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Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)
Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)
2014
Wenhua Xue
Hongli Dang
Yingdi Liu
Friederike C. Jentoft
Daniel E. Resasco
Sanwu Wang
Keywords:
Ab initio
Catalysis
Hydrogen
Furfural
Molecular dynamics
Inorganic chemistry
Chemistry
ab initio molecular dynamics
Computational chemistry
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