Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice. - Frédéric Labat; Claude Pouchan; Carlo Adamo; Gustavo E. Scuseria (J. Comput. Chem., 2011)

A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs. - Chiara Ricca; Armelle Ringuedé; Michel Cassir; Carlo Adamo; Frédéric Labat (J. Comput. Chem., 2015)

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. - Davide Presti; Frédéric Labat; Alfonso Pedone; Michael J. Frisch; Hrant P. Hratchian; Ilaria Ciofini; Maria Cristina Menziani; Carlo Adamo (J. Comput. Chem., 2016)

B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. - Chiara Ricca; Frédéric Labat; Claudia Zavala; Nino Russo; Carlo Adamo; Gabriel Merino; Emilia Sicilia (J. Comput. Chem., 2018)

Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. - Jun Su; Tao Zhu; Thierry Pauporté; Ilaria Ciofini; Frédéric Labat (J. Comput. Chem., 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. - Dario Vassetti; Bartolomeo Civalleri; Frédéric Labat (J. Comput. Chem., 2020)

Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. - Davide Luise; Liam Wilbraham; Frédéric Labat; Ilaria Ciofini (J. Comput. Chem., 2021)

Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach. - Davide Luise; Massimo Christian D'Alterio; Giovanni Talarico; Ilaria Ciofini; Frédéric Labat (J. Comput. Chem., 2022)

Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model. - Dario Vassetti; Frédéric Labat (J. Comput. Chem., 2022)

Preface of Carlo Adamo's virtual special issue. - Éric Brémond; Ilaria Ciofini; Frédéric Labat; Vincent Tognetti (J. Comput. Chem., 2024)