The sceptical chymist talks about molecular simulation

This article is HOT as recommended by the referees. And we’ve made it free to access for 4 weeks.

Computational simulations have played an important role in the understanding of crystal structures and the atomic level forces which give them different properties. In this excellent Highlight paper, Professor Angelo Gavezzotti draws on his experience as a theoretical chemist as well as some recent experimental results to illustrate the different techniques one may use to model crystalline substances.

Covering topics such as phase transitions, crystal geometry and intermolecular interactions, it is a must read for anyone interested in computational chemistry.

 The “sceptical chymist”: intermolecular doubts and paradoxes

Read the paper here:

The “sceptical chymist”: intermolecular doubts and paradoxes
Angelo Gavezzotti
CrystEngComm, 2013, Advance Article
DOI: 10.1039/C3CE00051F, Highlight

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