A combined Car-Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: Application to transition metal catalysis

Journal of Physical Chemistry B

Volumn 101, Issue 40, 1997, Pages

  Woo, Tom K ^a   Margl, Peter M ^a   Blöchl, Peter E ^b   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 3943111640     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (36)

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35. 23 In the present case, one might expect a larger hysteresis due to the low-frequency modes of the ligands in the QM/MM simulation. In this case, however, the good agreement in the free energy barriers with static QM/ MM calculations indicates that the effect is small as well.
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