Marie-pierre P. Gaigeot
Evry, 91025, France
Last Updated: 09/26/2026
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Found 60 publications
What is the question, what is the technique?: general discussion.
Journal: Faraday discussions
Published: July 28, 2026
Large-Scale Calculation of Vibrational Sum Frequency Generation Spectra of Aqueous Interfaces.
Journal: Journal of chemical theory and computation
Published: March 12, 2026
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH.
Journal: The journal of physical chemistry. B
Published: June 09, 2025
Unraveling aqueous alcohol freezing: new theoretical tools from graph theory to extract molecular processes in MD simulations.
Journal: Faraday discussions
Published: February 26, 2025
Wetting of a Dynamically Patterned Surface Is a Time-Dependent Matter.
Journal: The journal of physical chemistry. B
Published: November 21, 2024
Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials.
Journal: Physical chemistry chemical physics : PCCP
Published: November 15, 2024
A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The "pop model".
Journal: The Journal of chemical physics
Published: July 31, 2024
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment.
Journal: Physical chemistry chemical physics : PCCP
Published: May 20, 2024
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules.
Journal: Journal of chemical theory and computation
Published: January 18, 2024
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts.
Journal: Journal of chemical information and modeling
Published: September 22, 2023
Last Updated: 09/26/2026