Related papers: Partially reactive force field for the UiO-66 meta…
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
Based on the different covalent versus ionic chemical bonding and isoelectronic rutile CrO2, CrNF is proposed starting from ordered rutile derivative structures subjected to full geometry optimizations. The ground state structure defined…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
This study offers a physics-based framework for understanding chemical reactions, unveiling the pivotal role of the occupied reactive orbital (ORO), the most stabilized occupied molecular orbital during a reaction, in driving atomic nuclei…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a…
Mechanical instabilities in thin solids offer a powerful route to engineer nonlinear responses, yet their controlled use in functional crystalline oxides has remained largely unexplored. Notably, by changing the aspect ratio of solids, the…
Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…
The local structure about the Mn site in the half doped system La0.5Ca0.5MnO3 was measured in magnetic fields up 10 T to probe the melting of the charge ordered state. Examination of the Mn-O and Mn-Mn correlations reveal three distinct…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…