Related papers: Design principles for the energy level tuning in d…
The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
The morphology of conjugated polymer films is highly tunable, influencing their performance in organic electronics. Specifically, molecular packing or crystal structure strongly influence electronic processes such as light absorption and…
Numerical simulations of relativistic plasmas have become more feasible, popular, and crucial for various astrophysical sources with the availability of computational resources. The necessity for high-accuracy particle dynamics is…
We find that a donor-doped band-gap material can enhance the overall high-order harmonic generation (HHG) efficiency by several orders of magnitude, compared with undoped and acceptor-doped materials. This significant enhancement, predicted…
A novel approach to heteropolymer design is proposed. It is based on the criterion by Kurosky and Deutsch, with which the probability of a target conformation in a conformation space is maximized at low but finite temperature. The key…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
Leptophilic sub-MeV spin-1 dark matter (DM) can be converted into a photon via inelastic scattering with a free electron or absorption by a neutral hydrogen atom in the primordial plasma. We study for the first time the impact of the energy…
We use scanning tunneling microscopy to visualize the atomic-scale electronic states induced by a pair of hole dopants in Ca2CuO2Cl2 parent Mott insulator of cuprates. We find that when the two dopants approach each other, the transfer of…
The realization of robust coherent energy transfer with a long range from a donor to an acceptor has many important applications in the field of quantum optics. However, it is hard to be realized using conventional schemes. Here, we…
Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…
Resonant interaction between excitonic transitions of molecules and localized electromagnetic field allows the formation of hybrid light-matter polaritonic states. This hybridization of the light and the matter states has been shown to be…
We perform a combined fit to global neutrino oscillation data available as of fall 2016 in the scenario of three-neutrino oscillations and present updated allowed ranges of the six oscillation parameters. We discuss the differences arising…
We compare the predictions of hybrid inflationary models that produce both adiabatic fluctuations and topological defects to first year WMAP results. We use a Markov Chain Monte Carlo method to constrain the contribution of cosmic strings…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
Absorption spectra of neutral, negatively and positively charged semiconductor quantum dots are studied theoretically. We provide an overview of the main energetic structure around the p-shell transitions, including the influence of nearby…
We study theoretically the optical response of a nanohybrid comprising a symmetric quantum dimer emitter coupled to a metal nanoparticle (MNP). The interactions between the exitonic transitions in the dimer and the plasmons in the MNP lead…
The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple computed molecular properties of 133,885…
We consider the interaction between acceptor pairs in doped semiconductors in the limit of large inter-acceptor separation relevant for low doping densities. Modeling individual acceptors via the spherical model of Baldereschi and Lipari,…