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Combining Metadynamics and Integrated Tempering Sampling.
Yang YI, Niu H, Parrinello M. Yang YI, et al. Among authors: niu h. J Phys Chem Lett. 2018 Nov 15;9(22):6426-6430. doi: 10.1021/acs.jpclett.8b03005. Epub 2018 Oct 26. J Phys Chem Lett. 2018. PMID: 30354148
Molecular dynamics simulations of liquid silica crystallization.
Niu H, Piaggi PM, Invernizzi M, Parrinello M. Niu H, et al. Proc Natl Acad Sci U S A. 2018 May 22;115(21):5348-5352. doi: 10.1073/pnas.1803919115. Epub 2018 May 7. Proc Natl Acad Sci U S A. 2018. PMID: 29735667 Free PMC article.
Ab initio phase diagram and nucleation of gallium.
Niu H, Bonati L, Piaggi PM, Parrinello M. Niu H, et al. Nat Commun. 2020 May 27;11(1):2654. doi: 10.1038/s41467-020-16372-9. Nat Commun. 2020. PMID: 32461573 Free PMC article.
Phase Transition between Crystalline Variants of Ordinary Ice.
Li M, Zhang J, Niu H, Lei YK, Han X, Yang L, Ye Z, Yang YI, Gao YQ. Li M, et al. Among authors: niu h. J Phys Chem Lett. 2022 Sep 15;13(36):8601-8606. doi: 10.1021/acs.jpclett.2c02176. Epub 2022 Sep 8. J Phys Chem Lett. 2022. PMID: 36073968
A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3.
Ahlawat P, Hinderhofer A, Alharbi EA, Lu H, Ummadisingu A, Niu H, Invernizzi M, Zakeeruddin SM, Dar MI, Schreiber F, Hagfeldt A, Grätzel M, Rothlisberger U, Parrinello M. Ahlawat P, et al. Among authors: niu h. Sci Adv. 2021 Apr 23;7(17):eabe3326. doi: 10.1126/sciadv.abe3326. Print 2021 Apr. Sci Adv. 2021. PMID: 33893100 Free PMC article.
2D to 3D Reconstruction of Boron-Linked Covalent-Organic Frameworks.
Wang X, Fellowes T, Bahri M, Qu H, Li B, Niu H, Browning ND, Zhang W, Ward JW, Cooper AI. Wang X, et al. Among authors: niu h. J Am Chem Soc. 2024 May 9. doi: 10.1021/jacs.4c02673. Online ahead of print. J Am Chem Soc. 2024. PMID: 38723144
2,778 results