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"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 …
Heather J. Kulik
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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 …
Fang Liu
,
Tzuhsiung Yang
,
Jing Yang
,
Eve Xu
,
Akash Bajaj
,
Heather J. Kulik
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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 …
Jon Paul Janet
,
Qing Zhao
,
Efthymios I. Ioannidis
,
Heather J. Kulik
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