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FINALES (06/2022) – Electrolyte Optimization for Minimum Density and Maximum ...
This study presents the initial implementation of the Fast INtention-Agnostic LEarning Server (FINALES) in a demonstration of a distributed Materials Acceleration Platform (MAP)... -
FINALES - Electrolyte optimization for maximum conductivity and for maximum c...
This study investigates an electrolyte system composed of lithium hexafluorophosphate (LiPF6), ethylene carbonate (EC) and ethyl methyl carbonate (EMC). For the assembly of full... -
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... -
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... -
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...
