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2020 – today
- 2024
[j10]Éric Brémond
, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti:
Preface of Carlo Adamo's virtual special issue. J. Comput. Chem. 45(25, September): 2110-2111 (2024)- 2022
- [j9]Dario Vassetti, Frédéric Labat:
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model. J. Comput. Chem. 43(20): 1372-1387 (2022) - [j8]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): 2001-2008 (2022) - 2021
- [j7]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): 1212-1224 (2021) - 2020
- [j6]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): 1464-1479 (2020) - [j5]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): 1740-1747 (2020)
2010 – 2019
- 2018
- [j4]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): 637-647 (2018) - 2016
- [j3]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): 861-870 (2016) - 2015
- [j2]Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo, Frédéric Labat:
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs. J. Comput. Chem. 36(1): 9-21 (2015) - 2011
- [j1]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): 2177-2185 (2011)
Coauthor Index
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