Proton transfer in imidazole-based molecular crystals.
Iannuzzi M.
Iannuzzi M.
J Chem Phys. 2006 May 28;124(20):204710. doi: 10.1063/1.2202323.
J Chem Phys. 2006.
PMID: 16774367
Free article.
In this work, we report in detail the results of ab initio molecular dynamics calculations, which were briefly presented in a previous Letter [M. Iannuzzi and M. Parrinello, Phys. Rev. Lett. 93, 025901 (2004)]. The conformational changes associated with the d …
In this work, we report in detail the results of ab initio molecular dynamics calculations, which were briefly presented in a previous Lette …