Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques. - Jordi Poater; Miquel Duran; Miquel Solà (J. Comput. Chem., 2001)

On the performance of some aromaticity indices: A critical assessment using a test set. - Ferran Feixas; Eduard Matito; Jordi Poater; Miquel Solà (J. Comput. Chem., 2008)

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. - Albert Poater; Ana Gallegos Saliner; Ramon Carbó-Dorca; Jordi Poater; Miquel Solà; Luigi Cavallo; Andrew P. Worth (J. Comput. Chem., 2009)

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity. - Miquel Solà; Ferran Feixas; J. Oscar C. Jiménez-Halla; Eduard Matito; Jordi Poater (Symmetry, 2010)

Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. - Majid El-Hamdi; Miquel Solà; Jordi Poater; Alexey Y. Timoshkin (J. Comput. Chem., 2016)

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. - Ayush K. Narsaria; Jordi Poater; Célia Fonseca Guerra; Andreas W. Ehlers; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2018)

PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. - Xiaobo Sun; Thomas M. Soini; Jordi Poater; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2019)

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. - Nandini Savoo; Jalal Z. A. Laloo; Lydia Rhyman; Ponnadurai Ramasami; Friedrich Matthias Bickelhaupt; Jordi Poater (J. Comput. Chem., 2020)

Rational design of iron catalysts for C-X bond activation. - Xiaobo Sun; Thomas Hansen; Jordi Poater; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2023)