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High-throughput computational screening for solid-state Li-ion conductors
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as... -
High-throughput computational screening for solid-state Li-ion conductors
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
Solids that are also liquids: elastic tensors of superionic materials
This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in... -
Towards high-throughput many-body perturbation theory: efficient algorithms a...
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with... -
Gap opening in double-sided highly hydrogenated free-standing graphene
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental... -
Unsupervised landmark analysis for jump detection in molecular dynamics simul...
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states... -
The solid-state Li-ion conductor Li7TaO6: A combined computational and experi...
We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of ∼0.29 eV and a... -
On-the-fly assessment of diffusion barriers of disordered transition metal ox...
The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. The... -
Training sets based on uncertainty estimates in the cluster-expansion method
Cluster expansion (CE) has gained an increasing level of popularity in recent years, and many strategies have been proposed for training and fitting the CE models to... -
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing... -
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... -
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing... -
Gap opening in double-sided highly hydrogenated free-standing graphene
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental... -
Li₄₋ₓGe₁₋ₓPₓO₄, a potential solid-state electrolyte for all-oxide microbatteries
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a... -
High Li-ion conductivity in tetragonal LGPO: a comparative first-principles s...
This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not...
