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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 …
Proton transfer in heterocycle crystals.
Iannuzzi M, Parrinello M. Iannuzzi M, et al. Phys Rev Lett. 2004 Jul 9;93(2):025901. doi: 10.1103/PhysRevLett.93.025901. Epub 2004 Jul 9. Phys Rev Lett. 2004. PMID: 15323930 Free article.
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. Among authors: iannuzzi m. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235
273 results