相关论文: Computational Design of Boron-Free Triangular Mole…
The interaction between the electric dipole moment of a trapped molecular ion and the configuration of the confined Coulomb crystal couples the orientation of the molecule to its motion. We consider the practical feasibility of harnessing…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
In interatomic Coulombic electron capture, the capture of a free electron at an atomic center is accompanied by the radiationless transfer of the excess energy to a neighboring atom of different species, leading to ionization of the latter.…
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1…
A computational method is presented to measure the spectrum of segregation energies for an interstitial solute at grain boundaries (GBs) in a polycrystal. For the Pd-H system, that spectrum of GB interstitial segregation energies is found…
We introduce a new numerical technique, namely triangular tessellation, to calculate the free energy associated with the adsorption of a colloidal particle at a flat interface. The theory and numerical scheme presented here are sufficiently…
Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the thermal instability at room temperature and sensitivity to…
A combination of molecular quantum electrodynamics, perturbation theory, and ab initio calculations was used to create a computational methodology capable of estimating the rate of 3-body singlet upconversion in organic molecular…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
The ground-state electronic configuration of three coupled bidimensional electron gases has been determined using a variational Hartree-Fock approach, at zero magnetic field. The layers are Coulomb coupled, and tunneling is present between…
Optical properties of periodic arrays of nanoholes of a triangular shape with experimentally realizable parameters are examined in both linear and nonlinear regimes. Utilizing fully vectorial three-dimensional approach based on the…
Singlet fission has emerged as one of the most exciting phenomena known to improve the efficiencies of different types of solar cells and has found uses in diverse optoelectronic applications. The range of available singlet fission…
Solid-oxide fuel cells produce electric current from energy released by a spontaneous electrochemical reaction. The efficiency of these devices depends crucially on the microstructure of their electrodes and, in particular, on the…
This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite…
ITIC is the milestone of non-fullerene small molecule acceptors used in organic solar cells. We have studied the electronic states and molecular orientation of ITIC film using photoelectron spectroscopy and X-ray absorption spectroscopy.…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
Trion states of three correlated particles (e.g., two electrons and one hole) are essential to understand the optical spectra of doped or gated nanostructures, like carbon nanotubes or transition-metal dichalcogenides. We develop a…
Implementing a scalable quantum information processor using polar molecules in optical lattices requires precise control over the long-range dipole-dipole interaction between molecules in selected lattice sites. We present here a scheme…
We study the formation of molecular states in a two-electron quantum dot as a function of the barrier potential dividing the dot. The increasing barrier potential drives the two electron system from an artificial helium atom to an…