Related papers: Partially reactive force field for the UiO-66 meta…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
We study a global nuclear structure in the framework of experimental observables. With the aid of large nuclear structure data at the national nuclear data center, NNDC, we present the distinctive systematic patterns emerged in the first 2+…
Based on a microscopic transport model, we study the origin of nonstatistical Intermediate Mass Fragment ($IMF$) production in semicentral heavy ion collisions at the Fermi energies. We show that a fast, dynamical $IMF$ formation process,…
The magnetic H - T phase diagram of a quasi-two-dimensional antiferromagnet RbFe(MoO4)2 with an equilateral triangular lattice structure is studied with 87Rb NMR and neutron diffraction techniques. This combination of experimental…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
Active solids such as cell collectives, colloidal clusters, and active metamaterials exhibit diverse collective phenomena, ranging from rigid body motion to shape-changing mechanisms. The nonlinear dynamics of such active materials remains…
Resistive random access memories (ReRAMs) with a bilayer TaOx/HfO2 stack structure have shown unique multi-level resistive switching capabilities. However, the physical processes governing their behavior, and specifically the atomistic…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
UNi4B exhibits unusual properties and, in particular, a unique antiferromagnetic arrangement involving only 2/3 of the U sites. Based on the low temperature behavior of this compound, we propose that the remaining 1/3 U sites are…
The heavy-ion fusion reactions with 16O bombarding on 62Ni, 65Cu, 74Ge, 148Nd, 180Hf, 186W, 208Pb, 238U are systematically investigated with the improved quantum molecular dynamics (ImQMD) model. The fusion cross sections at energies near…
We present MACE-Field, a field-aware $O(3)$-equivariant interatomic potential that provides a compact, derivative-consistent route to dielectric properties (such as polarisation $\mathbf P$, Born effective charges $Z^*$ and polarisability…
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms.…
In this work, the mechanical response oF an one-dimensional active solid -- defined as a network of active stochastic particles interacting by nonlinear hard springs -- subject to an external deformation force, is numerically studied and…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
Controlling the crystal phase and lattice mismatch of semiconductors offers a powerful route to engineer electronic and optical properties of heterostructures. As a consequence, semiconductors in the wurtzite phase are increasingly sought…