Gilles Frapper

Identifiants chercheurs

IdHAL :

gilles-frapper

ORCID :

0000-0001-5177-6691

IdRef :

112036724

Présentation

Voir ORCID pour mes travaux.

Publications

Article dans une revue (54)

AI-assisted rapid crystal structure generation towards a target local environment Osman Goni Ridwan,Sylvain Pitié,Monish Soundar Raj,Dong Dai,Gilles Frapperet al. npj Computational Materials, 2026, 12 (1), pp.64. ⟨10.1038/s41524-025-01931-9⟩ Article dans une revue hal-05499056v1
High-pressure synthesis of PbN 2 , the missing group 14 AN 2 -type compound Ken Niwa,Hirokazu Ogasawara,Takuya Sasaki,Shunsuke Nomura,Gendai Azumaet 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 Pickardet 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 Wanget al. Nanoscale, 2025, 17 (11), pp.6874-6883. ⟨10.1039/D4NR04789C⟩ Article dans une revue hal-05499036v1
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 Frapperet 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 Frapperet al. Physical Review B, 2025, 112 (6), pp.064103. ⟨10.1103/ftjw-ksh7⟩ Article dans une revue hal-05499048v1
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 Yuet al. AIP Advances, 2025, 15 (5), pp.055215. ⟨10.1063/5.0266541⟩ Article dans une revue hal-05499039v1
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 Shahsavariet 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 Azumaet al. Journal of Materials Chemistry A, 2025, 13 (26), pp.20588-20596. ⟨10.1039/d5ta01488c⟩ Article dans une revue hal-05499044v1
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), pp.e01993. ⟨10.1002/slct.202501993⟩ Article dans une revue hal-05499043v1
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 Xiaet 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
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 Shahsavariet al. Journal of Physical Chemistry C, 2025, 129 (15), pp.7182-7195. ⟨10.1021/acs.jpcc.5c00628⟩ Article dans une revue hal-05415961v1
Rational design of 2D Janus P 3 m 1 M 2 N 3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties Heng Zhang,Frédéric Guégan,Junjie Wang,Gilles Frapper Physical Chemistry Chemical Physics, 2024, 26 (20), pp.14675-14683. ⟨10.1039/D4CP00544A⟩ Article dans une revue hal-05575724v1
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
Catalytic synthesis of renewable phenol derivatives from biobased furanic derivatives Adrien Ratier,Richail Dubien Moulandou-Koumba,Mélanie Anizan,Sarah Behloul,Frédéric Guéganet al. RSC Advances, 2023, 13 (43), pp.30369-30377. ⟨10.1039/D3RA06461A⟩ Article dans une revue hal-04280796v1
Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: &lt;i&gt;ab initio&lt;/i&gt; 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
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
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
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
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
Prediction of two-dimensional Cu&lt;sub&gt;2&lt;/sub&gt;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
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
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. Arfaouiet al. Journal of Physical Chemistry A, 2021, 125 (36), pp.8090-8097. ⟨10.1021/acs.jpca.1c04415⟩ Article dans une revue hal-04122375v1
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
Phase diagram exploration of Tc–Al–B: from bulk Tc 2 AlB 2 to two-dimensional Tc 2 B 2 Heng Zhang,Junjie Wang,Mohammad Khazaei,Frédéric Guégan,Gilles Frapper Physical Chemistry Chemical Physics, 2021, 23 (38), pp.22086-22095. ⟨10.1039/d1cp02116h⟩ Article dans une revue hal-04460986v1
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 Huet al. Chemistry of Materials, 2021, 33 (13), pp.5298-5307. ⟨10.1021/acs.chemmater.1c01400⟩ Article dans une revue hal-04460987v1
Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2 Shunsuke Sasaki,Maria Teresa Caldes,Catherine Guillot-Deudon,Isabelle Braems,Gwladys Steciuket 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
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 Carioet al. Journal of Physical Chemistry Letters, 2020, pp.8861-8866. ⟨10.1021/acs.jpclett.0c02543⟩ Article dans une revue hal-02958589v1
Activated charcoal grafted with phenyl imidazole groups for Knoevenagel condensation of furfural with malononitrile Minrui Xu,Heng Zhang,Frédéric Guégan,Gilles Frapper,Matthieu Corbetet al. Catalysis Communications, 2020, 147, pp.106151. ⟨10.1016/j.catcom.2020.106151⟩ Article dans une revue hal-02927803v1
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 Zhanget al. Journal of Physical Chemistry C, 2019, 123 (50), pp.30187-30197. ⟨10.1021/acs.jpcc.9b09466⟩ Article dans une revue hal-04460995v1
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
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 Leméeet al. Scientific Reports, 2018, 8 (1), pp.10702. ⟨10.1038/s41598-018-29066-6⟩ Article dans une revue hal-01899506v1
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
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 Hermetet al. Physical Review B, 2017, 1 (3), pp.033607. ⟨10.1103/PhysRevMaterials.1.033607⟩ Article dans une revue hal-01677334v1
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 Zhanget 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. Oganovet al. Journal of Physical Chemistry C, 2016, ⟨10.1021/acs.jpcc.6b00665⟩ Article dans une revue hal-01587688v1
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
Pressure-driven formation and stabilization of superconductive chromium hydrides Shuyin Yu,Xiaojing Jia,Gilles Frapper,Duan Li,Artem R Oganovet al. Scientific Reports, 2015, 5 (1), pp.17764. ⟨10.1038/srep17764⟩ Article dans une revue hal-04907130v1
Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system Shuyin Yu,Qingfeng Zeng,Artem R. Oganov,Chaohao Hu,Gilles Frapperet 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 Beneyet 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 Baueret 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

Pré-publication, Document de travail (1)

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases Busheng Wang,Katerina P. Hilleke,Samad Hajinazar,Gilles Frapper,Eva Zurek 2023 Pré-publication, Document de travail (preprint/prepublication) hal-04123022v1

Communication dans un congrès (3)

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

Poster de conférence (1)

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