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M

Marie‐Pierre Gaigeot

Universite Paris Saclay

40H指数
192论文数
5.8K被引数
收录论文 54
发表时间
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The surface in silico: general discussion表面模拟：一般讨论
errFaraday Discussions
IF3.1
err2026-08-11
err0
PREAI
errRakesh Arul; Ellen H. G. Backus; Christopher Baddeley; Eric Borguet; Connor L. Box; Rohit Chikkaraddy; Álvaro Cimas; Angel Cuesta; Philip R. Davies; Paul M. Donaldson; Alexander P. Fellows; Davide Ferri; Renee R. Frontiera; Marie-Pierre Gaigeot; Adrian M. Gardner; Ana M. Gómez-Marín; Zsuzsanna Heiner; Nils Hertl; Nathaniel J. D. Hill; Dennis K. Hore; Lasse Jensen; Sergio Kogikoski, Jr.; David Lennon; Xia Li; Matthew Oakes; Ciarán O’Brien; Poul B. Petersen; Simone Pezzotti; Rasmita Raval; Emilie Ringe; Günther Rupprechter; Nicolas Spiesshofer; Anton Tamtögl; Daniela Täuber; Martin Thämer; Caleb Todd; Bert M. Weckhuysen; Wolf Widdra; Tao Yang
err分享
err收藏
Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures氧化界面处水的水平和垂直组织及其SFG振动特征
errFaraday Discussions
IF3.1
err2026-02-01
err0
errOAAI
errCimas, Alvaro; Bougueroua, Sana; Yang, Yijing; Damirova, Nargiz; Chauvin, Terry; Iablonovskii, Evgenii; Gaigeot, Marie-Pierre
err分享
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Surface Speciation of α-Al2O3 (1102) in Contact with Liquid Water
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-03-01
err0
PREAI
errPotier, Louis; Pezzotti, Simone; Gaigeot, Marie-Pierre; Cimas, Alvaro
err分享
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Unraveling aqueous alcohol freezing: new theoretical tools from graph theory to extract molecular processes in MD simulations
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err0
PREAI
errAbouhaidar, Rawan; Bougueroua, Sana; Duflot, Denis; Gaigeot, Marie-Pierre; Wyslouzil, Barbara; Toubin, Celine
err分享
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A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The pop model
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-10-11
err2
PREAI
errChen, Wanlin; Louaas, Dorian; Brigiano, Flavio Siro; Pezzotti, Simone; Gaigeot, Marie-Pierre
err分享
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Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-18
err2
PREAI
errAboulfath, Ylene; Bougueroua, Sana; Cimas, Alvaro; Barth, Dominique; Gaigeot, Marie-Pierre
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HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-09-22
err6
errOAAI
errHashemi, Ali; Bougueroua, Sana; Gaigeot, Marie-Pierre; Pidko, Evgeny A.
err分享
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Second-Harmonic Generation Provides Insight into the Screening Response of the Liquid Water Interface
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-07-17
err9
PREAI
errRay, Kamal K. K.; Limaye, Aditya; Ng, Ka Chon; Saha, Ankur; Shin, Sucheol; Biswas, Biswajit; Gaigeot, Marie-Pierre; Pezzotti, Simone; Willard, Adam P. P.; Allen, Heather C. C.
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Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice VersaMD模拟中的算法图论，强化学习和博弈论: 从3D结构到拓扑2d分子图 (2D-MolGraphs)，反之亦然
errMOLECULES
IF4.6
err2023-03-23
err5
errOAAI
errBougueroua, Sana; Bricage, Marie; Aboulfath, Ylene; Barth, Dominique; Gaigeot, Marie-Pierre
err分享
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ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-11-02
err19
errOAAI
errHashemi, Ali; Bougueroua, Sana; Gaigeot, Marie-Pierre; Pidko, Evgeny A.
err分享
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Stripping away ion hydration shells in electrical double-layer formation: Water networks matter
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2021-11-15
err33
errOAAI
errAlfarano, 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
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Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go
errSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
IF4.6
err2021-11-01
err13
errOAAI
errGaigeot, Marie-Pierre
err分享
err收藏
Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2020-06-16
err12
PREAI
errKroutil, Ondrej; Pezzotti, Simone; Gaigeot, Marie-Pierre; Predota, Milan
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The contribution of surfaces to the Raman spectrum of snow表面对雪的拉曼光谱的贡献
errAPPLIED SURFACE SCIENCE
IF6.9
err2020-06-01
err8
PREAI
errMaggiore, Ettore; Galimberti, Daria R.; Tommasini, Matteo; Gaigeot, Marie-Pierre; Ossi, Paolo M.
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Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2020-04-01
err67
errOAAI
errTuladhar, Aashish; Dewan, Shalaka; Pezzotti, Simone; Brigiano, Flavio Siro; Creazzo, Fabrizio; Gaigeot, Marie-Pierre; Borguet, Eric
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Molecular hydrophobicity at a macroscopically hydrophilic surface
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2019-01-17
err126
errOAAI
errCyran, Jenee D.; Donovan, Michael A.; Vollmer, Doris; Brigiano, Flavio Siro; Pezzotti, Simone; Galimberti, Daria R.; Gaigeot, Marie-Pierre; Bonn, Mischa; Backus, Ellen H. G.
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Going large(r): general discussion
errFARADAY DISCUSSIONS
IF3.1
err2019-01-01
err1
errOAAI
errAhmed, Musahid; Daly, Steven; Dessent, Caroline; Dopfer, Otto; Gabelica, Valerie; Gaigeot, Marie-Pierre; Gatchell, Michael; Gerber, Benny; Gibbard, Jemma; Johnson, Christopher; Johnson, Mark; Jordan, Kenneth; Krylov, Anna; Lovelock, Kevin; Mayer, Martin; McCaslin, Laura; McCoy, Anne B.; Neumark, Daniel; Nielsen, Steen Brondsted; Oomens, Jos; Rijs, Anouk; Rizzo, Thomas; Roithova, Jana; Simons, Jack; Stockett, Mark; Trevitt, Adam; Verlet, Jan; Wang, Xue-Bin; Wester, Roland; Xantheas, Sotiris
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Controlling internal degrees: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2019-01-01
err1
PREAI
errAhmed, Musahid; Asmis, Knut; Avdonin, Ivan; Beyer, Martin K.; Bieske, Evan; Bougueroua, Sana; Chou, Chin-wen; Daly, Steven; Dopfer, Otto; Ellis-Gibbings, Lilian; Gabelica, Valerie; Gaigeot, Marie-Pierre; Gatchell, Michael; Gerber, Benny; Johnson, Christopher; Johnson, Mark; Jordan, Kenneth; Krylov, Anna; Mayer, Martin; McCaslin, Laura; McCoy, Anne B.; Neumark, Daniel; Oncak, Milan; Oomens, Jos; Rijs, Anouk; Rizzo, Thomas; Roithova, Jana; Sarre, Peter; Schlemmer, Stephan; Simons, Jack; Stockett, Mark; Trevitt, Adam; Verlet, Jan; Wang, Xue-Bin; Wester, Roland; Willitsch, Stefan; Xantheas, Sotiris
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Pushing resolution in frequency and time: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2019-01-01
err1
PREAI
errSimons, Jack; Johnson, Mark; Asmis, Knut; McCoy, Anne B.; Daly, Steven; Wester, Roland; Rijs, Anouk; Sarre, Peter; Gaigeot, Marie-Pierre; Mabbs, Richard; Jordan, Kenneth; Dessent, Caroline; Neumark, Daniel; Chou, Chin-wen; Gerber, Benny; Dopfer, Otto; Oomens, Jos; Krylov, Anna; Schlemmer, Stephan; Willitsch, Stefan; Verlet, Jan; Wild, Robert; Gatchell, Michael; Stockett, Mark; Roithova, Jana; Beyer, Martin K.; Xantheas, Sotiris; Gibbard, Jemma; Dohnal, Petr
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Interactions of aggregating peptides probed by IR-UV action spectroscopy
errFARADAY DISCUSSIONS
IF3.1
err2019-01-01
err17
errOAAI
errBakels, Sjors; Meijer, ElineM.; Greuell, Mart; Porskamp, Sebastiaan B. A.; Rouwhorst, George; Mahe, Jerome; Gaigeot, Marie-Pierre; Rijs, Anouk M.
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研究方向

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