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11 results in Authors: Marie-Pierre Gaigeot

Interactions of Aggregating Peptides Probed by IR-UV Action Spectroscopy

Sjors Bakels, E.M. Meijer, Mart Greuell, Sebastiaan Porskamp, George Rouwhorst, Jerome Mahe, Marie-Pierre Gaigeot, Anouk Rijs

Version 1 posted 28 November 2018

556

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Physical Chemistry

Working Paper

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

Serena Rosa Alfarano, Simone Pezzotti, Christopher Stein, Zhou Lin, federico sebastiani, Sarah Funke, Katja Mauelshagen, Claudius Hoberg, Inga kolling, Chun Yu Ma, T Ockelmann, G. Schwaab, Li Fu, JB brubach, roy pascale, Martin Head-Gordon, Marie-Pierre Gaigeot, Kristina Tschulik, martina havenith

Version 1 posted 09 February 2021

667

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Physical Chemistry

Working Paper

GaTewAY : Graph theory-based software for automatic analysis of molecular conformers generated over time

Sana Bougueroua, Franck Quessette, Dominique Barth, Marie-Pierre Gaigeot

Version 2 posted 27 October 2022

471

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Physical Chemistry

Working Paper

A Simplified Method for Theoretical Sum Frequency Generation Spectroscopy Calculation and Interpretation: the “pop model”

Wanlin Chen, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Marie-Pierre Gaigeot

Version 1 posted 08 September 2023

299

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Physical Chemistry

Working Paper

Second-harmonic generation provides insight into the screening response of the liquid water interface

Kamal Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Biswajit Biswas, Marie-Pierre Gaigeot, Simone Pezzotti, Adam Willard, Heather Allen

Version 5 posted 26 June 2023

1,583

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Theoretical and Computational Chemistry

Working Paper

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

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 01 September 2023

455

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Physical Chemistry

Working Paper

On the trail of molecular hydrophilicity and hydrophobicity at aqueous interfaces

Wanlin Chen, Stephanie E. Sanders, Burak Ozdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B. Petersen, Marie-Pierre Gaigeot

Version 2 posted 01 November 2022

418

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Theoretical and Computational Chemistry

Working Paper

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 18 October 2022

514

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Physical Chemistry

Working Paper

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards

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

Version 1 posted 03 November 2022

232

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Theoretical and Computational Chemistry

Working Paper

Algorithmic graph theory for post-processing molecular dynamics trajectories

Sana Bougueroua, Ylene Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Version 1 posted 27 October 2022

404

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11 results in Marie-Pierre Gaigeot in Authors: Marie-Pierre Gaigeot

Interactions of Aggregating Peptides Probed by IR-UV Action Spectroscopy

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

GaTewAY : Graph theory-based software for automatic analysis of molecular conformers generated over time

A Simplified Method for Theoretical Sum Frequency Generation Spectroscopy Calculation and Interpretation: the “pop model”

Second-harmonic generation provides insight into the screening response of the liquid water interface

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

On the trail of molecular hydrophilicity and hydrophobicity at aqueous interfaces

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards

Algorithmic graph theory for post-processing molecular dynamics trajectories

11 results in Authors: Marie-Pierre Gaigeot