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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: krack m. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235
Simulating fluid-phase equilibria of water from first principles.
McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, Vandevondele J, Hutter J, Mohamed F, Krack M. McGrath MJ, et al. Among authors: krack m. J Phys Chem A. 2006 Jan 19;110(2):640-6. doi: 10.1021/jp0535947. J Phys Chem A. 2006. PMID: 16405336
Superionic conduction in substoichiometric LiAl alloy: an ab initio study.
Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, Parrinello M. Cucinotta CS, et al. Among authors: krack m. Phys Rev Lett. 2009 Sep 18;103(12):125901. doi: 10.1103/PhysRevLett.103.125901. Epub 2009 Sep 18. Phys Rev Lett. 2009. PMID: 19792446
First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5.
Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, Parrinello M. Caravati S, et al. Among authors: krack m. J Phys Condens Matter. 2011 Jul 6;23(26):265801. doi: 10.1088/0953-8984/23/26/265801. Epub 2011 Jun 15. J Phys Condens Matter. 2011. PMID: 21673401
29 results