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Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (7), p.519-5199

2018

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The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.1037-1047

2012

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Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (4), p.22188-2222

2019

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

Angewandte Chemie International Edition, 2022-01, Vol.61 (5), p.e202112679-n/a

International ed. in English, 2022

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

Chemical reviews, 2020-04, Vol.120 (7), p.3233-3260

2020

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2D H‑Bond Network as the Topmost Skin to the Air–Water Interface

The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.3133-3141

2017

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Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

Journal of physics. Condensed matter, 2012-03, Vol.24 (12), p.124106-22

2012

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Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

Journal of the American Chemical Society, 2020-04, Vol.142 (15), p.6991-7000

2020

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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, 2018-05, Vol.148 (17), p.174701-174701

2018

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Molecular hydrophobicity at a macroscopically hydrophilic surface

Proceedings of the National Academy of Sciences - PNAS, 2019-01, Vol.116 (5), p.1520-1525

2019

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Algorithmic graph theory for post-processing molecular dynamics trajectories

Molecular physics, 2023-04, Vol.121 (7-8)

2023

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Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

The journal of physical chemistry letters, 2013-01, Vol.4 (1), p.83-87

2013

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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 Versa

Molecules (Basel, Switzerland), 2023-03, Vol.28 (7), p.2892

2023

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Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1438-1446

2020

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

The journal of physical chemistry letters, 2021-04, Vol.12 (15), p.3827-3836

2021

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

Scientific reports, 2016-04, Vol.6 (1), p.24287-24287, Article 24287

2016

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Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations

Angewandte Chemie International Edition, 2014-04, Vol.53 (14), p.3663-3666

International ed. in English, 2014

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

Proceedings of the National Academy of Sciences - PNAS, 2021-11, Vol.118 (47), p.1

2021

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Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (21), p.15693-1574

2024

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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, 2019-07, Vol.217, p.67-97

2019

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Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil

The journal of physical chemistry. B, 2003-09, Vol.107 (38), p.10344-10358

2003

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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

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-11, Vol.260, p.119864, Article 119864

Gaigeot, Marie-Pierre

2021

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Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3802-3813

2017

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Spectroscopic BIL-SFG Invariance Hides the Chaotropic Effect of Protons at the Air-Water Interface

Atmosphere, 2018-10, Vol.9 (10), p.396

2018

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Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides

Molecular physics, 2007-10, Vol.105 (19-22), p.2857-2878

2007

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Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions

The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties

Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

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

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

2D H‑Bond Network as the Topmost Skin to the Air–Water Interface

Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

Molecular hydrophobicity at a macroscopically hydrophilic surface

Algorithmic graph theory for post-processing molecular dynamics trajectories

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

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

Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization

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

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

Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations

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

Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment

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

Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil

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

Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters

Spectroscopic BIL-SFG Invariance Hides the Chaotropic Effect of Protons at the Air-Water Interface

Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides

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