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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
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)]. ...
In this work, we report in detail the results of ab initio molecular dynamics calculations, which were briefly presented in a previous Lette …
Nano-ice on boron nitride nanomesh: accessing proton disorder.
Ma H, Brugger T, Berner S, Ding Y, Iannuzzi M, Hutter J, Osterwalder J, Greber T. Ma H, et al. Among authors: iannuzzi m. Chemphyschem. 2010 Feb 1;11(2):399-403. doi: 10.1002/cphc.200900857. Chemphyschem. 2010. PMID: 20024977
268 results