Theory-guided experimental design in battery materials research
A reliable energy storage ecosystem is imperative for a renewable energy future, and
continued research is needed to develop promising rechargeable battery chemistries. To …
continued research is needed to develop promising rechargeable battery chemistries. To …
Accelerating the discovery of materials for clean energy in the era of smart automation
The discovery and development of novel materials in the field of energy are essential to
accelerate the transition to a low-carbon economy. Bringing recent technological …
accelerate the transition to a low-carbon economy. Bringing recent technological …
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
Generative adversarial networks for crystal structure prediction
The constant demand for novel functional materials calls for efficient strategies to accelerate
the materials discovery, and crystal structure prediction is one of the most fundamental tasks …
the materials discovery, and crystal structure prediction is one of the most fundamental tasks …
Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox
Anionic redox reactions in cathodes of lithium-ion batteries are allowing opportunities to
double or even triple the energy density. However, it is still challenging to develop a …
double or even triple the energy density. However, it is still challenging to develop a …
Stability and equilibrium structures of unknown ternary metal oxides explored by machine-learned potentials
Ternary metal oxides are crucial components in a wide range of applications and have been
extensively cataloged in experimental materials databases. However, there still exist cation …
extensively cataloged in experimental materials databases. However, there still exist cation …
High-throughput computational design of cathode coatings for Li-ion batteries
Cathode degradation is a key factor that limits the lifetime of Li-ion batteries. To identify
functional coatings that can suppress this degradation, we present a high-throughput density …
functional coatings that can suppress this degradation, we present a high-throughput density …
2 D materials for electrochemical energy storage: design, preparation, and application
Electrochemical energy storage is a promising route to relieve the increasing energy and
environment crises, owing to its high efficiency and environmentally friendly nature …
environment crises, owing to its high efficiency and environmentally friendly nature …
Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning
We use machine learning tools for the design and discovery of ABO3-type perovskite oxides
for various energy applications, using over 7000 data points from the literature. We …
for various energy applications, using over 7000 data points from the literature. We …
Reflections on one million compounds in the open quantum materials database (OQMD)
Density functional theory (DFT) has been widely applied in modern materials discovery and
many materials databases, including the open quantum materials database (OQMD) …
many materials databases, including the open quantum materials database (OQMD) …