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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: watkins m. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235
Point defects at the ice (0001) surface.
Watkins M, VandeVondele J, Slater B. Watkins M, et al. Proc Natl Acad Sci U S A. 2010 Jul 13;107(28):12429-34. doi: 10.1073/pnas.1001087107. Epub 2010 Jun 30. Proc Natl Acad Sci U S A. 2010. PMID: 20615938 Free PMC article.
First-Principles Modeling of Polaron Formation in TiO2 Polymorphs.
Elmaslmane AR, Watkins MB, McKenna KP. Elmaslmane AR, et al. Among authors: watkins mb. J Chem Theory Comput. 2018 Jul 10;14(7):3740-3751. doi: 10.1021/acs.jctc.8b00199. Epub 2018 Jun 21. J Chem Theory Comput. 2018. PMID: 29874462 Free article.
877 results