Frédéric Guégan

Présentation

F. Guegan completed his PhD in 2016 at the University of Lyon, under the supervision of C. Morell (ISA) and D. Luneau (LMI), on joint theoretical/experimental studies of magneto-luminescent coordination complexes.He was then recruited in 2017 as a post-doc at the LCT (Sorbonne Univ.) under the supervision of H. Gerard and S. Halbert, on the theoretical study of the competition between radicalar and polar pathways in the silylzincation reaction of alkynes (LabEx MiChem).Since 2018, he is assistant professor at IC2MP (Univ. Poitiers-CNRS). His work deals with the theoretical study of chemical reactivity and selectivity, both by explicit reaction paths calculations and the development of descriptors (within the frame of conceptual DFT).

Publications

Article dans une revue (55)

Green chemistry strategies for CO2 valorization: Impact of substituents, solvents and catalysts on the cycloaddition of CO2 with epoxides forming cyclic carbonates Imen Ferchichi,Frédéric Guégan,Muneerah Mogren Al-Mogren,Majdi Hochlaf,Youssef Arfaoui Journal of Molecular Graphics and Modelling, 2026, 144, pp.109306. ⟨10.1016/j.jmgm.2026.109306⟩ Article dans une revue hal-05550945v1
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
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
Decomposition Analysis for Visualization of Noncovalent Interactions Based on the Fragment Molecular Orbital Method Dmitri Fedorov,Diego Inostroza,Bastien Courbière,Frédéric Guégan,Julia Contreras-Garcíaet al. Journal of Chemical Theory and Computation, 2025, 21 (9), pp.4435-4446. ⟨10.1021/acs.jctc.4c01654⟩ Article dans une revue hal-05384276v1
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
Mono‐Amination of Methyl‐α‐ d ‐glucoside via Borrowing Hydrogen with Recyclable Ru/C Hana Bensalem,Pierre Roy,Sophie Hameury,Thierry Tassaing,Frédéric Guéganet al. ChemCatChem, 2025, ⟨10.1002/cctc.202501137⟩ Article dans une revue hal-05325813v1
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
Chemical reactivity from linear response eigenfunctions and eigenvalues Rémi Grincourt,Guillaume Hoffmann,Frédéric Guégan,Vincent Tognetti,Laurent Joubertet al. The Journal of Chemical Physics, 2025, 163 (13), pp.134118. ⟨10.1063/5.0277034⟩ Article dans une revue hal-05300071v1
Regulating the Acidity of HF/Pyridine Media to Control the Chemodivergent Fluoro- and Hydro-Heteroalkylation of Olefins Mélissa Longuet,Fabien Naullet,Alexandre Pérochon,Agnès Martin-Mingot,Frédéric Guéganet al. Journal of the American Chemical Society, 2025, 147 (32), pp.29079-29087. ⟨10.1021/jacs.5c07526⟩ Article dans une revue hal-05221813v1
N,N ‐Dimethylhydrazine as a Reversible Derivatization Agent to Promote the Hydroxymethylation of Furfural with Formaldehyde Sarah Behloul,Zhen Yan,Karine de Oliveira Vigier,Frédéric Guégan,François Jérôme ChemSusChem, 2025, 18 (12), ⟨10.1002/cssc.202500318⟩ Article dans une revue hal-05575790v1
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects Abir Jendoubi,Mohamed Oussama Zouaghi,Youssef Arfaoui,Frédéric Guégan,Muneerah Mogren Al-Mogrenet al. Journal of Computational Chemistry, 2025, 46 (5), ⟨10.1002/jcc.70061⟩ Article dans une revue hal-05550950v1
Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR Oscar Gayraud,Bastien Courbière,Frédéric Guégan Physical Chemistry Chemical Physics, 2024, ⟨10.1039/D4CP01721H⟩ Article dans une revue hal-04701031v1
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
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
Acid‐Catalyzed Activation and Condensation of the =C$_5$H Bond of Furfural on Aldehydes, an Entry Point to Biobased Monomers Sarah Behloul,Oscar Gayraud,Gilles Frapper,Frédéric Guégan,Kanokon Upitaket al. ChemSusChem, 2024, 17 (10), ⟨10.1002/cssc.202400289⟩ Article dans une revue hal-04642077v1
Determination of the Hammett Acidity of HF/Base Reagents Mélissa Longuet,Kassandra Vitse,Agnès Martin-Mingot,Bastien Michelet,Frédéric Guéganet al. Journal of the American Chemical Society, 2024, ⟨10.1021/jacs.4c02344⟩ Article dans une revue (article de synthèse) hal-04552304v1
An Open-Shell Functionalization of Inorganic Benzene Sabrina Grenda,Nicolas Claiser,Antonio Barbon,Frédéric Guégan,Bérangère Touryet al. Journal of the American Chemical Society, 2024, 146 (48), pp.32906-32911. ⟨10.1021/jacs.4c10736⟩ Article dans une revue hal-04876808v1
Charge transfer interaction revisited by a Fermi-Dirac derived approach Oscar Gayraud,Frédéric Guégan Journal of Molecular Modeling, 2024, 30 (9), pp.307. ⟨10.1007/s00894-024-06097-7⟩ Article dans une revue hal-05575728v1
Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation Frédéric Guégan,Fabrice Chemla,Franck Ferreira,Hélène Gérard,Alejandro Perez-Lunaet al. Chemistry - A European Journal, 2024, 30 (43), ⟨10.1002/chem.202401751⟩ Article dans une revue hal-04595675v1
Accumulation, Characterization and Reactivity of Chiral Ammonium-Carboxonium Dications in Superacid Emanuela Berrino,Thomas Cantin,Maxime Artault,Frédéric Guégan,Agnès Mingotet al. Angewandte Chemie International Edition, 2024, 63 (23), pp.e202404066. ⟨10.1002/anie.202404066⟩ Article dans une revue hal-04626794v1
Leveraging long-lived arenium ions in superacid for meta-selective methylation Paul Bourbon,Kassandra Vitse,Agnès Martin-Mingot,Hugo Geindre,Frédéric Guéganet al. Nature Communications, 2024, 15 (1), pp.7435. ⟨10.1038/s41467-024-49421-8⟩ Article dans une revue hal-04680872v1
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns Guillaume Hoffmann,Frédéric Guégan,Vanessa Labet,Laurent Joubert,Henry Chermetteet al. Journal of Computational Chemistry, 2024, 45 (20), pp.1716-1726. ⟨10.1002/jcc.27363⟩ Article dans une revue hal-04990042v1
Exploring Superacid‐Promoted Skeletal Reorganization of Aliphatic Nitrogen‐Containing Compounds Maxime Artault,Thomas Cantin,Mélissa Longuet,Kassandra Vitse,Christ Daniel Matatu Mbengoet al. Angewandte Chemie International Edition, 2023, 63 (1), pp.e202316458. ⟨10.1002/anie.202316458⟩ Article dans une revue hal-04520297v1
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
Finishing (off) the Klopman–Salem model: the importance of density polarization energy Frédéric Guégan,Yanis Abid-Charef,Guillaume Hoffmann,Henry Chermette,Christophe Morell Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (10), pp.104. ⟨10.1007/s00214-023-03040-6⟩ Article dans une revue hal-04227348v1
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
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
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
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
Hidden Heptacyclic Chiral N-Acyl Iminium Ions: a New Entry to Enantioenriched Polycyclic Azepanes and Azocanes by Superacid-Promoted Intramolecular Pictet-Spengler Reaction Yasmin Reviriot,Bastien Michelet,Rodolphe Beaud,Agnès Martin-Mingot,Frédéric Guéganet al. Chemistry - A European Journal, 2022, 28 (25), pp.e202200432. ⟨10.1002/chem.202200432⟩ Article dans une revue hal-03769652v1
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
Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints Lynda Merzoud,Frédéric Guégan,Henry Chermette,Christophe Morell Journal of Computational Chemistry, 2021, 42 (19), pp.1364-1372. ⟨10.1002/jcc.26548⟩ Article dans une revue hal-03279437v1
Development of a Radical Silylzincation of (Het)Aryl-Substituted Alkynes and Computational Insights into the Origin of the trans-Stereoselectivity Elise Romain,Karen de La Vega-Hernández,Frédéric Guégan,Juan Sanz García,Carolin Foppet al. Advanced Synthesis and Catalysis, 2021, 363 (10), pp.2634-2647. ⟨10.1002/adsc.202001566⟩ Article dans une revue hal-03236531v1
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
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
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds Sébastien Menant,Frédéric Guégan,Vincent Tognetti,Lynda Merzoud,Laurent Joubertet al. Molecules, 2021, 26 (20), pp.6218. ⟨10.3390/molecules26206218⟩ Article dans une revue hal-03449144v1
Understanding Chemical Selectivity through Well Selected Excited States Frédéric Guégan,T. Pigeon,F. de Proft,Vincent Tognetti,Laurent Joubertet al. Journal of Physical Chemistry A, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩ Article dans une revue hal-02472987v1
A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics Ivan Scodeller,Karine de Oliveira Vigier,Eric Muller,Chengming Ma,Frédéric Guéganet al. ChemSusChem, 2020, ⟨10.1002/cssc.202002111⟩ Article dans une revue hal-03015071v1
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
A statistical thermodynamics view of electron density polarisation: application to chemical selectivity Frédéric Guégan,Vincent Tognetti,Jorge Martínez-Araya,Henry Chermette,Lynda Merzoudet al. Physical Chemistry Chemical Physics, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩ Article dans une revue hal-02995165v1
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
Evidencing under-barrier phenomena in a Yb( iii ) SMM: a joint luminescence/neutron diffraction/SQUID study Frédéric Guégan,Julie Jung,Boris Le Guennic,François Riobé,Olivier Mauryet al. Inorganic Chemistry Frontiers, 2019, 6 (11), pp.3152-3157. ⟨10.1039/C9QI00726A⟩ Article dans une revue hal-02357834v1
Comment on “Revisiting the definition of local hardness and hardness kernel” by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys. , 2017, 19 , 12355 Frédéric Guégan,Walid Lamine,Henry Chermette,Christophe Morell Physical Chemistry Chemical Physics, 2018, 20 (13), pp.9006-9010. ⟨10.1039/c7cp04100d⟩ Article dans une revue hal-01803639v1
Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac] Frédéric Guégan,François Riobé,Olivier Maury,Julie Jung,Boris Le Guennicet al. Inorganic Chemistry Frontiers, 2018, 5 (6), pp.1346-1353. ⟨10.1039/c8qi00174j⟩ Article dans une revue hal-01835016v1
Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study Vincent Tognetti,Frédéric Guégan,Dominique Luneau,Henry Chermette,Christophe Morellet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩ Article dans une revue hal-01574762v1
Mapping the Magnetic Anisotropy inside a Ni4 Cubane Spin Cluster Using Polarized Neutron Diffraction Olga Iasco,Yuri Chumakov,Frédéric Guégan,Béatrice Gillon,Marc Lenertzet al. Magnetochemistry, 2017, Transition Metal Magnetism, 3 (3), pp.25. ⟨10.3390/magnetochemistry3030025⟩ Article dans une revue hal-02625612v1
Towards the first theoretical scale of the trans effect in octahedral complexes Frédéric Guégan,Vincent Tognetti,Laurent Joubert,Henry Chermette,Dominique Luneauet al. Physical Chemistry Chemical Physics, 2016, 18 (2), pp.982-990 ⟨10.1039/c5cp04982b⟩ Article dans une revue hal-01363811v1
An unprecedented up-field shift in the 13 C NMR spectrum of the carboxyl carbons of the lantern-type dinuclear complex TBA[Ru 2 (O 2 CCH 3 ) 4 Cl 2 ] (TBA + = tetra(n-butyl)ammonium cation) Yuya Hiraoka,Takahisa Ikeue,Hiroshi Sakiyama,Frédéric Guégan,Dominique Luneauet al. Dalton Transactions, 2015, 44 (30), pp.13439-13443. ⟨10.1039/c5dt01680k⟩ Article dans une revue hal-02626214v1
Iron and Porphyrin Metal–Organic Frameworks: Insight into Structural Diversity, Stability, and Porosity Alexandra Fateeva,Jade Clarisse,Guillaume Pilet,Jean-Marc Greneche,Farid Nouaret al. Crystal Growth & Design, 2015, 15 (4), pp.1819-1826. ⟨10.1021/cg501855k⟩ Article dans une revue hal-02269440v1
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors Christophe Morell,Jose L Gazquez,Alberto Vela,Frédéric Guégan,Henry Chermette Physical Chemistry Chemical Physics, 2014, 16 (48), pp.26832-26842. ⟨10.1039/c4cp03167a⟩ Article dans une revue hal-01230136v1
Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands. Frédéric Guégan,Pierre Mignon,Vincent Tognetti,Laurent Joubert,Christophe Morell Physical Chemistry Chemical Physics, 2014, 16 (29), pp.15558-15569. ⟨10.1039/c4cp01613k⟩ Article dans une revue hal-01071829v1

Communication dans un congrès (8)

Exploring chemistry in (super)acid conditions: a journey from (super)electrophilicity to acidity quantification Frédéric Guégan 47th International Congress of Theoretical Chemists of Latin Expression, Benoit Champagne, Jun 2024, Namur (Belgique), Belgium Communication dans un congrès hal-05325781v1
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
How can excited states help understand the chemical Selectivity of molecules in their ground state Frédéric Guégan,Henry Chermette,Lynda Merzoud,Christophe Morell 19th International Conference on Density Functional Theory and its Applications, Pr. Frank de Proft, Aug 2022, Bruxelles, Belgium Communication dans un congrès hal-04785520v1
Klopman-Salem Model: has de density polarization energy been overlooked? Frédéric Guégan,Lynda Merzoud,Henry Chermette,Christophe Morell The International Chemical Congress of Pacific Basin Societies 2021 - Pacifichem 2021, Dec 2021, Honolulu, Hawaii, United States Communication dans un congrès hal-03562881v1
A statistical physics view of molecular electron density perturbation by an electrostatic field Frédéric Guégan,Lynda Merzoud,Henry Chermette,Christophe Morell The International Chemical Congress of Pacific Basin Societies 2021 - Pacifichem 2021, Dec 2021, Honolulu, Hawaii, United States Communication dans un congrès hal-03562878v1
Exploring chemical reactivity through excitability and polarizability Frédéric Guégan 45th International Conference of Theoretical Chemists of Latin Expression, Cherif Matta; Gilles Peslherbe; Pierre-Nicholas Roy, Aug 2019, Montreal (Canada), Canada Communication dans un congrès hal-05325763v1
Understanding how Electron Density evolves at the Onset of a Chemical Reaction using well‐chosen Excited States Christophe Morell,Frédéric Guégan,Henry Chermette 44th International Congress of Theoretical Chemists of Latin Expression (QUITEL 2018), Oct 2018, Santiago, Chile Communication dans un congrès hal-01861364v1
Understanding Chemical Selectivity through well-chosen excited states Christophe Morell,Frédéric Guégan,Henry Chermette Second European Symposium on Chemical Bonding (ESCB), Sep 2018, Oviedo, Spain Communication dans un congrès hal-01861444v1

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

Chapitre d'ouvrage (3)

Excited States in Conceptual DFT Frédéric Guégan,Guillaume Hoffmann,Henry Chermette,Christophe Morell Shubin Liu. Exploring Chemical Concepts Through Theory and Computation, Wiley-VCH, pp.371-378, 2024, 9783527352487 (print) ; 9783527843435 (online). ⟨10.1002/9783527843435.ch14⟩ Chapitre d'ouvrage hal-04990624v1
Conceptual DFT and Excited States Henry Chermette,Frédéric Guégan,Lynda Merzoud,Christophe Morell Shubin Liu. Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, 2 Volume Set, 2, wiley, pp.77, 2022, ISBN: 978-3-527-34843-5 Chapitre d'ouvrage hal-03933036v1
A Perspective on the so-called Dual Descriptor Henry Chermette,Lynda Merzoud,Frédéric Guégan,Christophe Morell Pratim Kumar Chattaraj, Debdutta Chakraborty. Chemical Reactivity in Confined Systems, Jon Wiley & Sons, 2021, 9781119684022 Chapitre d'ouvrage hal-03933168v1

Thèse (1)

Joint experimental and theoretical approaches in coordination chemistry : from the trans effects to Single Molecule Magnets Frédéric Guégan Coordination chemistry. Université de Lyon, 2016. English. ⟨NNT : 2016LYSE1267⟩ Thèse tel-01475448v1