Guillaume Hoffmann

Enseignant - Chercheur à l'Université Claude Bernard Lyon 1 au sein de l'Institut des Sciences Analytiques.
24
Documents
Affiliations actuelles
  • Institut des Sciences Analytiques (ISA)
  • Université Claude Bernard Lyon 1 (UCBL)
  • ISA-Theoretical chemistry and A.I. - Chimie théorique et Intelligence artificielle

Publications

Publications

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Chemical reactivity from linear response eigenfunctions and eigenvalues

Rémi Grincourt , Guillaume Hoffmann , Frédéric Guégan , Vincent Tognetti , Laurent Joubert et al.
The Journal of Chemical Physics, 2025, 163 (13), pp.134118. ⟨10.1063/5.0277034⟩
Article dans une revue hal-05300071 v1

Electrical analogy between a capacitor and the condensed linear response function

Rémi Grincourt , Olivier Aroule , Christophe Morell , Henry Chermette , Guillaume Hoffmann
Journal of Molecular Modeling, 2025, 31 (12), pp.334. ⟨10.1007/s00894-025-06572-9⟩
Article dans une revue hal-05459475 v1

A Conceptual Density Functional Theory-Based Maximum Nucleophilicity Principle

Olivier Aroule , Christophe Morell , Henry Chermette , Guillaume Hoffmann
Journal of Physical Chemistry A, 2025, 129 (37), pp.8714-8720. ⟨10.1021/acs.jpca.5c04610⟩
Article dans une revue hal-05459473 v1
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Predicting and controlling the second-order NLO response in a new class of multi-decker sandwich clusters {µ-B2H2S2Pd(Cl)2}-(CoCp)n, (n = 2 to 5)

Meriem Zaidi , Douniazed Hannachi , Djamila Samsar , Guillaume Hoffmann , Henry Chermette
Journal of Photochemistry and Photobiology A: Chemistry, 2025, 469 (8), pp.116523. ⟨10.1016/j.jphotochem.2025.116523⟩
Article dans une revue hal-05126600 v1
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In Silico Study: DFT / TDDFT /Admet and Molecular Docking, of Some Phytochemical Components of Plants Widely Used for the Treatment of COVID‐19

Samira Zeroual , Saad Bouchekioua , Rafik Menacer , Guillaume Hoffmann , Henry Chermette
International Journal of Quantum Chemistry, 2025, 125 (8), ⟨10.1002/qua.70025⟩
Article dans une revue hal-05030787 v1

Presenting GAELLE: An Online Genetic Algorithm for Electronic Landscapes Exploration of Reactive Conformers

Olivier Aroule , Fabien Torralba , Guillaume Hoffmann
AI Chemistry, 2025, 1 (1), pp.1. ⟨10.3390/aichem1010001⟩
Article dans une revue hal-05459227 v1

Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement

Christophe Morell , Yanis Abid Charef , Guillaume Hoffmann
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2024, 143 (9), pp.66. ⟨10.1007/s00214-024-03141-w⟩
Article dans une revue hal-04990030 v1

Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach

Guillaume Hoffmann , Henry Chermette , Christophe Morell
Journal of Molecular Modeling, 2024, 30 (7), pp.232. ⟨10.1007/s00894-024-06020-0⟩
Article dans une revue hal-04990034 v1
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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.
Journal of Computational Chemistry, 2024, 45 (20), pp.1716-1726. ⟨10.1002/jcc.27363⟩
Article dans une revue hal-04990042 v1

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-04227348 v1

Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study

Angelo Pio Sebaaly , Hugo Dias , Lorraine Christ , Lynda Merzoud , Henry Chermette et al.
International Journal of Molecular Sciences, 2023, 24 (3), pp.2123. ⟨10.3390/ijms24032123⟩
Article dans une revue hal-04002418 v1

A theoretical study on aza-Michael additions

Aël Cador , Guillaume Hoffmann , Vincent Tognetti , Laurent Joubert
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.70. ⟨10.1007/s00214-022-02921-6⟩
Article dans une revue hal-04002432 v1

Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach

Guillaume Hoffmann , Muhammet Balcilar , Vincent Tognetti , Pierre Héroux , Benoît Gaüzère et al.
Journal of Computational Chemistry, 2020, 41 (24), pp.2124-2136. ⟨10.1002/jcc.26376⟩
Article dans une revue hal-05281765 v1
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On the influence of dynamical effects on reactivity descriptors

Guillaume Hoffmann , Vincent Tognetti , Laurent Joubert
Chemical Physics Letters, 2019, 724, pp.24-28. ⟨10.1016/j.cplett.2019.03.040⟩
Article dans une revue hal-02330543 v1

On the classification of 1H NMR plants spectra (at an industrial scale) with a combined machine learning and metabolomic approach

Fabien Torralba , Christophe Morell , Asma Bourafai-Aziez , Guillaume Hoffmann
NMR metabolomics symposium, Jun 2025, Nantes, France
Communication dans un congrès hal-05464917 v1

On the classification of 1H NMR plants spectra (at an industrial scale) with a combined machine learning and metabolomic approach

Fabien Torralba , Christophe Morell , Asma Bourafai-Aziez , Guillaume Hoffmann
3rd International Conference on Machine Learning and Pattern Recognition, Jul 2025, Kyoto, Japan
Communication dans un congrès hal-05464906 v1

On the classification of 1H NMR plants spectra (at an industrial scale) with a combined machine learning and metabolomic approach

Fabien Torralba , Christophe Morell , Asma Bourafai-Aziez , Guillaume Hoffmann
Machine Learning methods for Chemistry and Physics, Jun 2025, Lyon, France
Communication dans un congrès hal-05464919 v1

Redox reactivity of porphyrins: from functionalization to material synthesis and their applications

Charles H. Devillers , Julie Echaubard , Fatima Akhssas , Paul Fleurat-Lessard , Julien Roger et al.
Invited Seminar by Pierre D. Harvey, Pierre D. Harvey, Jul 2024, Sherbrooke (Québec), Canada
Communication dans un congrès hal-04762462 v1

Expanding Horizons in Conceptual Density Functional Theory: Novel Ensembles and Descriptors to Decipher Reactivity Patterns

Guillaume Hoffmann
Chemical Concepts from Theory and Computation 3, Dec 2023, Lyon, France
Communication dans un congrès hal-04989970 v1

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-04990624 v1