When we encounter chemicals in our daily life, be they pharmaceutical drugs, the rocks in the earth or the condiments we add to our food, they are often in a crystalline form. As such understanding how and why particular crystals form is enormously important.
The crystalline form of a substance affects its processibility and in some cases its performance. There is thus a strong desire amongst industrial chemists to control crystallization. Furthermore, nucleation – the first step in the formation of a crystal – is an incredibly rare event, which makes it very difficult (and thus interesting) to simulate.
Researcher: Gareth Tribello
- Gobbo G., Bellucci M.A., Tribello G. A., Ciccotti, G. and Trout B.L. Journal of chemical theory and computation 14 pp 959-972 (2017)
- Cheng B., Tribello G. A. and Ceriotti M. Journal of Chemical Physics 147 pp 104707 (2017)
- Cheng B., Tribello G. A. and Ceriotti M. Physical Review B pp 180102 (2015)
- Giberti F, Tribello G. A. and Parrinello M. Journal of chemical theory and computation pp 2526-2530 (2013)
- Tribello G. A., Bruneval F., Liew C.C., Parrinello M. J. Phys. Chem. B,, 113, pp. 11680-11687 (2009)