Grégoire David - Search Results

Year	Number of Results
2011	1
2015	1
2016	1
2017	1
2018	4
2019	6
2020	7
2021	3
2022	4
2023	2
2024	2

1

What governs magnetic exchange couplings in radical-bridged dinuclear complexes?

David G, Duplaix-Rata G, Le Guennic B. David G, et al. Phys Chem Chem Phys. 2024 Mar 13;26(11):8952-8964. doi: 10.1039/d3cp06243k. Phys Chem Chem Phys. 2024. PMID: 38436408

2

A molecular density functional theory for associating fluids in 3D geometries.

Barthes A, Bernet T, Grégoire D, Miqueu C. Barthes A, et al. Among authors: gregoire d. J Chem Phys. 2024 Feb 7;160(5):054704. doi: 10.1063/5.0180795. J Chem Phys. 2024. PMID: 38341691

3

Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT.

Duplaix-Rata G, Le Guennic B, David G. Duplaix-Rata G, et al. Among authors: david g. Phys Chem Chem Phys. 2023 May 24;25(20):14170-14178. doi: 10.1039/d3cp00697b. Phys Chem Chem Phys. 2023. PMID: 37162514 Free article.

4

Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method.

David G, Ferré N, Le Guennic B. David G, et al. J Chem Theory Comput. 2023 Jan 10;19(1):157-173. doi: 10.1021/acs.jctc.2c01022. Epub 2022 Dec 7. J Chem Theory Comput. 2023. PMID: 36475691

5

An Embedded Fragment Method for Molecules in Strong Magnetic Fields.

Speake BT, Irons TJP, Wibowo M, Johnson AG, David G, Teale AM. Speake BT, et al. Among authors: david g. J Chem Theory Comput. 2022 Dec 13;18(12):7412-7427. doi: 10.1021/acs.jctc.2c00865. Epub 2022 Nov 22. J Chem Theory Comput. 2022. PMID: 36414537 Free PMC article.

6

Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C_4n rings.

David G, Ben Amor N, Zeng T, Suaud N, Trinquier G, Malrieu JP. David G, et al. J Chem Phys. 2022 Jun 14;156(22):224104. doi: 10.1063/5.0090129. J Chem Phys. 2022. PMID: 35705394

7

Biocomposites from poly(3-hydroxybutyrate-co-3-hydroxyvalerate) and lignocellulosic fillers: Processes stored in data warehouse structured by an ontology.

Munch M, Buche P, Dervaux S, Breysse A, Berthet MA, David G, Lammi S, Rol F, Viretto A, Angellier-Coussy H. Munch M, et al. Among authors: david g. Data Brief. 2022 Apr 22;42:108191. doi: 10.1016/j.dib.2022.108191. eCollection 2022 Jun. Data Brief. 2022. PMID: 35515991 Free PMC article.

8

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.

David G, Irons TJP, Fouda AEA, Furness JW, Teale AM. David G, et al. J Chem Theory Comput. 2021 Sep 14;17(9):5492-5508. doi: 10.1021/acs.jctc.1c00236. Epub 2021 Aug 16. J Chem Theory Comput. 2021. PMID: 34517708 Free article.

9

Early remodeling of the colonic mucosa after allogeneic hematopoietic stem cells transplantation: An open-label controlled pilot study on 19 patients.

Coron E, Esnaud E, Chevallier P, Bessard A, Perez Cuadrado-Robles E, David G, Bossard C, Brégéon J, Jarry A, Neunlist M, Quénéhervé L. Coron E, et al. Among authors: david g. United European Gastroenterol J. 2021 Oct;9(8):955-963. doi: 10.1002/ueg2.12128. Epub 2021 Aug 25. United European Gastroenterol J. 2021. PMID: 34431618 Free PMC article.

10

Optimizing Molecular Geometries in Strong Magnetic Fields.

Irons TJP, David G, Teale AM. Irons TJP, et al. Among authors: david g. J Chem Theory Comput. 2021 Apr 13;17(4):2166-2185. doi: 10.1021/acs.jctc.0c01297. Epub 2021 Mar 16. J Chem Theory Comput. 2021. PMID: 33724812 Free PMC article.

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