Marie-Pierre Gaigeot
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Explore the profile of Marie-Pierre Gaigeot including associated specialties, affiliations and a list of published articles.
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80
Citations
478
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Recent Articles
1.
AbouHaidar R, Bougueroua S, Duflot D, Gaigeot M, Wyslouzil B, Toubin C
Faraday Discuss
. 2025 Feb;
PMID: 40008419
Ice clouds in the upper troposphere are crucial for regulating Earth's climate by affecting stratospheric humidity and the global radiative balance. A key aspect of cloud formation is heterogeneous ice...
2.
Chen W, Kroutil O, Predota M, Pezzotti S, Gaigeot M
J Phys Chem B
. 2024 Nov;
128(48):11914-11923.
PMID: 39571091
In nature and many technological applications, aqueous solutions are in contact with patterned surfaces, which are dynamic over time scales spanning from ps to μs. For instance, in biology, exposed...
3.
Bougueroua S, Kolganov A, Helain C, Zens C, Barth D, Pidko E, et al.
Phys Chem Chem Phys
. 2024 Nov;
27(3):1298-1309.
PMID: 39545384
Some of our recent developments and applications of algorithmic graph theory for extracting the physical and chemical properties of materials from molecular dynamics simulations are presented. From the chemical viewpoint,...
4.
Li X, Brigiano F, Pezzotti S, Liu X, Chen W, Chen H, et al.
Nat Chem
. 2024 Oct;
17(2):198-203.
PMID: 39402251
Oxide-water interfaces host a wide range of important reactions in nature and modern industrial applications; however, accurate knowledge about these interfaces is still lacking at the molecular level owing to...
5.
Chen W, Louaas D, Brigiano F, Pezzotti S, Gaigeot M
J Chem Phys
. 2024 Oct;
161(14).
PMID: 39392142
Existing methods to compute theoretical spectra are restricted to the use of time-correlation functions evaluated from accurate atomistic molecular dynamics simulations, often at the ab initio level. The molecular interpretation...
6.
Herve du Penhoat M, Souchaud A, Rajpal A, Vuilleumier R, Gaigeot M, Tavernelli I, et al.
Phys Chem Chem Phys
. 2024 May;
26(21):15693-15704.
PMID: 38766756
molecular dynamics simulations are used to investigate the fragmentation dynamics following the double ionization of 2-deoxy-D-ribose (DR), a major component in the DNA chain. Different ionization scenarios are considered to...
7.
Aboulfath Y, Bougueroua S, Cimas A, Barth D, Gaigeot M
J Chem Theory Comput
. 2024 Jan;
20(3):1019-1035.
PMID: 38236138
A novel approach based on a coarse-grained representation of topological graphs is proposed for the automatic analysis of molecular dynamics (MD) trajectories of hydrogen-bonded (H-Bonded) flexible biomolecules. Herein, our approach...
8.
Hashemi A, Bougueroua S, Gaigeot M, Pidko E
J Chem Inf Model
. 2023 Sep;
63(19):6081-6094.
PMID: 37738303
A method is introduced for the automated analysis of reactivity exploration for extended in silico databases of transition-metal catalysts. The proposed workflow is designed to tackle two key challenges for...
9.
Zviagin A, Cimas A, Gaigeot M, Boyarkin O
J Phys Chem A
. 2023 May;
127(22):4832-4837.
PMID: 37218988
Amino acids and peptides generally exhibit zwitterionic forms with salt bridge (SB) structures in solution but charge-solvated (CS) motifs in the gas phase. Here, we report a study of non-covalent...
10.
Banuelos J, Borguet E, Brown Jr G, Cygan R, DeYoreo J, Dove P, et al.
Chem Rev
. 2023 May;
123(10):6413-6544.
PMID: 37186959
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human activities such as agriculture, water purification, energy production and storage, environmental contaminant remediation, and nuclear waste...