Frédéric Labat

Publication Activity (10 Years)

Years Active: 2011-2024
Publications (10 Years): 8

Top Topics

Low Dimensional

Modeling Method

Nonlinear Manifold Learning

Top Venues

J. Comput. Chem.

Publications

Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
Preface of Carlo Adamo's virtual special issue. J. Comput. Chem. 45 (25, September) (2024)
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frédéric Labat
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach. J. Comput. Chem. 43 (30) (2022)
Dario Vassetti, Frédéric Labat
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model. J. Comput. Chem. 43 (20) (2022)
Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. J. Comput. Chem. 42 (17) (2021)
Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. J. Comput. Chem. 41 (19) (2020)
Dario Vassetti, Bartolomeo Civalleri, Frédéric Labat
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. 41 (15) (2020)
Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo, Gabriel Merino, Emilia Sicilia
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. J. Comput. Chem. 39 (11) (2018)
Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, Carlo Adamo
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. J. Comput. Chem. 37 (9) (2016)
Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo, Frédéric Labat
polymorphs. J. Comput. Chem. 36 (1) (2015)
Frédéric Labat, Claude Pouchan, Carlo Adamo, Gustavo E. Scuseria
Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice. J. Comput. Chem. 32 (10) (2011)