Aligning the representation and reality of computation with asynchronous logic automata

Representation of Zn(II) complexes in po

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations

✍ Nohad Gresh; Jean-Philip Piquemal; Morris Krauss 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 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