Related papers: Ab initio study of acid molecules interacting with…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
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…
Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. However, the computational description of such large and complex…
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…