Clémence Corminbœuf

Institute of Catalysis and Petrochemistry — Russia

Materials Science · Physical Sciences

64h-index18.5kcitations429works5.62yr avg
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Research Topics

Machine Learning in Materials Science(95), Advanced Chemical Physics Studies(64), Synthesis and Properties of Aromatic Compounds(54), Crystallization and Solubility Studies(52), X-ray Diffraction in Crystallography(52)

Publications429 total

Benchmarking Physics-inspired Machine Learning Models for Transition Metal Complexes with Diverse Charge and Spin States
2025Open Access
Author response for "Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database"
2025
Author response for "Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database"
2025
SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data
ACS Catalysis·2025· 2 citedOpen Access
Integer linear programming for unsupervised training set selection in molecular machine learning
Machine Learning Science and Technology·2025Open Access
Generative Design of Singlet Fission Materials by Revisiting the Use of a Fragment-oriented Database
2025Open Access
Generative design of singlet fission materials leveraging a fragment-oriented database
Chemical Science·2025· 2 citedOpen Access
Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations
Journal of the American Chemical Society·2024· 9 citedOpen Access
Assessment of fine-tuned large language models for real-world chemistry and material science applications
Chemical Science·2024· 38 citedOpen Access
Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials
Journal of Chemical Theory and Computation·2024· 8 citedOpen Access
Excited-State Hund’s Rule Violations in Bridged [10]- and [14]Annulene Perimeters
The Journal of Physical Chemistry A·2024· 7 cited
Author response for "Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications"
2024
Integer linear programming for unsupervised training set selection in molecular machine learning
arXiv (Cornell University)·2024Open Access
CCDC 2370533: Experimental Crystal Structure Determination
Open MIND·2024Open Access
Singlet–Triplet Inversions in Through-Bond Charge-Transfer States
The Journal of Physical Chemistry Letters·2024· 10 citedOpen Access
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Angewandte Chemie International Edition·2024· 7 citedOpen Access
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Angewandte Chemie·2024· 4 cited
Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory
Journal of Chemical Theory and Computation·2024
Capturing Dichotomic Solvent Behavior in Solute--Solvent Reactions with Neural Network Potentials
2024
Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
2024Open Access
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Frequent Co-authors

Paul von Ragué Schleyer(11), Matthew D. Wodrich(10), Stephan N. Steinmann(9), Thomas Heine(7), Michael Busch(5), Alberto Fabrizio(5), Chaitanya S. Wannere(4), Zhongfang Chen(3), Gotthard Seifert(3), Jacques Weber(3), Michele Ceriotti(3), Benjamin Meyer(3), Ganna Gryn’ova(3), Antonio Prlj(3), Jérôme F. Gonthier(3), Ralph Puchta(2), Riccardo Petraglia(2), David M. Wilkins(2), Andrea Grisafi(2), Boodsarin Sawatlon(2)