Výsledky vyhledávání - "Guillaume, Le Breton"

Liquid Water: When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

Autor: Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Publikováno v: The Journal of Physical Chemistry Letters. 14:4158-4163

Second Harmonic Scattering (SHS) is a method of choice to investigate the molecular structure of liquids. While a clear interpretation of SHS intensity exists for diluted solutions of dyes, the scattering due to solvents remains difficult to interpre

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4c6df7441dd5b67fa7014b60eab08c0
https://doi.org/10.1021/acs.jpclett.3c00546

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First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability

Autor: Claire Loison, Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou

Publikováno v: Physical Chemistry Chemical Physics. 24:19463-19472

The molecular first hyperpolarizability β contributes to second-order optical non-linear signals collected from molecular liquids. The second hyperpolarizability γ permits to model how the environment far away from a target molecule impacts its β.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4f8a32dfd5a80cc28377577841b18109
https://doi.org/10.1039/d2cp00803c

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First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included

Autor: Guillaume, Le Breton, Oriane, Bonhomme, Emmanuel, Benichou, Claire, Loison

Publikováno v: Physical chemistry chemical physics : PCCP. 24(32)

The molecular first hyperpolarizability

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7a6236717a2759c683afe34fca1ff957
https://pubmed.ncbi.nlm.nih.gov/35924873

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First hyperpolarizability of water in the bulk phase: long-range electrostatic effects included via the second hyperpolarizability

Autor: Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

The molecular first hyperpolarizability β contributes to second-order optical non-linear signals collected from molecular liquids. For the Second Harmonic Generation (SHG) response, the first hyperpolarizability β (2ω,ω,ω) often depends on the m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::550d88666de8e2352519d16a58f650d9
https://doi.org/10.26434/chemrxiv-2022-tvkmj

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Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c

Autor: Guillaume Le Breton, Thomas L. C. Jansen, Ana V. Cunha, Jens Bredenbeck, Luuk J. G. W. van Wilderen, Youssef El Khoury

Publikováno v: Journal of Chemical Physics, 154(12):124201. AMER INST PHYSICS
Journal of Chemical Physics
Journal of Chemical Physics, 2021, 154 (12), pp.124201. ⟨10.1063/5.0039969⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (12), pp.124201. ⟨10.1063/5.0039969⟩

Amide I difference spectroscopy is widely used to investigate protein function and structure changes. In this article, we show that the common approach of assigning features in amide I difference signals to distinct secondary structure elements in ma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05106af69d60188aad318c167bb6f23c
https://research.rug.nl/en/publications/10d54f3c-e081-45cf-a2a6-102cf4bb0187

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First hyperpolarizability of water at the air–vapor interface: a QM/MM study questions standard experimental approximations

Autor: Pierre-François Brevet, Emmanuel Benichou, Claire Loison, Oriane Bonhomme, Guillaume Le Breton

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (43), pp.24932-24941. ⟨10.1039/D1CP02258J⟩

International audience; Surface Second-Harmonic Generation (S-SHG) experiments provide a unique approach to probe interfaces. One important issue for S-SHG is how to interpret the S-SHG intensities at the molecular level. Established frameworks commo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2791fddfaf5ae2bb2d94551630edcab
https://hal.archives-ouvertes.fr/hal-03428115

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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Publikováno v: Zaguán: Repositorio Digital de la Universidad de Zaragoza
Universidad de Zaragoza
Addi. Archivo Digital para la Docencia y la Investigación
instname
Digital.CSIC. Repositorio Institucional del CSIC
The Journal of chemical physics 152 (2020). doi:10.1063/1.5142502
info:cnr-pdr/source/autori:Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier; Appel, Heiko; Borca, Carlos H.; Le Breton, Guillaume; Buchholz, Florian; Castro, Alberto; Corni, Stefano; Correa, Alfredo A.; De Giovannini, Umberto; Delgado, Alain; Bich, Florian G.; Flick, Johannes; Gil, Gabriel; Gomez, Adrian; Helbig, Nicole; Huebener, Hannes; Jestaedt, Rene; Jornet-Somoza, Joaquim; Larsen, Ask H.; Lebedeva, Irina, V; Lueders, Martin; Marques, Miguel A. L.; Ohlmann, Sebastian T.; Pipolo, Silvio; Rampp, Markus; Rozzi, Carlo A.; Strubbe, David A.; Sato, Shunsuke A.; Schaefer, Christian; Theophilou, Iris; Welden, Alicia; Rubio, Angel/titolo:Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems/doi:10.1063%2F1.5142502/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:152
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 12
Zaguán. Repositorio Digital de la Universidad de Zaragoza

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebbc8c715cfbd0cdc486fb4f7cf54f9b
http://zaguan.unizar.es/record/89766

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Molecular modeling of aqueous electrolytes at interfaces: effects of long-range dispersion forces and of ionic charge rescaling

Autor: Guillaume Le Breton, Laurent Joly

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152 (24), pp.241102. ⟨10.1063/5.0011058⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (24), pp.241102. ⟨10.1063/5.0011058⟩

Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a Coulomb poten

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