Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain

por Bakels, Sjors, Gaigeot, Marie-Pierre, Rijs, Anouk M.
Publicado 2020

HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts

por Hashemi, Ali, Bougueroua, Sana, Gaigeot, Marie-Pierre, Pidko, Evgeny A.
Publicado 2023

ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

por Hashemi, Ali, Bougueroua, Sana, Gaigeot, Marie-Pierre, Pidko, Evgeny A.
Publicado 2022

Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa

por Bougueroua, Sana, Bricage, Marie, Aboulfath, Ylène, Barth, Dominique, Gaigeot, Marie-Pierre
Publicado 2023

Water orientation and hydrogen-bond structure at the fluorite/water interface

por Khatib, Rémi, Backus, Ellen H. G., Bonn, Mischa, Perez-Haro, María-José, Gaigeot, Marie-Pierre, Sulpizi, Marialore
Publicado 2016

Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer

por Azimzadeh Sani, Mahnaz, Pavlopoulos, Nicholas G., Pezzotti, Simone, Serva, Alessandra, Cignoni, Paolo, Linnemann, Julia, Salanne, Mathieu, Gaigeot, Marie‐Pierre, Tschulik, Kristina
Publicado 2021

Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies

por Pezzotti, Simone, Serva, Alessandra, Sebastiani, Federico, Brigiano, Flavio Siro, Galimberti, Daria Ruth, Potier, Louis, Alfarano, Serena, Schwaab, Gerhard, Havenith, Martina, Gaigeot, Marie-Pierre
Publicado 2021

Molecular hydrophobicity at a macroscopically hydrophilic surface

por Cyran, Jenée D., Donovan, Michael A., Vollmer, Doris, Siro Brigiano, Flavio, Pezzotti, Simone, Galimberti, Daria R., Gaigeot, Marie-Pierre, Bonn, Mischa, Backus, Ellen H. G.
Publicado 2019

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

por Alfarano, Serena R., Pezzotti, Simone, Stein, Christopher J., Lin, Zhou, Sebastiani, Federico, Funke, Sarah, Hoberg, Claudius, Kolling, Inga, Ma, Chun Yu, Mauelshagen, Katja, Ockelmann, Thorsten, Schwaab, Gerhard, Fu, Li, Brubach, Jean-Blaise, Roy, Pascale, Head-Gordon, Martin, Tschulik, Kristina, Gaigeot, Marie-Pierre, Havenith, Martina
Publicado 2021