相关论文: Probing electronic excitations in molecular conduc…

Capacitance-voltage (CV) measurements are a widely used technique in silicon detector physics. It gives direct information about the full depletion voltage and the effective doping concentration. However, for highly irradiated sensors, the…

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…

We formulate and apply a nonperturbative numerical approach to the nonequilibrium current, $I(V)$, through a voltage-biased molecular conductor. We focus on a single electronic level coupled to an unequilibrated vibration mode…

We have synthesized Ga-doped Cr2O3 system with compositions Cr1.45Ga0.55O3 and Cr1.17Ga0.83O3 by chemical co-precipitation route and post annealing at 800^C. The samples have been stabilized in rhombohedral crystal structure with space…

Novel methods for diagnostics of molecular hydrogen plasma processes, such as ionization, production of high vibrational levels, dissociation of molecules via excitation to singlet and triplet states and production of metastable states, are…

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission from a prolate spheroidal tip. The space charge limited current is several times lower than the current…

Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for…

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…

Using far-infrared spectroscopy, we investigate the excitations of self-organized InAs quantum dots as a function of the electron number per dot, 1<n<6, which is monitored in situ by capacitance spectroscopy. Whereas the well-known two-mode…

Low-energy electron impact excitations of S_2 molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Integral cross sections are calculated for elastic electron collision as…

Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line…

The electronic excitation of molecules triggers diverse phenomena such as luminescence and photovoltaic effects, which are the bases of various energy-converting devices. Understanding and control of the excitations at the single-molecule…

We theoretically investigate the single-particle excitation spectra of a one-dimensional Hubbard model at half filling using an infinite matrix-product state and elucidate the discretized energy spectra emerging under the influence of a dc…

The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…

Monte Carlo simulations and an analytical approach within the framework of a semiclassical model are presented which permit the determination of Coulomb blockade and single electron charging effects for multiple tunnel junctions coupled in…

The self-organized electric cell voltage of the physical circuit is calculated at etching and deposition of metals at the surface of a magnetized ferromagnetic electrode in an electrolyte without passing an external electrical current. This…

Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…

We provide a theoretical estimate of the thermoelectric current and voltage over a Phenyldithiol molecule. We also show that the thermoelectric voltage is (1) easy to analyze, (2) insensitive to the detailed coupling to the contacts, (3)…

This letter proposes a lightweight, model-free online diagnostic framework for detecting internal short circuits (ISC) in single lithium-ion cells under dynamic operating conditions. The core of the method lies in computing the first-order…

We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…