Germain Salvato Vallverdu

Documents

Publications

	Reactive molecular dynamics simulations of plastics pyrolysis with additives: Comparison of ReaxFF branches and experimental results Matthieu Wolf , Germain Salvato Vallverdu Journal of Analytical and Applied Pyrolysis, 2024, 177, pp.106266. ⟨10.1016/j.jaap.2023.106266⟩ Article dans une revue hal-04336260v1
	Development of polymer films and biological matrices standards for selenium, mercury and endogenous elements quantitative LA-ICP MS imaging in entire rainbow trout fry Laurie Labeyrie , Germain Vallverdu , Dominique Michau , Stéphanie Fontagné-Dicharry , Sandra Mounicou Microchemical Journal, 2023, 194, pp.109204. ⟨10.1016/j.microc.2023.109204⟩ Article dans une revue hal-04197105v1
	Selective Detection of Choline in Pseudophysiological Medium with a Fluorescent Cage Receptor Nicolas Fantozzi , Rémi Pétuya , Alberto Insuasty , Germain Salvato Vallverdu , Emilie Genin Organic Letters, 2023, 25 (14), pp.2444-2449. ⟨10.1021/acs.orglett.3c00606⟩ Article dans une revue hal-04072300v1
	Aggregation of Asphaltene Subfractions A1 and A2 in Different Solvents from the Perspective of Molecular Dynamics Simulations Orlando Villegas , Germain Salvato Vallverdu , Brice Bouyssiere , Sócrates Acevedo , Jimmy Castillo Energy & Fuels, 2023, 37 (4), pp.2681-2691. ⟨10.1021/acs.energyfuels.2c03054⟩ Article dans une revue hal-03996687v1
	Volatile fingerprint of food products with untargeted SIFT-MS data coupled with mixomics methods for profile discrimination: application case on cheese Marine Reyrolle , Mylène Ghislain , Noëlle Bru , Germain Vallverdu , Thierry Pigot Food Chemistry, 2022, 369, pp.130801. ⟨10.1016/j.foodchem.2021.130801⟩ Article dans une revue hal-03318841v1
	Relating the electrochemical behavior of Birnessite to the morphology and specific surface: interest of studying the surface reactivity Alexia Lemoine , Ronan Invernizzi , Germain Salvato Vallverdu , Jacob Olchowka , Liliane Guerlou-Demourgues ACS Applied Energy Materials, 2022, 5 (10), pp.12359-12372. ⟨10.1021/acsaem.2c01942⟩ Article dans une revue hal-03872467v1
	Unravelling the morphological dependency of the LiNi0.6Mn0.2Co0.2O2 layered oxide reactivity in Li-ion batteries Adrien Soloy , Delphine Flahaut , Jean-Bernard Ledeuil , Joachim Allouche , Dominique Foix ACS Applied Energy Materials, 2022, 5 (7), pp.8669-8685. ⟨10.1021/acsaem.2c01223⟩ Article dans une revue hal-03684103v1
	Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics Orlando Villegas , Germain Salvato Vallverdu , Brice Bouyssière , Socrates Acevedo , Jimmy Castillo Fuel, 2022, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩ Article dans une revue hal-03872557v1
	Effect of particle size on LiNi0.6Mn0.2Co0.2O2 layered oxide performance in Li-Ion batteries Adrien Soloy , Delphine Flahaut , Joachim Allouche , Dominique Foix , Germain Vallverdu ACS Applied Energy Materials, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsaem.1c03924⟩ Article dans une revue hal-03662948v1
	Reactivity at the electrode-electrolyte interfaces in Li-ion and gel electrolyte lithium batteries for LiNi0.6Mn0.2Co0.2O2 with different particle sizes Adrien Soloy , Delphine Flahaut , Dominique Foix , Joachim Allouche , Germain Vallverdu ACS Applied Materials & Interfaces, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsami.2c04249⟩ Article dans une revue hal-03684124v1
	Development of a novel ReaxFF reactive potential for organochloride molecules Matthieu Wolf , Didier Bégué , Germain Salvato Vallverdu Journal of Chemical Physics, 2022, 157 (18), pp.184302. ⟨10.1063/5.0120831⟩ Article dans une revue hal-03856305v1
	Surface reactivity of Li2MnO3: Structural and morphological impact Ambroise Quesne-Turin , Delphine Flahaut , Germain Vallverdu , Laurence Croguennec , Joachim Allouche Applied Surface Science, 2021, 542, pp.148514. ⟨10.1016/j.apsusc.2020.148514⟩ Article dans une revue hal-03075443v1
	Advances and Challenges in the Molecular Characterization of Petroporphyrins Amy M Mckenna , Martha L Chacón-Patiño , Germain Vallverdu , Brice Bouyssière , Pierre Giusti Sustainable Energy & Fuels, 2021, 35 (22), pp.18056-18077. ⟨10.1021/acs.energyfuels.1c02002⟩ Article dans une revue hal-03326412v1
	Tissue localization of selenium of parental or dietary origin in rainbow trout ( Oncorhynchus mykiss ) fry using LA-ICP MS bioimaging Pauline Wischhusen , Carine Arnaudguilhem , Maïté Bueno , Germain Vallverdu , Brice Bouyssière Metallomics, 2021, 13 (2), ⟨10.1093/mtomcs/mfaa008⟩ Article dans une revue hal-03097490v1
	Surface reactivity and surface characterization of the layered β(III)-CoOOH material: an experimental and computational study Alexia Lemoine , Ronan Invernizzi , Germain Vallverdu , Lénaïc Madec , Jacob Olchowka Journal of Physical Chemistry C, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩ Article dans une revue hal-03229987v1
	Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations Orlando Villegas , Germain Vallverdu , Brice Bouyssière , Sócrates Acevedo , Jimmy Castillo Sustainable Energy & Fuels, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩ Article dans une revue hal-03043502v1
	Fractionation and Characterization of Petroleum Asphaltene: Focus on Metalopetroleomics Fang Zheng , Quan Shi , Germain Vallverdu , Pierre Giusti , Brice Bouyssière Processes, 2020, ⟨10.3390/pr8111504⟩ Article dans une revue hal-03016944v1
	Understanding the vanadium−asphaltene nanoaggregate link with silver triflate complexation and GPC ICP-MS analysis Rémi Moulian , Zheng Fang , Germain Vallverdu , Caroline Barrère-Mangote , Quan Shi Energy & Fuels, 2020, 34 (11), pp.13759-13766 Article dans une revue hal-03021936v1
	Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature Julia Sabalot-Cuzzubbo , Germain Vallverdu , Didier Bégué , Jacky Cresson Journal of Chemical Physics, 2020, 152 (24), pp.244310. ⟨10.1063/5.0008368⟩ Article dans une revue hal-02902664v1
	Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation? G. Munoz , B. Gunessee , Didier Bégué , Brice Bouyssière , Isabelle Baraille RSC Advances, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩ Article dans une revue hal-02095223v1
	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior Hugo Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Petroleum Science and Technology, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩ Article dans une revue hal-02172587v1
	Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations Hugo Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩ Article dans une revue hal-02095392v1
	Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions H. Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Energy & Fuels, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩ Article dans une revue hal-01781969v1
	Surface reactivity of Li2MnO3: first-principles and experimental study Ambroise Quesne-Turin , Delphine Flahaut , Laurence Croguennec , Germain Vallverdu , Joachim Allouche ACS Applied Materials & Interfaces, 2017, 9 (50), pp.44222-44230. ⟨10.1021/acsami.7b14826⟩ Article dans une revue hal-01670660v1
	Morphology and surface reactivity relationship in the Li1+xMn2–xO4 spinel with x = 0.05 and 0.10: a combined first-principle and experimental study Ambroise Quesne-Turin , Germain Vallverdu , Delphine Flahaut , Joachim Allouche , Laurence Croguennec ACS Applied Materials & Interfaces, 2017, 9 (51), pp.44922-44930. ⟨10.1021/acsami.7b15249⟩ Article dans une revue hal-01680977v1
	Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms Hugo Santos Silva , A.C.R. Sodero , Brice Bouyssière , Carrier Hervé , J.-P. Korb Energy & Fuels, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩ Article dans une revue hal-01495764v1
	First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co) Germain Vallverdu , M. Minvielle , Nathalie Andreu , Danielle Gonbeau , Isabelle Baraille Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2016, 649, pp.46-55. ⟨10.1016/j.susc.2016.01.004⟩ Article dans une revue hal-01495814v1
	The role of metalloporphyrins on the physical-chemical properties of petroleum fluids Ana C R Sodero , Jean-Pierre Korb , Ahmad Alfarra , Pierre Giusti , Isabelle Baraille Fuel, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩ Article dans une revue hal-03227479v1
	Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra. Emilie Guille , Germain Vallverdu , Yann Tison , Didier Bégué , Isabelle Baraille Journal of Physical Chemistry C, 2015, 119, pp.23379--23387. ⟨10.1021/acs.jpcc.5b08427⟩ Article dans une revue hal-01536057v1
	First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte Émilie Guille , Isabelle Baraille , Germain Vallverdu Journal of Chemical Physics, 2014, 141 (24), pp.244703. ⟨10.1063/1.4904720⟩ Article dans une revue hal-03227484v1
	First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries L. Martin , Germain Vallverdu , Hervé Martinez , F. Le Cras , Isabelle Baraille J. Mater. Chem., 2012, 22 (41), pp.22063--22071. ⟨10.1039/c2jm35078e⟩ Article dans une revue hal-01499190v1
	Excited state dynamics of the green fluorescent protein on the nanosecond time scale G. Jonasson , J.-M. Teuler , Germain Vallverdu , F. Mérola , J. Ridard Journal of Chemical Theory and Computation, 2011, 7 (6), pp.1990-1997. ⟨10.1021/ct200150r⟩ Article dans une revue hal-01550017v1
	Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive Jean-Bernard Maillet , Emeric Bourasseau , Nicolas Desbiens , Germain Vallverdu , Gabriel Stoltz EPL - Europhysics Letters, 2011, 96 (6), pp.68007. ⟨10.1209/0295-5075/96/68007⟩ Article dans une revue hal-00676470v1
	Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations Germain Vallverdu , I. Demachy , F. Mérola , H. Pasquier , J. Ridard Proteins - Structure, Function and Bioinformatics, 2010, 78 (4), pp.1040-1054. ⟨10.1002/prot.22628⟩ Article dans une revue hal-01550018v1
	Using biased molecular dynamics and Brownian dynamics in the study of fluorescent proteins Germain Vallverdu , I. Demachy , J. Ridard , B. Levy Journal of Molecular Structure: THEOCHEM, 2009, 898 (1-3), pp.73-81. ⟨10.1016/j.theochem.2008.07.012⟩ Article dans une revue hal-01550019v1
	Cyan fluorescent protein: Molecular dynamics, simulations, and electronic absorption spectrum I. Demachy , J. Ridard , H. Laguitton-Pasquier , E. Durnerin , Germain Vallverdu Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133. ⟨10.1021/jp054656w⟩ Article dans une revue hal-01550021v1
	Cyan fluorescent protein : molecular dynamics, simulations, and electronic absorption spectrum I. Demachy , J. Ridard , H. Laguitton-Pasquier , E. Durnerin , Germain Vallverdu Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133 Article dans une revue hal-00108327v1

	Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations Hugo Santos Silva , A.C.R. Sodero , Brice Bouyssière , Carrier Hervé , J.-P. Korb 18th International Conference on Petroleum Phase Behavior and Fouling, Le Havre (France), 11-15 June 2017, 2017, Le Havre, France Communication dans un congrès hal-01816724v1

	Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle. Julia Sabalot-Cuzzubbo , Germain Vallverdu , Didier Bégué , Jacky Cresson 2020 Pré-publication, Document de travail hal-02490358v1
	Molecular Simulations of Shock to Detonation Transition in Nitromethane Jean-Bernard Maillet , Germain Vallverdu , Nicolas Desbiens , Gabriel Stoltz , Emeric Bourasseau 2011 Pré-publication, Document de travail hal-00609415v1

	Etude théorique de processus photophysiques dans des protéines fluorescentes Germain Vallverdu Autre. Université Paris Sud - Paris XI, 2009. Français. ⟨NNT : ⟩ Thèse tel-00431879v1

Germain Salvato Vallverdu

Publications

Reactive molecular dynamics simulations of plastics pyrolysis with additives: Comparison of ReaxFF branches and experimental results

Development of polymer films and biological matrices standards for selenium, mercury and endogenous elements quantitative LA-ICP MS imaging in entire rainbow trout fry

Selective Detection of Choline in Pseudophysiological Medium with a Fluorescent Cage Receptor

Aggregation of Asphaltene Subfractions A1 and A2 in Different Solvents from the Perspective of Molecular Dynamics Simulations

Volatile fingerprint of food products with untargeted SIFT-MS data coupled with mixomics methods for profile discrimination: application case on cheese

Relating the electrochemical behavior of Birnessite to the morphology and specific surface: interest of studying the surface reactivity

Unravelling the morphological dependency of the LiNi0.6Mn0.2Co0.2O2 layered oxide reactivity in Li-ion batteries

Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics

Effect of particle size on LiNi0.6Mn0.2Co0.2O2 layered oxide performance in Li-Ion batteries

Reactivity at the electrode-electrolyte interfaces in Li-ion and gel electrolyte lithium batteries for LiNi0.6Mn0.2Co0.2O2 with different particle sizes

Development of a novel ReaxFF reactive potential for organochloride molecules

Surface reactivity of Li2MnO3: Structural and morphological impact

Advances and Challenges in the Molecular Characterization of Petroporphyrins

Tissue localization of selenium of parental or dietary origin in rainbow trout ( Oncorhynchus mykiss ) fry using LA-ICP MS bioimaging

Surface reactivity and surface characterization of the layered β(III)-CoOOH material: an experimental and computational study

Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations

Fractionation and Characterization of Petroleum Asphaltene: Focus on Metalopetroleomics

Understanding the vanadium−asphaltene nanoaggregate link with silver triflate complexation and GPC ICP-MS analysis

Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature

Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?

Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior

Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations

Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions

Surface reactivity of Li2MnO3: first-principles and experimental study

Morphology and surface reactivity relationship in the Li1+xMn2–xO4 spinel with x = 0.05 and 0.10: a combined first-principle and experimental study

Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms

First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)

The role of metalloporphyrins on the physical-chemical properties of petroleum fluids

Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra.

First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte

First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries

Excited state dynamics of the green fluorescent protein on the nanosecond time scale

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations

Using biased molecular dynamics and Brownian dynamics in the study of fluorescent proteins

Cyan fluorescent protein: Molecular dynamics, simulations, and electronic absorption spectrum

Cyan fluorescent protein : molecular dynamics, simulations, and electronic absorption spectrum

Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations

Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle.

Molecular Simulations of Shock to Detonation Transition in Nitromethane

Etude théorique de processus photophysiques dans des protéines fluorescentes