Antoine Carof

8PUBLICATIONS
13CO-AUTHORS
Theoretical quantum chemistryFunctional materialsStructure and dynamics of materialsTheory and design of materialsPhotonics, optoelectronics and optical communications
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Publications (8)

|Sep 01, 2026
Accurate Solvation Properties in Supercritical CO2 with Molecular Density Functional Theory.

|May 07, 2025
On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides.

Abderrahmane Semmeq, Kanika Anand, Antoine Carof

|Apr 27, 2024
Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study.

Vishal K Porwal, Erwan André, Antoine Carof

|Jun 10, 2023
Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations.

Vishal Kumar Porwal, Antoine Carof, Francesca Ingrosso

|May 19, 2022
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.

Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini

|Dec 04, 2019
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm.

Antoine Carof, Samuele Giannini, Jochen Blumberger

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Frequent Collaborators

4 joint publications

Samuele Giannini

4 joint publications

Francesca Ingrosso

3 joint publications

Jochen Blumberger

2 joint publications

Lorenzo Cupellini