Grau-Crespo R - Search Results

1

Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO₂-Acetic Acid Interface.

Hussain H, Torrelles X, Cabailh G, Rajput P, Lindsay R, Bikondoa O, Tillotson M, Grau-Crespo R, Zegenhagen J, Thornton G. Hussain H, et al. J Phys Chem C Nanomater Interfaces. 2016 Apr 14;120(14):7586-7590. doi: 10.1021/acs.jpcc.6b00186. Epub 2016 Mar 18. J Phys Chem C Nanomater Interfaces. 2016. PMID: 27110318 Free PMC article.

2

Polaron-Adsorbate Coupling at the TiO₂(110)-Carboxylate Interface.

Tanner AJ, Wen B, Ontaneda J, Zhang Y, Grau-Crespo R, Fielding HH, Selloni A, Thornton G. Tanner AJ, et al. J Phys Chem Lett. 2021 Apr 15;12(14):3571-3576. doi: 10.1021/acs.jpclett.1c00678. Epub 2021 Apr 5. J Phys Chem Lett. 2021. PMID: 33819053 Free PMC article.

3

Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation study.

Wang Q, Grau-Crespo R, de Leeuw NH. Wang Q, et al. J Phys Chem B. 2011 Dec 1;115(47):13854-61. doi: 10.1021/jp200378q. Epub 2011 Nov 7. J Phys Chem B. 2011. PMID: 22011346

4

Anion-Dependent Strength Scale of Interactions in Ionic Liquids from X-ray Photoelectron Spectroscopy, Ab Initio Molecular Dynamics, and Density Functional Theory.

Gousseva E, Towers Tompkins FK, Seymour JM, Parker LG, Clarke CJ, Palgrave RG, Bennett RA, Grau-Crespo R, Lovelock KRJ. Gousseva E, et al. Among authors: grau crespo r. J Phys Chem B. 2024 May 23;128(20):5030-5043. doi: 10.1021/acs.jpcb.4c00362. Epub 2024 May 10. J Phys Chem B. 2024. PMID: 38727250 Free PMC article.

5

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄.

Santos-Carballal D, Roldan A, Grau-Crespo R, de Leeuw NH. Santos-Carballal D, et al. Phys Chem Chem Phys. 2014 Oct 21;16(39):21082-97. doi: 10.1039/c4cp00529e. Epub 2014 May 30. Phys Chem Chem Phys. 2014. PMID: 24874778

6

Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis.

Ontaneda J, Singh A, Waghmare UV, Grau-Crespo R. Ontaneda J, et al. J Phys Condens Matter. 2018 May 10;30(18):185701. doi: 10.1088/1361-648X/aab883. Epub 2018 Mar 21. J Phys Condens Matter. 2018. PMID: 29561736

7

Double-well potential energy surface in the interaction between h-BN and Ni(111).

Ontaneda J , Viñes F , Illas F , Grau-Crespo R . Ontaneda J , et al. Phys Chem Chem Phys. 2019 May 29;21(21):10888-10894. doi: 10.1039/c8cp07880g. Phys Chem Chem Phys. 2019. PMID: 30912534

8

Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics.

Garrote-Márquez A, Lodeiro L, Suresh R, Cruz Hernández N, Grau-Crespo R, Menéndez-Proupin E. Garrote-Márquez A, et al. Among authors: grau crespo r. J Phys Chem C Nanomater Interfaces. 2023 Aug 8;127(32):15901-15910. doi: 10.1021/acs.jpcc.3c02376. eCollection 2023 Aug 17. J Phys Chem C Nanomater Interfaces. 2023. PMID: 37609385 Free PMC article.

9

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2.

Grau-Crespo R, Schwingenschlögl U. Grau-Crespo R, et al. J Phys Condens Matter. 2011 Aug 24;23(33):334216. doi: 10.1088/0953-8984/23/33/334216. Epub 2011 Aug 3. J Phys Condens Matter. 2011. PMID: 21813944

10

Understanding the origin of disorder in kesterite-type chalcogenides A₂ZnBQ₄ (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions.

Mangelis P, Aziz A, da Silva I, Grau-Crespo R, Vaqueiro P, Powell AV. Mangelis P, et al. Phys Chem Chem Phys. 2019 Sep 21;21(35):19311-19317. doi: 10.1039/c9cp03630j. Epub 2019 Aug 27. Phys Chem Chem Phys. 2019. PMID: 31451820

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