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A robust framework for generating adsorption isotherms to screen materials fo...
In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is... -
Structure database of glass-ceramic lithium thiophosphate electrolytes
This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2S)x(P2S5)1-x in the... -
Fast Bayesian force fields from active learning and mapped Gaussian processes...
Gaussian process (GP) regression is one promising technique of constructing machine learning force fields with built-in uncertainty quantification, which can be used to monitor... -
Fast Bayesian force fields from active learning: study of inter-dimensional t...
Gaussian process (GP) regression is one promising technique of constructing machine learning force fields with built-in uncertainty quantification, which can be used to monitor... -
Fast Bayesian force fields from active learning: study of inter-dimensional t...
Gaussian process (GP) regression is one promising technique of constructing machine learning force fields with built-in uncertainty quantification, which can be used to monitor... -
EPW: Electron-phonon coupling, transport and superconducting properties using...
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier... -
Novel techniques for characterising graphene nanoplatelets using Raman spectr...
A significant challenge for graphene nanoplatelet (GNP) suppliers is the meaningful characterisation of platelet morphology in an industrial environment. This challenge is... -
Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor
The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry... -
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global... -
Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Graphene nanoribbons (GNRs) with zigzag edges are promising materials for spintronic devices due to their tunable bandgaps and spin-polarized edge states. Porphyrins offer... -
Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diver...
This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group.... -
The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction...
Dehydrogenation reactions are key steps in many metal-catalyzed chemical processes and in the on-surface synthesis of atomically precise nanomaterials. The principal role of the... -
Machine learning of twin/matrix interfaces from local stress field
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic... -
Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn
Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the... -
Gas adsorption and process performance data for MOFs
Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given... -
In situ high-energy X-ray diffraction of a CuZr-based metallic glass
There is much current work on metallic glasses (MGs). The field is making rapid advances and has opened up questions of fundamental scientific interest. Metallic glasses are... -
Emergence of threefold symmetric helical photocurrents in epitaxial low twinn...
We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent... -
Biomimetic high performance artificial muscle built on sacrificial coordinati...
Artificial muscle materials promise incredible applications in actuators, robotics and medical apparatus, yet the ability to mimic the full characteristics of skeletal muscles... -
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling mo...
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our... -
Phase-field investigation of lithium electrodeposition under different applie...
Despite the high promise of Li-metal-based batteries, its commercialization has been hampered due to the formation of dendrites that lead to mechanical instability, energy loss...
