GF

Gilles Frapper

57
Documents
Affiliation actuelle
  • Institut de chimie des milieux et matériaux de Poitiers [UMR 7285] (IC2MP [Poitiers])
Identifiants chercheurs
Contact

Présentation

Voir ORCID pour mes travaux.

Domaines de recherche

Chimie théorique et/ou physique Science des matériaux [cond-mat.mtrl-sci]

Publications

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Publications

AI-assisted rapid crystal structure generation towards a target local environment

Osman Goni Ridwan , Sylvain Pitié , Monish Soundar Raj , Dong Dai , Gilles Frapper et al.

npj Computational Materials, 2026, 12 (1), pp.64. ⟨10.1038/s41524-025-01931-9⟩

Article dans une revue hal-05499056v1

A comparative first-principles study of the lithiation and sodiation of the predicted two-dimensional V3C3 compound

Bo Xue , Sylvain Pitié , Qingfeng Zeng , Shuyin Yu , Gilles Frapper et al.

Journal of Materials Research, 2025, 41 (2), pp.409-419. ⟨10.1557/s43578-025-01762-w⟩

Article dans une revue hal-05499054v1

High-pressure polymerization of c i s − N 2 F 2 chains

Guo Chen , Lin Ling , Chengfeng Zhang , Jie Zhang , Gilles Frapper et al.

Physical Review B, 2025, 112 (6), pp.064103. ⟨10.1103/ftjw-ksh7⟩

Article dans une revue hal-05499048v1

High-pressure synthesis of PbN 2 , the missing group 14 AN 2 -type compound

Ken Niwa , Hirokazu Ogasawara , Takuya Sasaki , Shunsuke Nomura , Gendai Azuma et al.

Journal of Materials Chemistry A, 2025, 13 (26), pp.20588-20596. ⟨10.1039/d5ta01488c⟩

Article dans une revue hal-05417050v1

Predicting the Crystal Structures and Properties of Lithium–Carbon–Nitrogen Phases under Pressure

Zhennan Zhang , Wangyu Hu , Sylvain Pitié , Gilles Frapper , Bowen Huang

Inorganic Chemistry, 2025, 64 (33), pp.16747-16758. ⟨10.1021/acs.inorgchem.5c00613⟩

Article dans une revue hal-05416124v1

Prediction of novel gallium–sulfur compositions under pressure

Reza Shahsavari , Sylvain Pitié , Somayeh Faraji , Lewis Conway , Chris Pickard et al.

Physical Chemistry Chemical Physics, 2025, 27 (30), pp.16142-16152. ⟨10.1039/D5CP02162F⟩

Article dans une revue hal-05499046v1

Theoretical design of 2D Pca 2 1 SiNOX (X = H, F, and Cl) phases: a new family of flexible wide bandgap semiconductors

Heng Zhang , Jiahao Yu , Sylvain Pitié , Frédéric Guégan , Junjie Wang et al.

Nanoscale, 2025, 17 (11), pp.6874-6883. ⟨10.1039/D4NR04789C⟩

Article dans une revue hal-05499036v1

Stoichiometric and Structural Diversity in the Silicon/Nitrogen Phase Diagram at Atmospheric and High Pressures

Sylvain Pitié , Busheng Wang , Rabii Larhlimi , Orlando Villegas Bello , Reza Shahsavari et al.

Journal of Physical Chemistry C, 2025, 129 (15), pp.7182-7195. ⟨10.1021/acs.jpcc.5c00628⟩

Article dans une revue hal-05499037v1

High-pressure synthesis of PbN 2 , the missing group 14 AN 2 -type compound

Ken Niwa , Hirokazu Ogasawara , Takuya Sasaki , Shunsuke Nomura , Gendai Azuma et al.

Journal of Materials Chemistry A, 2025, 13 (26), pp.20588-20596. ⟨10.1039/d5ta01488c⟩

Article dans une revue hal-05499044v1

Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries

Bo Xue , Sylvain Pitié , Haowen Xing , Qingfeng Zeng , Shuyin Yu et al.

AIP Advances, 2025, 15 (5), ⟨10.1063/5.0266541⟩

Article dans une revue hal-05499039v1

Predicting the Crystal Structures and Properties of Lithium–Carbon–Nitrogen Phases under Pressure

Zhennan Zhang , Wangyu Hu , Sylvain Pitié , Gilles Frapper , Bowen Huang

Inorganic Chemistry, 2025, 64 (33), pp.16747-16758. ⟨10.1021/acs.inorgchem.5c00613⟩

Article dans une revue hal-05499041v1

Exploring the Tunability and Stability of 2D Copper Phospho‐Chalcogenide CuPX (X = S, Se): A Pathway to Advanced Optoelectronic Applications

Esmail Amaki , Zabiollah Mahdavifar , Sylvain Pitié , Gilles Frapper

ChemistrySelect, 2025, 10 (46), ⟨10.1002/slct.202501993⟩

Article dans une revue hal-05499043v1

Stoichiometric and Structural Diversity in the Silicon/Nitrogen Phase Diagram at Atmospheric and High Pressures

Sylvain Pitié , Busheng Wang , Rabii Larhlimi , Orlando Villegas Bello , Reza Shahsavari et al.

Journal of Physical Chemistry C, 2025, 129 (15), pp.7182-7195. ⟨10.1021/acs.jpcc.5c00628⟩

Article dans une revue hal-05415961v1

First-Principles Prediction of Two-Dimensional Be Allotropes and Alkaline-Earth Analogues (Mg, Ca, Sr, and Ba): from Hexagonal 2D Beryllenes to IIA Xenes

Heng Zhang , Frédéric Guégan , Sylvain Pitié , Busheng Wang , Congxin Xia et al.

Journal of Physical Chemistry C, 2025, 129 (43), pp.19672-19681. ⟨10.1021/acs.jpcc.5c06483⟩

Article dans une revue hal-05550951v1

Computational discovery of 2D aluminium and gallium sulfides

Reza Shahsavari , Sylvain Pitié , S. Javad Hashemifar , Alireza Shahidi , Gilles Frapper

Physical Review Materials, 2025, 9 (10), pp.104004. ⟨10.1103/dh46-vg51⟩

Article dans une revue hal-05499053v1

Predicted High-Energy Density MN8 Containing Anionic 18-Crown-6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Sylvain Pitié , Busheng Wang , Frédéric Guégan , Gilles Frapper

Inorganic Chemistry, 2024, 63 (16), pp.7293-7302. ⟨10.1021/acs.inorgchem.4c00173⟩

Article dans une revue hal-04723200v1

Emergence of New Nitrogen-Rich Compounds in Lead–Nitrogen Phase Diagram Under Pressure

Sylvain Pitié , Ken Niwa , Gilles Frapper

Journal of Physical Chemistry C, 2024, 128 (45), pp.19410-19422. ⟨10.1021/acs.jpcc.4c05540⟩

Article dans une revue hal-05404424v1

First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Heng Zhang , Junjie Wang , Frédéric Guégan , Gilles Frapper

Nanoscale, 2023, 15 (16), pp.7472-7481. ⟨10.1039/d2nr07239d⟩

Article dans une revue hal-04460981v1
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Catalytic synthesis of renewable phenol derivatives from biobased furanic derivatives

Adrien Ratier , Richail Dubien Moulandou-Koumba , Mélanie Anizan , Sarah Behloul , Frédéric Guégan et al.

RSC Advances, 2023, 13 (43), pp.30369-30377. ⟨10.1039/D3RA06461A⟩

Article dans une revue hal-04280796v1
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Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: <i>ab initio</i> investigation of structural and optoelectronic properties

Mohamed Yassine Doggui , Mohamed Oussama Zouaghi , Gilles Frapper , Frédéric Guégan , Youssef Arfaoui

RSC Advances, 2023, 13 (48), pp.33943 - 33956. ⟨10.1039/d3ra05063g⟩

Article dans une revue hal-04302730v1
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Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Walid Lamine , Frédéric Guégan , François Jerome , Gilles Frapper

Journal of Computational Chemistry, 2022, 43 (20), pp.1334-1341. ⟨10.1002/jcc.26934⟩

Article dans une revue hal-03844787v1

Prediction of Two-Dimensional Group IV Nitrides A x N y (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Heng Zhang , Junjie Wang , Frédéric Guégan , Gilles Frapper

Journal of Physical Chemistry Letters, 2022, 13 (40), pp.9316-9325. ⟨10.1021/acs.jpclett.2c02376⟩

Article dans une revue hal-04460982v1
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Ammonia Synthesis on the RRuSi(001) (R = Ca,La) Surfaces: DFT Insights Revealing the Active La Termination of the LaRuSi Electride

Florian Brix , Gilles Frapper , Émilie Gaudry

Journal of Physical Chemistry C, 2022, 126 (6), pp.3009-3016. ⟨10.1021/acs.jpcc.1c08725⟩

Article dans une revue hal-03688643v1

Putting xenon and nitrogen under pressure: towards new layered and two-dimensional nitrogen allotropes with crown ether-like nanopores

Busheng Wang , Frédéric Guégan , Gilles Frapper

Journal of Materials Chemistry C, 2022, 10 (28), pp.10374-10381. ⟨10.1039/d2tc01887j⟩

Article dans une revue hal-03842416v1

New developments in the GDIS simulation package: Integration of VASP and USPEX

Hubert Okadome Valencia , Busheng Wang , Gilles Frapper , Andrew Lloyd Rohl

Journal of Computational Chemistry, 2021, 42 (22), pp.1602-1626. ⟨10.1002/jcc.26697⟩

Article dans une revue hal-04460989v1
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Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

Richail Dubien Moulandou-Koumba , Frédéric Guégan , Jean-Maurille Ouamba , Samuel N’sikabaka , Gilles Frapper

Physchem, 2021, 1 (3), pp.288 - 296. ⟨10.3390/physchem1030022⟩

Article dans une revue hal-04302760v1

Prediction of two-dimensional Cu<sub>2</sub>C with polyacetylene-like motifs and Dirac nodal line

Busheng Wang , Gilles Frapper

Physical Review Materials, 2021, 5 (3), pp.034003. ⟨10.1103/PhysRevMaterials.5.034003⟩

Article dans une revue hal-04460990v1
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Computational discovery of two-dimensional copper chalcogenides Cu X ( X = S, Se, Te)

Somayeh Faraji , Busheng Wang , Hubert Okadome Valencia , Gilles Frapper

Physical Review Materials, 2021, 5 (12), pp.124007. ⟨10.1103/PhysRevMaterials.5.124007⟩

Article dans une revue hal-04460983v1
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Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

R. Moulandou-Koumba , M. Doggui , S. N’sikabaka , Jean-Maurille Ouamba , Y. Arfaoui et al.

Journal of Physical Chemistry A, 2021, 125 (36), pp.8090-8097. ⟨10.1021/acs.jpca.1c04415⟩

Article dans une revue hal-04122375v1
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Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Heng Zhang , Junjie Wang , Frédéric Guégan , Shuyin Yu , Gilles Frapper

RSC Advances, 2021, 11 (48), pp.29965-29975. ⟨10.1039/d1ra04997f⟩

Article dans une revue hal-04460985v1

Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M( cyclo -N 5 ) x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

Bowen Huang , Busheng Wang , Shihao Wu , Frédéric Guégan , Wangyu Hu et al.

Chemistry of Materials, 2021, 33 (13), pp.5298-5307. ⟨10.1021/acs.chemmater.1c01400⟩

Article dans une revue hal-04460987v1
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Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2

Shunsuke Sasaki , Maria Teresa Caldes , Catherine Guillot-Deudon , Isabelle Braems , Gwladys Steciuk et al.

Nature Communications, 2021, 12 (1), ⟨10.1038/s41467-021-23677-w⟩

Article dans une revue hal-03356207v1

Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Busheng Wang , Rabii Larhlimi , Hubert Valencia , Frédéric Guégan , Gilles Frapper

Journal of Physical Chemistry C, 2020, 124 (15), pp.8080-8093. ⟨10.1021/acs.jpcc.9b11404⟩

Article dans une revue hal-04460992v1
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Prediction of a New Layered Polymorph of FeS 2 with Fe 3+ S 2– (S 2 ) 1/2 2- Structure

Busheng Wang , Isabelle Braems , Shunsuke Sasaki , Frédéric Guégan , Laurent Cario et al.

Journal of Physical Chemistry Letters, 2020, pp.8861-8866. ⟨10.1021/acs.jpclett.0c02543⟩

Article dans une revue hal-02958589v1
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Activated charcoal grafted with phenyl imidazole groups for Knoevenagel condensation of furfural with malononitrile

Minrui Xu , Heng Zhang , Frédéric Guégan , Gilles Frapper , Matthieu Corbet et al.

Catalysis Communications, 2020, 147, pp.106151. ⟨10.1016/j.catcom.2020.106151⟩

Article dans une revue hal-02927803v1
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Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

Fazel Shojaei , Maryam Azizi , Zabiollah Mahdavifar , Busheng Wang , Gilles Frapper

RSC Advances, 2020, 10 (14), pp.8016 - 8026. ⟨10.1039/c9ra10380e⟩

Article dans une revue hal-04460993v1

Pressure-Induced Novel Stable Stoichiometries in Molybdenum–Phosphorus Phase Diagrams under Pressure

Kuan Cao , Xiao-Xue Qu , Hong Jiang , Yue-Hua Su , Chao Zhang et al.

Journal of Physical Chemistry C, 2019, 123 (50), pp.30187-30197. ⟨10.1021/acs.jpcc.9b09466⟩

Article dans une revue hal-04460995v1
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Physical and chemical assessment of 1,3 Propanediol as a potential substitute of propylene glycol in refill liquid for electronic cigarettes

Philippe Bertrand , Vincent Bonnarme , Antoine Piccirilli , Philippe Ayrault , Laurent Lemée et al.

Scientific Reports, 2018, 8 (1), pp.10702. ⟨10.1038/s41598-018-29066-6⟩

Article dans une revue hal-01899506v1

Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds

Bowen Huang , Gilles Frapper

Chemistry of Materials, 2018, 30 (21), pp.7623-7636. ⟨10.1021/acs.chemmater.8b02907⟩

Article dans une revue hal-02127461v1

Pressure-Induced Polymerization of CO 2 in Lithium–Carbon Dioxide Phases

Bowen Huang , Gilles Frapper

Journal of the American Chemical Society, 2017, 140 (1), pp.413-422. ⟨10.1021/jacs.7b11123⟩

Article dans une revue hal-02153729v1
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Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaPO4 and in the solid solution AlPO4-GaPO4

Emmanuel Angot , Bowen Huang , Claire Levelut , Rozenn Le Parc , Patrick Hermet et al.

Physical Review B, 2017, 1 (3), pp.033607. ⟨10.1103/PhysRevMaterials.1.033607⟩

Article dans une revue hal-01677334v1
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Emergence of novel hydrogen chlorides under high pressure

Qingfeng Zeng , Shuyin Yu , Duan Li , Artem Oganov , Gilles Frapper

Physical Chemistry Chemical Physics, 2017, 19 (12), pp.8236-8242. ⟨10.1039/C6CP08708F⟩

Article dans une revue hal-02128659v1

Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen Mg x N y Phases under High Pressure

Shuyin Yu , Bowen Huang , Qingfeng Zeng , Artem Oganov , Litong Zhang et al.

Journal of Physical Chemistry C, 2017, 121 (21), pp.11037-11046. ⟨10.1021/acs.jpcc.7b00474⟩

Article dans une revue hal-02128724v1

Exploring the Real Ground-State Structures of Molybdenum Dinitride

Shuyin Yu , Bowen Huang , Xiaojing Jia , Qngfeng Zeng , Artem R. Oganov et al.

Journal of Physical Chemistry C, 2016, ⟨10.1021/acs.jpcc.6b00665⟩

Article dans une revue hal-01587688v1
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Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study

Shuyin Yu , Qingfeng Zeng , Artem R. Oganov , Gilles Frapper , Litong Zhang

Physical Chemistry Chemical Physics, 2015, 17 (17), pp.11763-11769. ⟨10.1039/c5cp00156k⟩

Article dans une revue hal-01368462v1

Trends in the Hydrogen Activation and Storage by Adsorbed 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

Hubert Valencia , Adrià Gil , Gilles Frapper

Journal of Physical Chemistry C, 2015, 119, pp.5506-5522. ⟨10.1021/jp512920f⟩

Article dans une revue hal-01366381v1
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Pressure-driven formation and stabilization of superconductive chromium hydrides

Shuyin Yu , Xiaojing Jia , Gilles Frapper , Duan Li , Artem R Oganov et al.

Scientific Reports, 2015, 5 (1), pp.17764. ⟨10.1038/srep17764⟩

Article dans une revue hal-04907130v1
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Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system

Shuyin Yu , Qingfeng Zeng , Artem R. Oganov , Chaohao Hu , Gilles Frapper et al.

AIP Advances, 2014, 4 (10), ⟨10.1063/1.4898145⟩

Article dans une revue hal-01324799v1

Mechanisms of the Knoevenagel hetero Diels-Alder sequence in multicomponent reactions to dihydropyrans: experimental and theoretical investigations into the role of water.

Gilles Frapper , Christian Bachmann , Yanlong Gu , Rodolphe Coval de Sousa , François Jérôme

Physical Chemistry Chemical Physics, 2011, 13 (2), pp.628-36. ⟨10.1039/b927015a⟩

Article dans une revue hal-00726936v1

Modulation of lipid-induced ER stress by fatty acid shape.

Julie Deguil , Ludovic Pineau , Ellen Claire Rowland Snyder , Sébastien Dupont , Laurent Beney et al.

Traffic, 2011, 12 (3), pp.349-62. ⟨10.1111/j.1600-0854.2010.01150.x⟩

Article dans une revue hal-00580629v1

Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data

Eric Ferrage , Boris A. Sakharov , Laurent J. Michot , Alfred Delville , Allan Bauer et al.

Journal of Physical Chemistry C, 2011, 115 (5), pp.1867-1881. ⟨10.1021/jp105128r⟩

Article dans une revue insu-00680281v1

H2 activation by transition metal center on carbon surfaces (nanotube and graphite) : trends and rationalization.

Gilles Frapper , Hubert Valencia

IFP, p13 s2-4. 2005, Lyon., 2005, 13, pp.2-4

Article dans une revue hal-00292436v1

Structural arrangement in the Cr-Al-C system: Cr2AlC nanolamellar structure evolution during oxidation

Axel Zuber , Gilles Frapper , Véronique Gauthier-Brunet , Sylvain Dubois

15th International Ceramics Congress (CIMTEC 2022), Jun 2022, Perugia (Italy), Italy

Communication dans un congrès hal-05358190v1

Étude théorique de la réactivité/sélectivité des dérivés du furfural par réaction de cycloaddition de type Diels-Alder/aromatisation

Richail Dubien Moulandou-Koumba , Frédéric Guégan , Samuel N’sikabaka , Gilles Frapper

Rencontres des Chimistes Théoriciens Francophones | RCTF 2022, Jun 2022, Bordeaux, France

Communication dans un congrès hal-05223499v1

Activation de H2 par un métal de transition sur des surfaces carbonées (nanotube, graphite, C60) : dihydrogène vs. dihydrure ? Une étude DFT périodique. JSNum 2005, A28 p67. mai 2005, Paris, 4-7 décembre 2005.

Hubert Valencia , Gilles Frapper

Activation de H2 par un métal de transition sur des surfaces carbonées (nanotube, graphite, C60) : dihydrogène vs. dihydrure ? Une étude DFT périodique., Dec 2005, PARIS, France

Communication dans un congrès hal-00294186v1

Going beyond the Frontier MO approximation: Proposal of Fermi-Dirac derived reactivity descriptors

Frédéric Guégan , Richail Dubien Moulandou-Koumba , Mohamed Yassine Doggui , Gilles Frapper

19th international conference on Density Functional Theory and its applications (DFT 2022), Aug 2022, Bruxelles (BE), Belgium

Poster de conférence hal-05325751v1