David G - Search Results

1

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.

Irons TJP, Spence L, David G, Speake BT, Helgaker T, Teale AM. Irons TJP, et al. Among authors: david g. J Phys Chem A. 2020 Feb 20;124(7):1321-1333. doi: 10.1021/acs.jpca.9b10833. Epub 2020 Feb 10. J Phys Chem A. 2020. PMID: 31986039

2

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.

3

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.

4

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.

5

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.

6

Qualitative Views on the Polyradical Character of Long Acenes.

Trinquier G, David G, Malrieu JP. Trinquier G, et al. Among authors: david g. J Phys Chem A. 2018 Aug 30;122(34):6926-6933. doi: 10.1021/acs.jpca.8b03344. Epub 2018 Aug 17. J Phys Chem A. 2018. PMID: 30067367

7

Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory.

David G, Wennmohs F, Neese F, Ferré N. David G, et al. Inorg Chem. 2018 Oct 15;57(20):12769-12776. doi: 10.1021/acs.inorgchem.8b01970. Epub 2018 Sep 26. Inorg Chem. 2018. PMID: 30256625

8

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

9

Consistent spin decontamination of broken-symmetry calculations of diradicals.

David G, Trinquier G, Malrieu JP. David G, et al. J Chem Phys. 2020 Nov 21;153(19):194107. doi: 10.1063/5.0029201. J Chem Phys. 2020. PMID: 33218250

10

Dedicated locking plate reduces non-union risk in open ankle fusion in obese patients.

Nicot C, David G, Marc C, Hubert L, Rony L. Nicot C, et al. Among authors: david g. Orthop Traumatol Surg Res. 2024 May 2:103901. doi: 10.1016/j.otsr.2024.103901. Online ahead of print. Orthop Traumatol Surg Res. 2024. PMID: 38703887

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