Related papers: Potential Energy Surface for H_2 Dissociation over…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
Time-dependent wave packet calculations for the reaction H+HCl and its isotopic reactions are carried out on the potential energy surface (PES) of Bian and Werner (BW2) [Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220]. Reaction…
Confinement of the electron gas along one of the spatial directions opens an avenue for studying fundamentals of quantum transport along the side of numerous practical electronic applications, with high-electron-mobility transistors being a…
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Surface properties of Co-doped BaFe2As2 epitaxial superconducting thin films were inspected by X-ray photoelectron spectroscopy, scanning spreading resistance microscopy (SSRM), and point contact spectroscopy (PCS). It has been shown that…
The anisotropic potential energy surface of the (H$_2$)$_2$ dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five different dimer configurations (T, Z, X, H, L) using the…
Photoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
We derive the trapping energy of a colloidal particle at a liquid interface with contact angle h and principal curvatures c1 and c2. The boundary conditions at the particle surface are significantly simplified by introducing the shift e of…
Pentagonal PdSe2 is a promising candidate for layered electronic devices, owing to its high air-stability and anisotropic transport properties. Here, we investigate the performance of p-type FET based on PdSe$_2$ mono-layer using…