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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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Vydáno v:Angew Chem Int Ed Engl
Hlavní autoři: Piccini, GiovanniMaria, Alessio, Maristella, Sauer, Joachim
Médium: Artigo
Jazyk:Inglês
Vydáno: John Wiley and Sons Inc. 2016
Témata:
On-line přístup: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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