Hemeryck A - Search Results

1

Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique.

Salles N, Richard N, Mousseau N, Hemeryck A. Salles N, et al. Among authors: hemeryck a. J Chem Phys. 2017 Aug 7;147(5):054701. doi: 10.1063/1.4996206. J Chem Phys. 2017. PMID: 28789535

2

Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2x1).

Hemeryck A, Mayne AJ, Richard N, Estève A, Chabal YJ, Djafari Rouhani M, Dujardin G, Comtet G. Hemeryck A, et al. J Chem Phys. 2007 Mar 21;126(11):114707. doi: 10.1063/1.2566299. J Chem Phys. 2007. PMID: 17381228

3

On the early stage of aluminum oxidation: an extraction mechanism via oxygen cooperation.

Lanthony C, Ducéré JM, Djafari Rouhani M, Hemeryck A, Estève A, Rossi C. Lanthony C, et al. Among authors: hemeryck a. J Chem Phys. 2012 Sep 7;137(9):094707. doi: 10.1063/1.4746943. J Chem Phys. 2012. PMID: 22957586

4

A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: First principles calculations, scanning tunneling microscopy, and Auger spectroscopy.

Migaou A, Sarpi B, Guiltat M, Payen K, Daineche R, Landa G, Vizzini S, Hémeryck A. Migaou A, et al. Among authors: hemeryck a. J Chem Phys. 2016 May 21;144(19):194708. doi: 10.1063/1.4949764. J Chem Phys. 2016. PMID: 27208966

5

Collective dipole effects in ionic transport under electric fields.

Salles N, Martin-Samos L, de Gironcoli S, Giacomazzi L, Valant M, Hemeryck A, Blaise P, Sklenard B, Richard N. Salles N, et al. Among authors: hemeryck a. Nat Commun. 2020 Jul 3;11(1):3330. doi: 10.1038/s41467-020-17173-w. Nat Commun. 2020. PMID: 32620904 Free PMC article.

6

Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches.

Jay A, Huet C, Salles N, Gunde M, Martin-Samos L, Richard N, Landa G, Goiffon V, De Gironcoli S, Hémeryck A, Mousseau N. Jay A, et al. Among authors: hemeryck a. J Chem Theory Comput. 2020 Oct 13;16(10):6726-6734. doi: 10.1021/acs.jctc.0c00541. Epub 2020 Sep 11. J Chem Theory Comput. 2020. PMID: 32794748

7

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns.

Gunde M, Salles N, Hémeryck A, Martin-Samos L. Gunde M, et al. Among authors: hemeryck a. J Chem Inf Model. 2021 Nov 22;61(11):5446-5457. doi: 10.1021/acs.jcim.1c00567. Epub 2021 Oct 27. J Chem Inf Model. 2021. PMID: 34704748

8

Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes.

Foulon L, Hémeryck A, Landa G, Brut M. Foulon L, et al. Among authors: hemeryck a. Phys Chem Chem Phys. 2022 May 18;24(19):12011-12026. doi: 10.1039/d1cp03562b. Phys Chem Chem Phys. 2022. PMID: 35535766

9

Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles.

Simha C, Herrero-Saboya G, Giacomazzi L, Martin-Samos L, Hemeryck A, Richard N. Simha C, et al. Among authors: hemeryck a. Nanomaterials (Basel). 2023 Jul 21;13(14):2123. doi: 10.3390/nano13142123. Nanomaterials (Basel). 2023. PMID: 37513135 Free PMC article.

10

Exploring potential energy surfaces to reach saddle points above convex regions.

Gunde M, Jay A, Poberžnik M, Salles N, Richard N, Landa G, Mousseau N, Martin-Samos L, Hemeryck A. Gunde M, et al. Among authors: hemeryck a. J Chem Phys. 2024 Jun 21;160(23):232501. doi: 10.1063/5.0210097. J Chem Phys. 2024. PMID: 38884410

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