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...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Taylor & Francis
2017
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| Online Access: | http://hdl.handle.net/1721.1/110993 https://orcid.org/0000-0001-7825-4797 https://orcid.org/0000-0002-5535-0513 https://orcid.org/0000-0001-9342-0191 |