Germain Salvato Vallverdu

Publications

Article dans une revue (43)

Weak Anion-Exchange Chromatography Coupled with FT-ICR MS Resolves Polarity-Driven Molecular Signatures in Natural and Anthropogenic Dissolved Organic Matter Joseph Frye-Jones,Lissa Anderson,Winston Robbins,Germain Salvato Vallverdu,Alvaro Tello Rodriguezet al. Analytical Chemistry, 2026, 98 (1), pp.601-610. ⟨10.1021/acs.analchem.5c05562⟩ Article dans une revue hal-05459536v1
Internal Calibration without Internal Calibrants by Mass Difference Analysis in FT-ICR Mass Spectrometry Ryan P Rodgers,Christopher L Hendrickson,Christopher A Holder Montenegro,Alvaro J Tello-Rodriguez,Teja Potuet al. Analytical Chemistry, 2025, 97 (34), pp.18543-18552. ⟨10.1021/acs.analchem.5c02420⟩ Article dans une revue hal-05228721v1
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 Vallverduet al. Energy & Fuels, 2025, 39 (7), pp.3575-3588. ⟨10.1021/acs.energyfuels.4c05674⟩ Article dans une revue hal-04950785v1
Shedding light on the HSAB-guided sulfur–selenium antagonism in mercury coordination and reactivity toward biologically relevant systems: a DFT and MD study Pietro Delre,Ali Chahine,Giuseppe Felice Mangiatordi,Domenico Alberga,Michele Savianoet al. Physical Chemistry Chemical Physics, 2025, 27 (31), pp.16644-16663. ⟨10.1039/d5cp01736j⟩ Article dans une revue hal-05225739v1
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
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 Castilloet al. Energy & Fuels, 2023, 37 (4), pp.2681-2691. ⟨10.1021/acs.energyfuels.2c03054⟩ Article dans une revue hal-03996687v1
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 Geninet al. Organic Letters, 2023, 25 (14), pp.2444-2449. ⟨10.1021/acs.orglett.3c00606⟩ Article dans une revue hal-04072300v1
Haddon’s POAV2 vs POAV theory for non-planar molecules J. Sabalot-Cuzzubbo,N. Cresson,Germain Salvato Vallverdu,D. Bégué,J. Cresson The Journal of Chemical Physics, 2023, 159 (17), pp.174109. ⟨10.1063/5.0170800⟩ Article dans une revue hal-05543117v1
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 Castilloet al. Fuel, 2023, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩ Article dans une revue hal-03872557v1
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-03856305v1
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-Demourgueset al. ACS Applied Energy Materials, 2022, 5 (10), pp.12359-12372. ⟨10.1021/acsaem.2c01942⟩ Article dans une revue hal-03872467v1
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 Pigotet al. Food Chemistry, 2022, 369, pp.130801. ⟨10.1016/j.foodchem.2021.130801⟩ Article dans une revue hal-03318841v1
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 Vallverduet al. ACS Applied Materials & Interfaces, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsami.2c04249⟩ Article dans une revue hal-03684124v1
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 Vallverduet al. ACS Applied Energy Materials, 2022, 5 (5), pp.5617-5632. ⟨10.1021/acsaem.1c03924⟩ Article dans une revue hal-03662948v1
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 Foixet al. ACS Applied Energy Materials, 2022, 5 (7), pp.8669-8685. ⟨10.1021/acsaem.2c01223⟩ Article dans une revue hal-03684103v1
Surface reactivity of Li2MnO3: Structural and morphological impact Ambroise Quesne-Turin,Delphine Flahaut,Germain Vallverdu,Laurence Croguennec,Joachim Alloucheet al. 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 Giustiet al. Sustainable Energy & Fuels, 2021, 35 (22), pp.18056-18077. ⟨10.1021/acs.energyfuels.1c02002⟩ Article dans une revue hal-03326412v1
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 Olchowkaet al. Journal of Physical Chemistry C, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩ Article dans une revue hal-03229987v1
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 Bouyssièreet al. Metallomics, 2021, 13 (2), ⟨10.1093/mtomcs/mfaa008⟩ Article dans une revue hal-03097490v1
Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations Orlando Villegas,Germain Vallverdu,Brice Bouyssière,Sócrates Acevedo,Jimmy Castilloet al. Sustainable Energy & Fuels, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩ Article dans une revue hal-03043502v1
Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil interfaces under desalting conditions: a molecular dynamics study H. Santos Silva,A. Alfarra,Germain Salvato Vallverdu,D. Bégué,Brice Bouyssièreet al. Petroleum Science and Technology, 2020, 17 (3), pp.797-810. ⟨10.1007/s12182-020-00426-0⟩ Article dans une revue hal-05543272v1
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
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-02902664v1
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 Shiet al. Energy & Fuels, 2020, 34 (11), pp.13759-13766. ⟨10.1021/acs.energyfuels.0c02505⟩ Article dans une revue hal-03021936v1
Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation? G. Munoz,B. Gunessee,Didier Bégué,Brice Bouyssière,Isabelle Barailleet al. 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 Bouyssièreet al. Petroleum Science and Technology, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩ Article dans une revue hal-02172587v1
Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions H. Santos Silva,A. Alfarra,Germain Vallverdu,Didier Bégué,Brice Bouyssièreet al. Energy & Fuels, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩ Article dans une revue hal-01781969v1
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 Bouyssièreet al. Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩ Article dans une revue hal-02095392v1
Surface reactivity of Li2MnO3: first-principles and experimental study Ambroise Quesne-Turin,Delphine Flahaut,Laurence Croguennec,Germain Vallverdu,Joachim Alloucheet al. 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 Croguennecet al. ACS Applied Materials & Interfaces, 2017, 9 (51), pp.44922-44930. ⟨10.1021/acsami.7b15249⟩ Article dans une revue hal-01680977v1
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 istex 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 Barailleet al. Fuel, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩ Article dans une revue hal-03227479v1
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,Hervé Carrier,J.-P. Korbet al. Energy & Fuels, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩ Article dans une revue hal-01495764v1
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 The 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. Ridardet al. 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. Ridardet al. Proteins - Structure, Function and Bioinformatics, 2010, 78 (4), pp.1040-1054. ⟨10.1002/prot.22628⟩ Article dans une revue istex 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 istex hal-01550019v1
Cyan fluorescent protein: Molecular dynamics, simulations, and electronic absorption spectrum I. Demachy,J. Ridard,H. Laguitton-Pasquier,E. Durnerin,Germain Vallverduet al. Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133. ⟨10.1021/jp054656w⟩ Article dans une revue istex hal-01550021v1
Cyan fluorescent protein : molecular dynamics, simulations, and electronic absorption spectrum I. Demachy,J. Ridard,H. Laguitton-Pasquier,E. Durnerin,Germain Vallverduet al. Journal of Physical Chemistry B, 2005, 109 (50), pp.24121-24133 Article dans une revue hal-00108327v1

Communication dans un congrès (5)

Millions of mass spectral peaks resolved and detected: Now What? Ryan Rodgers,Christopher Hendrickson,Pierre Giusti,Brice Bouyssiere,Carlos Afonsoet al. Goldschmidt 2025, Jul 2025, Prague, Czech Republic. ⟨10.7185/gold2025.31864⟩ Communication dans un congrès hal-05375073v1
Typicality of French Ossau-Iraty Cheeses by Direct Injection Mass Spectrometry Marine Reyrolle,Mylène Ghislain,Noëlle Bru,Germain Salvato Vallverdu,Thierry Pigotet al. FCT 2021 - The 7th International Conference on Food Chemistry and Technology, Nov 2021, Virtual, France Communication dans un congrès hal-03414095v1
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 Vallverduet 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-04566633v1
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 Vallverduet al. EUROMAT 2021 Conference - European Congress and Exhibition on Advanced Materials and Processes, Sep 2021, Visioconférence, Austria Communication dans un congrès hal-04569578v1
Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations Hugo Santos Silva,A.C.R. Sodero,Brice Bouyssière,Hervé Carrier,J.-P. Korbet 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-01816724v1

Poster de conférence (1)

Aggregation Phenomenom in Complex Matrix by Molecular Dynamics Simulations Luis Acevedo Fernandez,Germain Salvato Vallverdu,Jimmy Castillo,Sócrates Acevedo Rencontres Doctorales transfrontalières UPPA/UNIZAR (IVe), Oct 2023, Jaca, Spain Poster de conférence hal-05534541v1

Pré-publication, Document de travail (2)

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

Thèse (1)

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

HDR (1)

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-04826222v1