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Parallelism in the Lab and the Field: Testing Robustness of the Minimum-Contributing-Set Mechanism

✍ Scribed by Steven Stewart; Michael McKee; Robert P. Berrens; Alok K. Bohara; David Brookshire


Book ID
108555004
Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
386 KB
Volume
5
Category
Article
ISSN
1361-374X

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Representation of Zn(II) complexes in po
✍ Nohad Gresh; Jean-Philip Piquemal; Morris Krauss πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 452 KB

## Abstract We present refinements of the SIBFA molecular mechanics procedure to represent the intermolecular interaction energies of Zn(II). The two first‐order contributions, electrostatic (__E__~MTP~), and short‐range repulsion (__E__~rep~), are refined following the recent developments due to P