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Frédéric Labat
ORCID
Publication Activity (10 Years)
Years Active: 2011-2022
Publications (10 Years): 8
Top Topics
Lower Dimensional
Multidimensional Scaling
Nonlinear Manifold Learning
Salient Features
Top Venues
J. Comput. Chem.
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Publications
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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)