"transition metals"

What's Left for a Computational Chemist To Do in the Age of Machine Learning?
Machine learning (ML) has become a central focus of the computational chemistry community. I will first discuss my personal history in …
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What's Left for a Computational Chemist To Do in the Age of Machine Learning?
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 …
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Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example