相关论文: Computational Design of Boron-Free Triangular Mole…

Oriented external electric fields are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A major challenge is that an applied field exerts a torque on a…

X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…

A barrier to realizing the potential of molecules for quantum information science applications is a lack of high-fidelity, single-molecule imaging techniques. Here, we present and theoretically analyze a general scheme for dispersive…

We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…

We study the electronic and optical properties of laterally coupled InGaAs/GaAs quantum dot molecules under lateral electric field. We find that electrons perceive the double-dot structure as a compound single object, while the holes…

We propose a new type of a chiral metamaterial based on an ensemble of artificial molecules formed by three identical quantum-dots in a triangular arrangement. A static magnetic field oriented perpendicular to the plane breaks mirror…

Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…

We present a theory of electronic properties and the spin blockade phenomena in a gated linear triple quantum dot. Quadruple points where four different charge configurations are on resonance, particularly involving (1,1,1) configuration,…

A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…

Precise understanding of the electronic structures of optically dark triplet-triplet multiexcitons that are the intermediate states in singlet fission (SF) continues to be a challenge. This is particularly true for intramolecular singlet…

We study single-electron transport in a three-ion molecule with strong uniaxial anisotropy and in the presence of a transverse magnetic field. Two magnetic ions are connected to each other through a third, nonmagnetic ion. The magnetic ions…

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also…

We investigate the ground and excited states of a bipolar artificial molecule composed of two vertically coupled quantum dots containing different type of carriers -- electrons and holes -- in equilibrium. The approach based on exact…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus…

Inverse molecular design is critical in material science and drug discovery, where the generated molecules should satisfy certain desirable properties. In this paper, we propose equivariant energy-guided stochastic differential equations…

Molecular ions formed in cold hybrid ion-atom experiments may find interesting applications ranging from precision measurements to controlled chemical reactions. Here, we investigate electronic structure of the Sr$_2^+$ molecular ion, which…

We examine the edge states of the Dirac electrons in the molecular material \alpha-(BEDT-TTF)2I3 with electron-electron interactions. Based on the analysis of the extended Hubbard model with the Hartree-Fock approximation, we show that the…

We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach…

We investigate the viability of highly efficient organic solar cells (OSCs) based on non-fullerene acceptors (NFA) by taking into consideration efficiency loss channels and stability issues caused by triplet excitons (TE) formation. OSCs…