相关论文: Revealing molecular orbital gating by transition-v…
Orbital energy splittings are important quantum dot parameters for the operation of hole spin qubits. They are known to depend on the lateral confinement of the quantum dots. However, when changing top, plunger gate voltages, which are the…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
We investigate the orientation dependence of high-order harmonic generation (HHG) from H$_2^+$ with different internuclear distances irradiated by intense laser fields both numerically and analytically. The calculated molecular HHG spectra…
The Hodgkin-Huxley (HH) model is a powerful model to explain different aspects of spike generation in excitable cells. However, the HH model was proposed in 1952 when the real structure of the ion channel was unknown. It is now common…
We demonstrate a device geometry for single-molecule electronics experiments that combines both the ability to adjust the spacing between the electrodes mechanically and the ability to shift the energy levels in the molecule using a gate…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Polyatomic molecules are projected to be powerful tools in searches for physics beyond the Standard Model (BSM), including new CP-violating (CPV) interactions and ultralight dark matter (UDM) particles. Certain degrees of freedom present in…
The knowledge of the charge carrier distribution among the different orbitals of Cu and O is a precondition for the understanding of the physical properties of various Cu-O frameworks. We employ electron energy-loss spectroscopy to…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
Electrical signaling via voltage-gated ion channels depends upon the function of a voltage sensor (VS), identified with the S1-S4 domain in voltage-gated K+ channels. Here we investigate some energetic aspects of the sliding-helix model of…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Polar molecules, with their rich internal structure, offer immense potential for fundamental physics, quantum technology, and controlled chemistry. However, their utilization is currently limited because of slow and imperfect state…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
We consider a quantum system with a time-independent Hamiltonian parametrized by a set of unknown parameters $\alpha$. The system is prepared in a general quantum state by an evolution operator that depends on a set of unknown parameters…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The proposed protocol is an attempt to meet the experimentalists' legitimate desire of reliably and easily extracting microscopic parameters from current-voltage measurements on molecular junctions. It applies to junctions wherein charge…
We develop here a general formalism for multi-orbital Mott systems which can be used to understand dynamical and static spectral weight transfer. We find that the spectral weight transferred from the high energy scales is greatly increased…