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Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis
Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis
1999
Tom K. Woo
Peter Margl
Liqun Deng
Luigi Cavallo
Tom Ziegler
Keywords:
Computational chemistry
Ab initio
QM/MM
Homogeneous catalysis
Molecular dynamics
Chemistry
Physics
ab initio molecular dynamics
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