Related papers: Atomistic Models of Amorphous Metal-Organic Framew…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Understanding and controlling self-assembly processes at multiple length scales is vital if we are to design and create advanced materials. In particular, our ability to organise matter on the nanoscale has advanced considerably, but still…
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Advanced algorithms are necessary to obtain faster-than-real-time dynamic simulations in a number of different physical problems that are characterized by widely disparate time scales. Recent advanced dynamic Monte Carlo algorithms that…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal a…
Converse magnetoelectric coupling in artificial multiferroics is generally modelled through three possible mechanisms: charge transfer, strain mediated or ion migration. Here we demonstrate a novel and highly reliable approach, where…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…