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 7877-7880

  Woo, Tom K ^a   Margl, Peter M ^a   Blochl, Peter E ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; GIBBS FREE ENERGY; NICKEL COMPOUNDS; ORGANOMETALLICS; POLYMERIZATION; QUANTUM THEORY;

CAR PARRINELLO METHOD; NICKEL DIIMINE;

MOLECULAR DYNAMICS;

EID: 0031549622     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9717296     Document Type: Article

References (36)