Related papers: Ab initio surface chemistry with chemical accuracy
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
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…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schr\"odinger…
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schr\"odinger equation across a broad range of realistic molecules. This progress is enabled by the Lookahead Variational…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine…