"Density functional theory"

Making machine learning a useful tool in the accelerated discovery of transition metal complexes
As machine learning (ML) has matured, it has opened a new frontier in theoretical and computational chemistry by offering the promise …
PDF Cite DOI
Making machine learning a useful tool in the accelerated discovery of transition metal complexes
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous …
PDF Cite DOI
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
First-principles simulation has played an ever-increasing role in the discovery and interpretation of the chemical properties of …
PDF Cite DOI
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example