相关论文: Quantum Calculations of Hydrogen Absorption and Di…

We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…

We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…

Wide range equation of state (EOS) for liquid hydrogen is ultimately built by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free…

Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…

We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…

We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…

The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…

Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…

We study many-particle diffusion in 2D colloidal suspensions with full hydrodynamic interactions through a novel mesoscopic simulation technique. We focus on the behaviour of the effective scaled tracer and collective diffusion coefficients…

The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…

Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…

The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…

The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…

We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…

In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…

Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy…