|
|
Decomposition Analysis for Visualization of Noncovalent Interactions Based on the Fragment Molecular Orbital Method
Dmitri Fedorov
,
Diego Inostroza
,
Bastien Courbière
,
Frédéric Guégan
,
Julia Contreras-García
et al.
Article dans une revue
hal-05384276v1
|
|
|
Chemical reactivity from linear response eigenfunctions and eigenvalues
Rémi Grincourt
,
Guillaume Hoffmann
,
Frédéric Guégan
,
Vincent Tognetti
,
Laurent Joubert
et al.
Article dans une revue
hal-05300071v1
|
|
|
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.
Article dans une revue
hal-05499036v1
|
|
|
Mono‐Amination of Methyl‐α‐ d ‐glucoside via Borrowing Hydrogen with Recyclable Ru/C
Hana Bensalem
,
Pierre Roy
,
Sophie Hameury
,
Thierry Tassaing
,
Frédéric Guégan
et al.
Article dans une revue
hal-05325813v1
|
|
|
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.
Article dans une revue
hal-05499037v1
|
|
|
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 Guégan
et al.
Article dans une revue
hal-05221813v1
|
|
|
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.
Article dans une revue
hal-05415961v1
|
|
|
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
Article dans une revue
hal-04723200v1
|
|
|
Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR
Oscar Gayraud
,
Bastien Courbière
,
Frédéric Guégan
Article dans une revue
hal-04701031v1
|
|
|
An Open-Shell Functionalization of Inorganic Benzene
Sabrina Grenda
,
Nicolas Claiser
,
Antonio Barbon
,
Frédéric Guégan
,
Bérangère Toury
et al.
Article dans une revue
hal-04876808v1
|
|
|
Determination of the Hammett Acidity of HF/Base Reagents
Mélissa Longuet
,
Kassandra Vitse
,
Agnès Martin-Mingot
,
Bastien Michelet
,
Frédéric Guégan
et al.
Article dans une revue
(article de synthèse)
hal-04552304v1
|
|
|
Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation
Frédéric Guégan
,
Fabrice Chemla
,
Franck Ferreira
,
Hélène Gérard
,
Alejandro Perez-Luna
et al.
Article dans une revue
hal-04595675v1
|
|
|
Leveraging long-lived arenium ions in superacid for meta-selective methylation
Paul Bourbon
,
Kassandra Vitse
,
Agnès Martin-Mingot
,
Hugo Geindre
,
Frédéric Guégan
et al.
Article dans une revue
hal-04680872v1
|
|
|
Accumulation, Characterization and Reactivity of Chiral Ammonium-Carboxonium Dications in Superacid
Emanuela Berrino
,
Thomas Cantin
,
Maxime Artault
,
Frédéric Guégan
,
Agnès Mingot
et al.
Article dans une revue
hal-04626794v1
|
|
|
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns
Guillaume Hoffmann
,
Frédéric Guégan
,
Vanessa Labet
,
Laurent Joubert
,
Henry Chermette
et al.
Article dans une revue
hal-04990042v1
|
|
|
First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization
Heng Zhang
,
Junjie Wang
,
Frédéric Guégan
,
Gilles Frapper
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 Guégan
et al.
Article dans une revue
hal-04280796v1
|
|
|
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
Article dans une revue
hal-04302730v1
|
|
|
Exploring Superacid‐Promoted Skeletal Reorganization of Aliphatic Nitrogen‐Containing Compounds
Maxime Artault
,
Thomas Cantin
,
Mélissa Longuet
,
Kassandra Vitse
,
Christ Daniel Matatu Mbengo
et al.
Article dans une revue
hal-04520297v1
|
|
|
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
|
|
|
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
|
|
|
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
|
|
|
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.
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
Article dans une revue
hal-04460985v1
|
|
|
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds
Sébastien Menant
,
Frédéric Guégan
,
Vincent Tognetti
,
Lynda Merzoud
,
Laurent Joubert
et al.
Article dans une revue
hal-03449144v1
|
|
|
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.
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
Article dans une revue
hal-03279437v1
|
|
|
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
|
|
|
A statistical thermodynamics view of electron density polarisation: application to chemical selectivity
Frédéric Guégan
,
Vincent Tognetti
,
Jorge Martínez-Araya
,
Henry Chermette
,
Lynda Merzoud
et al.
Article dans une revue
hal-02995165v1
|
|
|
Understanding Chemical Selectivity through Well Selected Excited States
Frédéric Guégan
,
T. Pigeon
,
F. de Proft
,
Vincent Tognetti
,
Laurent Joubert
et al.
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 Guégan
et al.
Article dans une revue
hal-03015071v1
|
|
|
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 Guennic
et al.
Article dans une revue
hal-01835016v1
|
|
|
Towards the first theoretical scale of the trans effect in octahedral complexes
Frédéric Guégan
,
Vincent Tognetti
,
Laurent Joubert
,
Henry Chermette
,
Dominique Luneau
et al.
Article dans une revue
hal-01363811v1
|
|
|
Iron and Porphyrin Metal–Organic Frameworks: Insight into Structural Diversity, Stability, and Porosity
Alexandra Fateeva
,
Jade Clarisse
,
Guillaume Pilet
,
Jean-Marc Greneche
,
Farid Nouar
et al.
Article dans une revue
hal-02269440v1
|