Density functional theory for modelling large molecular adsorbate-surface interactions: a mini-review and worked example

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 surface-adsorbate interactions. Nevertheless, key challenges remain for the computational chemist wishing to study surface chemistry: modelling the full extent of experime...

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Bibliographic Details
Main Authors: Janet, Jon Paul (Contributor), Zhao, Qing (Contributor), Ioannidis, Efthymios Ioannis (Contributor), Kulik, Heather Janine (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Department of Mechanical Engineering (Contributor), Kulik, Heather J (Contributor)
Format: Article
Language:English
Published: Taylor & Francis, 2017-08-21T19:12:28Z.
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