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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
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
Article dans une revue
hal-04280796v1
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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
Article dans une revue
hal-03688643v1
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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
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
Article dans une revue
hal-03844787v1
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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
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
Article dans une revue
hal-04460983v1
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Prediction of two-dimensional Cu 2 C with polyacetylene-like motifs and Dirac nodal line
Busheng Wang
,
Gilles Frapper
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
Article dans une revue
hal-04302760v1
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New developments in the GDIS simulation package: Integration of VASP and USPEX
Hubert Okadome Valencia
,
Busheng Wang
,
Gilles Frapper
,
Andrew Lloyd Rohl
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
Article dans une revue
hal-03356207v1
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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
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
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
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
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
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
Article dans une revue
hal-02958589v1
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Prediction of Novel Tin Nitride SnxNy Phases Under Pressure
Busheng Wang
,
Rabii Larhlimi
,
Hubert Valencia
,
Frédéric Guégan
,
Gilles Frapper
Article dans une revue
hal-04460992v1
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Pressure-Induced Novel Stable Stoichiometries in Molybdenum–Phosphorus Phase Diagrams under Pressure
Kuan Cao
,
Xiao-Xue Qu
,
Hong Jiang
,
Yue-Hua Su
,
Chao Zhang
Article dans une revue
hal-04460995v1
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Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds
Bowen Huang
,
Gilles Frapper
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
Article dans une revue
hal-01899506v1
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Pressure-Induced Polymerization of CO 2 in Lithium–Carbon Dioxide Phases
Bowen Huang
,
Gilles Frapper
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
Article dans une revue
hal-02128659v1
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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
Article dans une revue
hal-02128724v1
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Exploring the Real Ground-State Structures of Molybdenum Dinitride
Shuyin Yu
,
Bowen Huang
,
Xiaojing Jia
,
Qngfeng Zeng
,
Artem R. Oganov
Article dans une revue
hal-01587688v1
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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
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
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
Article dans une revue
hal-01324799v1
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Modulation of lipid-induced ER stress by fatty acid shape.
Julie Deguil
,
Ludovic Pineau
,
Ellen Claire Rowland Snyder
,
Sébastien Dupont
,
Laurent Beney
Article dans une revue
hal-00580629v1
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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
Article dans une revue
insu-00680281v1
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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
Article dans une revue
hal-00726936v1
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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
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