Related papers: Partially reactive force field for the UiO-66 meta…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
The ground state of the U-Mo system is studied in this work using an evolutionary algorithm coupled with \textit{ab initio} calculations. This methodology is applied to several compositions, with a more detailed examination at the U-rich…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of…
We propose a hybrid neural network and physics framework for reduced-order modeling of elastoplasticity and fracture. State-of-the-art scientific computing models like the Material Point Method (MPM) faithfully simulate large-deformation…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We investigate the magnetism of the Co$^{II}_4$(OH)$_2$(C$_1$$_0$H$_1$$_6$O$_4$)$_3$ metal-organic framework which displays complex inorganic chains separated from each other by distances of 1 to 2 nm, and which orders at ~5.4 K. The…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling coordinate governed by an effective double-well potential.…
The V2O5-MoO3 mixtures offer a whole range of materials where properties can be adjusted by simple modification of experimental parameters, which may be utilized in manufacturing of metamaterials with on-demand properties. The V2O5-MoO3…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…
The properties of metal-organic frameworks (MOFs) are expected to be sensitive to external pressures because of their inherently flexible structures. Although pressure-driven structural transitions have been intensively studied, the…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
Ferroelectric (FE) metals have been attracting attention as they possess both metallicity and ferroelectricity, the two seemingly incompatible physical properties. An important problem for both fundamental research and potential…