Frédéric Labat
Orcid: 0000-0002-1967-2769
According to our database1,
Frédéric Labat
authored at least 9 papers
between 2011 and 2022.
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Bibliography
2022
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model.
J. Comput. Chem., 2022
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach.
J. Comput. Chem., 2022
2021
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.
J. Comput. Chem., 2021
2020
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces.
J. Comput. Chem., 2020
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
J. Comput. Chem., 2020
2018
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.
J. Comput. Chem., 2018
2016
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.
J. Comput. Chem., 2016
2015
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO<sub>2</sub> polymorphs.
J. Comput. Chem., 2015
2011
Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice.
J. Comput. Chem., 2011