Marie-Pierre Gaigeot (M-P Gaigeot)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 28

Top Topics

Molecular Dynamics Simulations

High Resolution

Crystal Structure

Top Venues

The journal of physical chemistry letters

Faraday discussions

Journal of chemical theory and computation

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Ylène Aboulfath, Sana Bougueroua, Alvaro Cimas, Dominique Barth, Marie-Pierre Gaigeot
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules. Journal of chemical theory and computation 20 (3) (2024)
Ylène Aboulfath, Sana Bougueroua, Alvaro Cimas, Dominique Barth, Marie-Pierre Gaigeot
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules. Journal of chemical theory and computation 20 (3) (2024)
Marie-Anne Hervé du Penhoat, Alexandre Souchaud, Aashini Rajpal, Rodolphe Vuilleumier, Marie-Pierre Gaigeot, Ivano Tavernelli, Kentaro Fujii, Akinari Yokoya, Sergio Diaz-Tendero, Marie-Françoise Politis
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Marie-Anne Hervé du Penhoat, Alexandre Souchaud, Aashini Rajpal, Rodolphe Vuilleumier, Marie-Pierre Gaigeot, Ivano Tavernelli, Kentaro Fujii, Akinari Yokoya, Sergio Diaz-Tendero, Marie-Françoise Politis
Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment. Physical chemistry chemical physics : PCCP (2024)
Ylène Aboulfath, Sana Bougueroua, Alvaro Cimas, Dominique Barth, Marie-Pierre Gaigeot
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules. Journal of chemical theory and computation (2024)
Jose Leobardo Bañuelos, Eric Borguet, Gordon E Brown, Randall T Cygan, James J De Yoreo, Patricia M Dove, Marie-Pierre Gaigeot, Franz M Geiger, Julianne M Gibbs, Vicki H Grassian, Anastasia G Ilgen, Young-Shin Jun, Nadine J Kabengi, Lynn Katz, James D Kubicki, Johannes Lützenkirchen, Christine V Putnis, Richard C Remsing, Kevin M Rosso, Gernot Rother, Marialore Sulpizi, Mario Villalobos, Huichun Zhang
Oxide- and Silicate-Water Interfaces and Their Roles in Technology and the Environment. Chemical reviews (2023)
Sana Bougueroua, Marie Bricage, Ylène Aboulfath, Dominique Barth, Marie-Pierre Gaigeot
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa. Molecules (Basel, Switzerland) 28 (7) (2023)
Wanlin Chen, Stephanie E Sanders, Burak Özdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B Petersen, Marie-Pierre Gaigeot
On the Trail of Molecular Hydrophilicity and Hydrophobicity at Aqueous Interfaces. The journal of physical chemistry letters 14 (5) (2023)
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny A Pidko
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts. Journal of chemical information and modeling (2023)
Wanlin Chen, Stephanie E Sanders, Burak Özdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B Petersen, Marie-Pierre Gaigeot
On the Trail of Molecular Hydrophilicity and Hydrophobicity at Aqueous Interfaces. The journal of physical chemistry letters (2023)
Andrei Zviagin, Alvaro Cimas, Marie-Pierre Gaigeot, Oleg V Boyarkin
Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling. The journal of physical chemistry. A (2023)
Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny A Pidko
ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis. Journal of chemical theory and computation (2022)
Simone Pezzotti, Alessandra Serva, Federico Sebastiani, Flavio Siro Brigiano, Daria Ruth Galimberti, Louis Potier, Serena Alfarano, Gerhard W Schwaab, Martina Havenith, Marie-Pierre Gaigeot
Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies. The journal of physical chemistry letters 12 (15) (2021)
Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, Matteo Tommasini, Anouk M Rijs, Marie-Pierre Gaigeot
Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment. Faraday discussions 217 (0) (2020)
Aashish Tuladhar, Shalaka Dewan, Simone Pezzotti, Flavio Siro Brigiano, Fabrizio Creazzo, Marie-Pierre Gaigeot, Eric Borguet
Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces. Journal of the American Chemical Society 142 (15) (2020)
Jack Simons, Mark Johnson, Knut Asmis, Anne B McCoy, Steven Daly, Roland Wester, Anouk M Rijs, Peter Sarre, Marie-Pierre Gaigeot, Richard Mabbs, Kenneth D Jordan, Caroline Dessent, Daniel Neumark, Chin-Wen Chou, Benny Gerber, Otto Dopfer, Jos Oomens, Anna Krylov, Stephan Schlemmer, Stefan Willitsch, Jan Verlet, Robert Wild, Michael Gatchell, Mark Stockett, Jana Roithová, Martin K Beyer, Sotiris S Xantheas, Jemma Gibbard, Petr Dohnal
Pushing resolution in frequency and time: general discussion. Faraday discussions 217 (0) (2020)
Sjors Bakels, Eline M Meijer, Mart Greuell, Sebastiaan B A Porskamp, George Rouwhorst, Jerôme Mahé, Marie-Pierre Gaigeot, Anouk M Rijs
Interactions of aggregating peptides probed by IR-UV action spectroscopy. Faraday discussions 217 (0) (2020)
Musahid Ahmed, Knut Asmis, Ivan Avdonin, Martin K Beyer, Evan Bieske, Sana Bougueroua, Chin-Wen Chou, Steven Daly, Otto Dopfer, Lilian Ellis-Gibbings, Valerie Gabelica, Marie-Pierre Gaigeot, Michael Gatchell, Benny Gerber, Christopher Johnson, Mark Johnson, Kenneth D Jordan, Anna Krylov, Martin Mayer, Laura McCaslin, Anne B McCoy, Daniel M Neumark, Milan Ončák, Jos Oomens, Anouk M Rijs, Thomas Rizzo, Jana Roithová, Peter Sarre, Stephan Schlemmer, Jack Simons, Mark Stockett, Adam Trevitt, Jan Verlet, Xue-Bin Wang, Roland Wester, Stefan Willitsch, Sotiris S Xantheas
Controlling internal degrees: general discussion. Faraday discussions 217 (0) (2020)
Musahid Ahmed, Steven Daly, Caroline Dessent, Otto Dopfer, Valerie Gabelica, Marie-Pierre Gaigeot, Michael Gatchell, Benny Gerber, Jemma Gibbard, Christopher Johnson, Mark Johnson, Kenneth D Jordan, Anna Krylov, Kevin Lovelock, Martin Mayer, Laura McCaslin, Anne B McCoy, Daniel Neumark, Steen Brøndsted Nielsen, Jos Oomens, Anouk M Rijs, Thomas Rizzo, Jana Roithová, Jack Simons, Mark Stockett, Adam Trevitt, Jan Verlet, Xue-Bin Wang, Roland Wester, Sotiris S Xantheas
Going large(r): general discussion. Faraday discussions 217 (0) (2020)
Sjors Bakels, Marie-Pierre Gaigeot, Anouk M Rijs
Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain. Chemical reviews 120 (7) (2020)
V Conti Nibali, Simone Pezzotti, F Sebastiani, Daria Ruth Galimberti, Gerhard W Schwaab, Matthias Heyden, Marie-Pierre Gaigeot, Martina Havenith
Wrapping Up Hydrophobic Hydration: Locality Matters. The journal of physical chemistry letters 11 (12) (2020)
Yuan Fang, Dominika Lesnicki, Kristin J Wall, Marie-Pierre Gaigeot, Marialore Sulpizi, Veronica Vaida, Vicki H Grassian
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study. The journal of physical chemistry. A 123 (5) (2019)
Fabrizio Creazzo, Daria Ruth Galimberti, Simone Pezzotti, Marie-Pierre Gaigeot
DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment. The Journal of chemical physics 150 (4) (2019)
Simone Pezzotti, Alessandra Serva, Marie-Pierre Gaigeot
2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations. The Journal of chemical physics 148 (17) (2018)
Marie-Anne Hervé du Penhoat, Nely Rodrı Guez Moraga, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Ivano Tavernelli, Marie-Fraņcoise Politis
Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation. The journal of physical chemistry. A 122 (24) (2018)
S Bougueroua, Riccardo Spezia, S Pezzotti, S Vial, F Quessette, D Barth, Marie-Pierre Gaigeot
Graph theory for automatic structural recognition in molecular dynamics simulations. The Journal of chemical physics 149 (18) (2018)
Simone Pezzotti, Daria Ruth Galimberti, Marie-Pierre Gaigeot
2D H-Bond Network as the Topmost Skin to the Air-Water Interface. The journal of physical chemistry letters 8 (13) (2017)
Daria R Galimberti, Alberto Milani, Matteo Tommasini, Chiara Castiglioni, Marie-Pierre Gaigeot
Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters. Journal of chemical theory and computation 13 (8) (2017)