions in a Paul trap. We study the case of molecular ions or charged nanoparticles that have an electric dipole moment which couples to…

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…

Associative electronic detachment (AED) between anions and neutral atoms leads to the detachment of the anion's electron resulting in the formation of a neutral molecule. It plays a key role in chemical reaction networks, like the…

Through a combined theoretical and experimental effort, we uncover a yet unidentified mechanism that strengthens considerably electron-phonon coupling in materials where electron accumulation leads to population of multiple valleys. Taking…

We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…

What are the ground states of an interacting, low-density electron system? In the absence of disorder, it has long been expected that as the electron density is lowered, the exchange energy gained by aligning the electron spins should…

We present a new scheme for rotations of a charge qubit associated with a singly ionized pair of donor atoms in a semiconductor host. The logical states of such a qubit proposed recently by Hollenberg et al. are defined by the lowest two…

We consider $N$ interacting dipolar bosonic atoms at zero temperature in a double-well potential. This system is described by the two-space-mode extended Bose-Hubbard (EBH) Hamiltonian which includes (in addition to the familiar BH terms)…

From a fundamental and application point of view it is of importance to understand how charge carrier generation and transport in a conjugated polymer (CP):fullerene blend are affected by the blend morphology. In this work light-induced…

We relate the phase separation observed in many crystals with pronounced electron correlations to the regions of negative electron compressibility. They were found in several models describing strong electron correlations. At low…

We present here results of atomistic theory of electrons confined by metallic gates in a single layer of transition metal dichalcogenides. The electronic states are described by the tight-binding model and computed using a computational box…