Jeanmairet G - Search Results

1

Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution.

Labat M, Giner E, Jeanmairet G. Labat M, et al. Among authors: jeanmairet g. J Chem Phys. 2024 Jul 7;161(1):014113. doi: 10.1063/5.0213426. J Chem Phys. 2024. PMID: 38958166

2

Dielectric response of confined water films from a classical density functional theory perspective.

Borgis D, Laage D, Belloni L, Jeanmairet G. Borgis D, et al. Among authors: jeanmairet g. Chem Sci. 2023 Sep 8;14(40):11141-11150. doi: 10.1039/d3sc01267k. eCollection 2023 Oct 18. Chem Sci. 2023. PMID: 37860645 Free PMC article.

3

Electron transfer of functionalized quinones in acetonitrile.

Hsu TY, Berthin R, Serva A, Reeves K, Salanne M, Jeanmairet G. Hsu TY, et al. Among authors: jeanmairet g. J Chem Phys. 2022 Sep 7;157(9):094103. doi: 10.1063/5.0102238. J Chem Phys. 2022. PMID: 36075704

4

Microscopic Simulations of Electrochemical Double-Layer Capacitors.

Jeanmairet G, Rotenberg B, Salanne M. Jeanmairet G, et al. Chem Rev. 2022 Jun 22;122(12):10860-10898. doi: 10.1021/acs.chemrev.1c00925. Epub 2022 Apr 7. Chem Rev. 2022. PMID: 35389636 Free PMC article. Review.

5

Multi-scale simulation of the adsorption of lithium ion on graphite surface: From quantum Monte Carlo to molecular density functional theory.

Ruggeri M, Reeves K, Hsu TY, Jeanmairet G, Salanne M, Pierleoni C. Ruggeri M, et al. Among authors: jeanmairet g. J Chem Phys. 2022 Mar 7;156(9):094709. doi: 10.1063/5.0082944. J Chem Phys. 2022. PMID: 35259900

6

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional.

Borgis D, Luukkonen S, Belloni L, Jeanmairet G. Borgis D, et al. Among authors: jeanmairet g. J Chem Phys. 2021 Jul 14;155(2):024117. doi: 10.1063/5.0057506. J Chem Phys. 2021. PMID: 34266282

7

Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions.

Hsu TY, Jeanmairet G. Hsu TY, et al. Among authors: jeanmairet g. J Chem Phys. 2021 Apr 7;154(13):131102. doi: 10.1063/5.0048343. J Chem Phys. 2021. PMID: 33832266

8

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory.

Jeanmairet G, Levesque M, Borgis D. Jeanmairet G, et al. J Chem Theory Comput. 2020 Nov 10;16(11):7123-7134. doi: 10.1021/acs.jctc.0c00729. Epub 2020 Oct 21. J Chem Theory Comput. 2020. PMID: 32894674

9

Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation.

Borgis D, Luukkonen S, Belloni L, Jeanmairet G. Borgis D, et al. Among authors: jeanmairet g. J Phys Chem B. 2020 Aug 6;124(31):6885-6893. doi: 10.1021/acs.jpcb.0c04496. Epub 2020 Jul 28. J Phys Chem B. 2020. PMID: 32649201

10

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile.

Reeves KG , Serva A , Jeanmairet G , Salanne M . Reeves KG , et al. Among authors: jeanmairet g. Phys Chem Chem Phys. 2020 May 21;22(19):10561-10568. doi: 10.1039/c9cp06658f. Epub 2020 Feb 19. Phys Chem Chem Phys. 2020. PMID: 32073058

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