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GF

Gilles Frapper

34
Documents
Affiliations actuelles
  • 184101
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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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Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio 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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Catalytic synthesis of renewable phenol derivatives from biobased furanic derivatives

Adrien Ratier , Richail D Moulandou-Koumba , Mélanie Anizan , Sarah Behloul , Fréderic Guegan
RSC Advances, 2023, 13 (43), pp.30369-30377. ⟨10.1039/D3RA06461A⟩
Article dans une revue hal-04280796v1

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
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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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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 2 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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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

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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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
Nature Communications, 2021, 12 (1), ⟨10.1038/s41467-021-23677-w⟩
Article dans une revue hal-03356207v1

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
Chemistry of Materials, 2021, 33 (13), pp.5298-5307. ⟨10.1021/acs.chemmater.1c01400⟩
Article dans une revue hal-04460987v1
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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 , J.-M. Ouamba , Y. Arfaoui
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
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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
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
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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
Journal of Physical Chemistry Letters, 2020, pp.8861-8866. ⟨10.1021/acs.jpclett.0c02543⟩
Article dans une revue hal-02958589v1

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

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

Kuan Cao , Xiao-Xue Qu , Hong Jiang , Yue-Hua Su , Chao Zhang
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
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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
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
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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
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
Journal of Physical Chemistry C, 2016, ⟨10.1021/acs.jpcc.6b00665⟩
Article dans une revue hal-01587688v1

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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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
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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
AIP Advances, 2014, 4 (10), ⟨10.1063/1.4898145⟩
Article dans une revue hal-01324799v1

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

Julie Deguil , Ludovic Pineau , Ellen Claire Rowland Snyder , Sébastien Dupont , Laurent Beney
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
Journal of Physical Chemistry C, 2011, 115 (5), pp.1867-1881. ⟨10.1021/jp105128r⟩
Article dans une revue insu-00680281v1

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

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

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