Germain Salvato Vallverdu

46
Documents

Publications

Publications

Detailed Molecular Composition of Wood Pyrolysis Bio-Oils Revealed by HPLC-FT-ICR MS

Martha Chacón-Patiño , Joseph Frye-Jones , Lissa Anderson , Winston Robbins , Germain Salvato Vallverdu et al.
Energy & Fuels, 2025, 39 (7), pp.3575-3588. ⟨10.1021/acs.energyfuels.4c05674⟩
Article dans une revue hal-04950785 v1

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-04336260 v1
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Selective Detection of Choline in Pseudophysiological Medium with a Fluorescent Cage Receptor

Nicolas Fantozzi , Rémi Pétuya , Alberto Insuasty , Germain Salvato Vallverdu , Emilie Genin et al.
Organic Letters, 2023, 25 (14), pp.2444-2449. ⟨10.1021/acs.orglett.3c00606⟩
Article dans une revue hal-04072300 v1
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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-04197105 v1
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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 et al.
Energy & Fuels, 2023, 37 (4), pp.2681-2691. ⟨10.1021/acs.energyfuels.2c03054⟩
Article dans une revue hal-03996687 v1
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Development of a novel ReaxFF reactive potential for organochloride molecules

Matthieu Wolf , Didier Bégué , Germain Salvato Vallverdu
The Journal of Chemical Physics, 2022, 157 (18), pp.184302. ⟨10.1063/5.0120831⟩
Article dans une revue hal-03856305 v1
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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 et al.
Food Chemistry, 2022, 369, pp.130801. ⟨10.1016/j.foodchem.2021.130801⟩
Article dans une revue hal-03318841 v1
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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 et al.
ACS Applied Energy Materials, 2022, 5 (10), pp.12359-12372. ⟨10.1021/acsaem.2c01942⟩
Article dans une revue hal-03872467 v1
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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 et al.
ACS Applied Energy Materials, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsaem.1c03924⟩
Article dans une revue hal-03662948 v1
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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 et al.
ACS Applied Materials & Interfaces, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsami.2c04249⟩
Article dans une revue hal-03684124 v1
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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 et al.
ACS Applied Energy Materials, 2022, 5 (7), pp.8669-8685. ⟨10.1021/acsaem.2c01223⟩
Article dans une revue hal-03684103 v1
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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 et al.
Fuel, 2022, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩
Article dans une revue hal-03872557 v1
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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 et al.
Metallomics, 2021, 13 (2), ⟨10.1093/mtomcs/mfaa008⟩
Article dans une revue hal-03097490 v1
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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 et al.
Journal of Physical Chemistry C, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩
Article dans une revue hal-03229987 v1
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Advances and Challenges in the Molecular Characterization of Petroporphyrins

Amy M Mckenna , Martha L Chacón-Patiño , Germain Vallverdu , Brice Bouyssière , Pierre Giusti et al.
Sustainable Energy & Fuels, 2021, 35 (22), pp.18056-18077. ⟨10.1021/acs.energyfuels.1c02002⟩
Article dans une revue hal-03326412 v1
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Surface reactivity of Li2MnO3: Structural and morphological impact

Ambroise Quesne-Turin , Delphine Flahaut , Germain Vallverdu , Laurence Croguennec , Joachim Allouche et al.
Applied Surface Science, 2021, 542, pp.148514. ⟨10.1016/j.apsusc.2020.148514⟩
Article dans une revue hal-03075443 v1

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

Julia Sabalot-Cuzzubbo , Germain Vallverdu , Didier Bégué , Jacky Cresson
The Journal of Chemical Physics, 2020, 152 (24), pp.244310. ⟨10.1063/5.0008368⟩
Article dans une revue hal-02902664 v1
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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-03016944 v1

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

Rémi Moulian , Fang Zheng , Germain Salvato Vallverdu , Caroline Barrère-Mangote , Quan Shi et al.
Energy & Fuels, 2020, 34 (11), pp.13759-13766. ⟨10.1021/acs.energyfuels.0c02505⟩
Article dans une revue hal-03021936 v1

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

Orlando Villegas , Germain Vallverdu , Brice Bouyssière , Sócrates Acevedo , Jimmy Castillo et al.
Sustainable Energy & Fuels, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩
Article dans une revue hal-03043502 v1

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 et al.
RSC Advances, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩
Article dans une revue hal-02095223 v1
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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 et al.
Petroleum Science and Technology, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩
Article dans une revue hal-02172587 v1

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 et al.
Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩
Article dans une revue hal-02095392 v1

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

H. Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière et al.
Energy & Fuels, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩
Article dans une revue hal-01781969 v1
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Surface reactivity of Li2MnO3: first-principles and experimental study

Ambroise Quesne-Turin , Delphine Flahaut , Laurence Croguennec , Germain Vallverdu , Joachim Allouche et al.
ACS Applied Materials & Interfaces, 2017, 9 (50), pp.44222-44230. ⟨10.1021/acsami.7b14826⟩
Article dans une revue hal-01670660 v1
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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 et al.
ACS Applied Materials & Interfaces, 2017, 9 (51), pp.44922-44930. ⟨10.1021/acsami.7b15249⟩
Article dans une revue hal-01680977 v1

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-01495814 v1
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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 et al.
Fuel, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩
Article dans une revue hal-03227479 v1

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 et al.
Energy & Fuels, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩
Article dans une revue hal-01495764 v1

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-01536057 v1
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First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte

Émilie Guille , Isabelle Baraille , Germain Vallverdu
The Journal of Chemical Physics, 2014, 141 (24), pp.244703. ⟨10.1063/1.4904720⟩
Article dans une revue hal-03227484 v1

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-01499190 v1

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-00676470 v1

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

G. Jonasson , J.-M. Teuler , Germain Vallverdu , F. Mérola , J. Ridard et al.
Journal of Chemical Theory and Computation, 2011, 7 (6), pp.1990-1997. ⟨10.1021/ct200150r⟩
Article dans une revue hal-01550017 v1

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 et al.
Proteins - Structure, Function and Bioinformatics, 2010, 78 (4), pp.1040-1054. ⟨10.1002/prot.22628⟩
Article dans une revue istex hal-01550018 v1

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-01550019 v1

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

I. Demachy , J. Ridard , H. Laguitton-Pasquier , E. Durnerin , Germain Vallverdu et al.
Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133
Article dans une revue hal-00108327 v1

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

I. Demachy , J. Ridard , H. Laguitton-Pasquier , E. Durnerin , Germain Vallverdu et al.
Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133. ⟨10.1021/jp054656w⟩
Article dans une revue istex hal-01550021 v1

Typicality of French Ossau-Iraty Cheeses by Direct Injection Mass Spectrometry

Marine Reyrolle , Mylène Ghislain , Noëlle Bru , Germain Salvato Vallverdu , Thierry Pigot et al.
FCT 2021 - The 7th International Conference on Food Chemistry and Technology, Nov 2021, Virtual, France
Communication dans un congrès hal-03414095 v1
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Influence of the LiNi0.6Mn0.2Co0.2O2 (NMC 622) layered oxide morphology on the positive electrode/electrolyte interface

Adrien Soloy , Delphine Flahaut , Joachim Allouche , Dominique Foix , Germain Salvato Vallverdu et al.
Groupe Français d'Étude des Composés d'Insertion - GFECI 2021, Groupe Français d'Étude des Composés d'Insertion, Mar 2021, Visioconférence, France
Communication dans un congrès hal-04566633 v1
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Influence of the LiNi0.6Mn0.2Co0.2O2 (NMC 622) layered oxide morphology on the positive electrode/electrolyte interface

Adrien Soloy , Delphine Flahaut , Joachim Allouche , Dominique Foix , Germain Salvato Vallverdu et al.
EUROMAT 2021 Conference - European Congress and Exhibition on Advanced Materials and Processes, Sep 2021, Visioconférence, Austria
Communication dans un congrès hal-04569578 v1

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 et al.
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-01816724 v1
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Molecular characterization of complex systems: A point of view from theoretical chemistry

Germain Salvato Vallverdu
Theoretical and/or physical chemistry. Université de Pau et des Pays de l'Adour, 2024
HDR tel-04826222 v1