Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
نویسندگان
چکیده
منابع مشابه
Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
Although important to heterogeneous catalysis, the ability to accurately model reactions of polyatomic molecules with metal surfaces has not kept pace with developments in gas phase dynamics. Partnering the specific reaction parameter (SRP) approach to density functional theory with ab initio molecular dynamics (AIMD) extends our ability to model reactions with metals with quantitative accuracy...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2016
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.6b01022