Grau-Crespo R - Search Results

1

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.

2

Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9.

Arce-Molina J , Grau-Crespo R , Lewis DW , Ruiz-Salvador AR . Arce-Molina J , et al. Phys Chem Chem Phys. 2018 Jul 4;20(26):18047-18055. doi: 10.1039/c8cp01369a. Phys Chem Chem Phys. 2018. PMID: 29932198 Free article.

3

Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y₂(Sn,Ti)₂O₇.

Moran RF, McKay D, Tornstrom PC, Aziz A, Fernandes A, Grau-Crespo R, Ashbrook SE. Moran RF, et al. J Am Chem Soc. 2019 Nov 6;141(44):17838-17846. doi: 10.1021/jacs.9b09036. Epub 2019 Oct 22. J Am Chem Soc. 2019. PMID: 31591883 Free PMC article.

4

Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon.

Genovese C, Schuster ME, Gibson EK, Gianolio D, Posligua V, Grau-Crespo R, Cibin G, Wells PP, Garai D, Solokha V, Krick Calderon S, Velasco-Velez JJ, Ampelli C, Perathoner S, Held G, Centi G, Arrigo R. Genovese C, et al. Nat Commun. 2018 Mar 5;9(1):935. doi: 10.1038/s41467-018-03138-7. Nat Commun. 2018. PMID: 29507285 Free PMC article.

5

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

6

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.

7

Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate.

Gousseva E, Midgley SD, Seymour JM, Seidel R, Grau-Crespo R, Lovelock KRJ. Gousseva E, et al. Among authors: grau crespo r. J Phys Chem B. 2022 Dec 15;126(49):10500-10509. doi: 10.1021/acs.jpcb.2c06372. Epub 2022 Dec 1. J Phys Chem B. 2022. PMID: 36455069 Free PMC article.

8

Novel WS₂-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level Insights.

Martínez-Merino P, Midgley SD, Martín EI, Estellé P, Alcántara R, Sánchez-Coronilla A, Grau-Crespo R, Navas J. Martínez-Merino P, et al. ACS Appl Mater Interfaces. 2020 Feb 5;12(5):5793-5804. doi: 10.1021/acsami.9b18868. Epub 2020 Jan 24. ACS Appl Mater Interfaces. 2020. PMID: 31942792 Free article.

9

Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study.

Midgley SD, Hamad S, Butler KT, Grau-Crespo R. Midgley SD, et al. J Phys Chem Lett. 2021 Jun 3;12(21):5163-5168. doi: 10.1021/acs.jpclett.1c01031. Epub 2021 May 25. J Phys Chem Lett. 2021. PMID: 34032426 Free PMC article.

10

Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics.

Midgley SD, Di Tommaso D, Fleitmann D, Grau-Crespo R. Midgley SD, et al. Among authors: grau crespo r. ACS Earth Space Chem. 2021 Aug 19;5(8):2066-2073. doi: 10.1021/acsearthspacechem.1c00131. Epub 2021 Jul 27. ACS Earth Space Chem. 2021. PMID: 34476320 Free PMC article.

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