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Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide‐and‐conquer strategy that departs from the potential energy surfaces obtained by standard d...
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| Publicado no: | Angew Chem Int Ed Engl |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4834608/ https://ncbi.nlm.nih.gov/pubmed/27008460 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.201601534 |
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