Frédéric Labat

16PUBLICATIONS
24CO-AUTHORS
Chemical and thermal processes in energy and combustionTheoretical quantum chemistryElectrical energy generation (incl. renewables, excl. photovoltaics)Condensed matter modelling and density functional theoryMicroelectronics
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Publications (16)

|Sep 17, 2026
Mechanochemical Hydrazone Synthesis From Isoniazid and Isophthalaldehyde: Kinetics and Process Optimization of a Competitive-Consecutive Reaction.

|Sep 10, 2026
Density Functional Analysis of Noncovalent 2- and 3-Body Interactions in Trimolecular Clusters.

|Mar 19, 2026
Gaussian Charge-Based Electrostatic Embedding Scheme for Solid-State Excited-State Modeling.

Alexandre Huguet, Ilaria Ciofini, Frédéric Labat

|Jan 09, 2026
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections?

Lorenzo Briccolani-Bandini, Bhavesh Gnnanapareddy, Frédéric Labat

|Jun 26, 2025
Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling.

Lana Bonnant, Alessandro Bonardi, Alistar Ottochian

|Mar 19, 2025
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study.

Nissrine Al Assaad, Alain Chamayou, Rachel Calvet

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Frequent Collaborators

11 joint publications

Ilaria Ciofini

3 joint publications

Thierry Pauporté

3 joint publications

Carlo Adamo

3 joint publications

Éric Brémond