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2020 | 2 |
2022 | 1 |
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Page 1
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations.
Nat Commun. 2023 Oct 2;14(1):6131. doi: 10.1038/s41467-023-41865-8.
Nat Commun. 2023.
PMID: 37783698
Free PMC article.
Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene.
Stein F, Hutter J.
Stein F, et al.
J Chem Phys. 2024 Jan 14;160(2):024120. doi: 10.1063/5.0180704.
J Chem Phys. 2024.
PMID: 38214385
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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: stein f.
J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045.
J Chem Phys. 2020.
PMID: 33687235
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Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation.
Stein F, Hutter J, Rybkin VV.
Stein F, et al.
Molecules. 2020 Nov 6;25(21):5174. doi: 10.3390/molecules25215174.
Molecules. 2020.
PMID: 33172070
Free PMC article.
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Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration.
Stein F, Hutter J.
Stein F, et al.
J Chem Phys. 2022 Feb 21;156(7):074107. doi: 10.1063/5.0082327.
J Chem Phys. 2022.
PMID: 35183084
Free article.
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