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Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The…
High-quality dielectric-semiconductor interfaces are critical for reliable high-performance transistors. We report the in-situ metalorganic chemical vapor deposition (MOCVD) of Al$_2$O$_3$ on $\beta$-Ga$_2$O$_3$ as a potentially better…
Characterizing electrochemical energy conversion devices during operation is an important strategy for correlating device performance with the properties of cell materials under real operating conditions. While operando characterization has…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
The electronic structure modifications of WSe2 upon NO2-adsorption at room and low temperatures were studied by means of photoelectron spectroscopy. We found only moderate changes in the electronic structure, which are manifested as an…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
A new data set for the helicity-dependent differential cross section of the single-meson photoproduction reaction $\gamma p \to p \pi^{0}$ was obtained for the photon energy interval 150-400 MeV. The experiment was performed at the A2…
We present results on the reconstruction of electromagnetic (EM) activity from photons produced in charged current $\nu_{\mu}$ interactions with final state $\pi^0$s. We employ a fully-automated reconstruction chain capable of identifying…
Using a mapping from the three-band extended Hubbard model for cuprate superconductors into a generalized t-J model, and exact diagonalization of the latter in a 4x4 cluster, we determine the quasiparticle weight for destruction of a Cu or…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
Surface fluorination of TiO$_2$ (F-TiO$_2$) has complicate photocatalytic behavior in degradation of organic compounds. This work attempts to establish an elegant scenario based on the band model to understand this behavior. Density…
We have observed 6 clouds along the line-of-sight toward W49A using the Submillimeter Wave Astronomy Satellite (SWAS) and several ground-based observatories. The ortho-H2O 1-0 and OH (1665 and 1667 MHz) transitions are observed in…
We study two thermo-electrochemical models for lithium-ion batteries. The first is based on volume averaging the electrode microstructure whereas the second is based on the pseudo-two-dimensional (P2D) approach which treats the electrode as…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…