Frédèric Labat

Centre National de la Recherche Scientifique — France

Energy · Physical Sciences

32h-index3.5kcitations100works1.12yr avg

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Research Topics

Advanced Photocatalysis Techniques(22), Quantum Dots Synthesis And Properties(18), TiO2 Photocatalysis and Solar Cells(16), Advancements in Solid Oxide Fuel Cells(15), Catalytic Processes in Materials Science(14)

Publications100 total

A Comprehensive First-Principles Investigation of Bulk and Layered Phosphorus α and β Allotropes: From Ground-State to Excited-State Properties

The Journal of Physical Chemistry C·2026

First-Principles Modeling of the Electronic and Optical Properties of Biogenic Crystals: The Case of Anhydrous Guanine

The Journal of Physical Chemistry C·2025

Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling

1 cited

Physical Chemistry Chemical Physics·2025· 1 citedOpen Access

Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study

Physical Chemistry Chemical Physics·2025Open Access

Sulfur-doped g-C3N4/TiO2 anatase (101) composites for photocatalytic applications: a DFT-based computational investigation

3 cited

Journal of Materials Chemistry A·2024· 3 cited

Preface of Carlo Adamo's virtual special issue

Journal of Computational Chemistry·2024

Few layer graphene/TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si200.svg" display="inline" id="d1e1425"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding

4 cited

Applied Surface Science·2024· 4 cited

Modeling stoichiometric and oxygen defective TiO2 anatase bulk and (101) surface: structural and electronic properties from hybrid DFT

4 cited

Journal of Molecular Modeling·2023· 4 cited

Modeling the Electronic and Optical Properties of Lead-Based Perovskite Materials: Insights from Density Functional Theory and Electrostatic Embedding

11 cited

The Journal of Physical Chemistry C·2023· 11 citedOpen Access

Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective

25 cited

Physical Chemistry Chemical Physics·2023· 25 citedOpen Access

Modeling the spectral properties of poly(x‐phenylenediamine) conducting polymers using a combined <scp>TD‐DFT</scp> and electrostatic embedding approach

8 cited

Journal of Computational Chemistry·2022· 8 citedOpen Access

Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model

3 cited

Journal of Computational Chemistry·2022· 3 cited

Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces

3 cited

Journal of Chemical Theory and Computation·2021· 3 cited

Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models

24 cited

Theoretical Chemistry Accounts·2021· 24 cited

Modeling<scp>UV–Vis</scp>spectra of low dimensional materials using electrostatic embedding: The case of<scp>CdSe</scp>

7 cited

Journal of Computational Chemistry·2021· 7 citedOpen Access

Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference <scp>Poisson–Boltzmann</scp> approach

7 cited

International Journal of Quantum Chemistry·2020· 7 cited

O2 Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation

31 cited

The Journal of Physical Chemistry C·2020· 31 citedOpen Access

Issue Information

Journal of Computational Chemistry·2020Open Access

Improving the heterointerface in hybrid <scp>organic–inorganic</scp> perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations

9 cited

Journal of Computational Chemistry·2020· 9 citedOpen Access

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

11 cited

Journal of Computational Chemistry·2020· 11 cited

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Frequent Co-authors

Carlo Adamo(35), Ilaria Ciofini(31), Thierry Pauporté(13), Chiara Ricca(7), Armelle Ringuedé(6), M. Cassir(6), Tangui Le Bahers(5), Oleg Lupan(4), Hrant P. Hratchian(4), Alfonso Pedone(4), Maria Cristina Menziani(4), Vasile Postica(3), Rainer Adelung(3), Philippe P. Lainé(3), Liam Wilbraham(3), Michael J. Frisch(3), Davide Presti(3), Jun Su(3), Bruno Viana(3), Antonio Prestianni(3)