Considerations on the recognition of the D1 receptor by agonists. - Ibon Alkorta; Hugo O. Villar (J. Comput. Aided Mol. Des., 1993)

Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces. - Ibon Alkorta; Hugo O. Villar; Gustavo A. Arteca (J. Comput. Chem., 1993)

Conformational analysis of 2, 3, 6, 7-tetrahydroazepines with implications for D1-selective benzazepines. - Ibon Alkorta; Hugo O. Villar; Raul E. Cachau (J. Comput. Chem., 1993)

Comparison of methods to estimate the free energy of solvation: Importance in the modulation of the affinity of 3-benzazepines for the D1receptor. - Ibon Alkorta; Hugo O. Villar; Juan Jesús Pérez (J. Comput. Chem., 1993)

Comparison of electron density properties in frozen and relaxed electronic distributions. - Ibon Alkorta; José Elguero; Enrique Espinosa; Ignasi Mata; Elies Molins (J. Comput. Chem., 2003)

Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. - Glenn I. Hawe; Ibon Alkorta; Paul L. A. Popelier (J. Chem. Inf. Model., 2010)

An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). - Ibon Alkorta; Joseph C. R. Thacker; Paul L. A. Popelier (J. Comput. Chem., 2018)

Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clusters. - Manuel Yáñez; Filiberto Ortíz-Chi; Gabriel Merino; Ibon Alkorta (J. Comput. Chem., 2023)

Discovering trends in the Lewis acidity of beryllium and magnesium hydrides and fluorides with increasing clusters size. - Otilia Mó; M. Merced Montero-Campillo; Manuel Yáñez; Ibon Alkorta; José Elguero (J. Comput. Chem., 2024)

Hydride and halide abstraction reactions behind the enhanced basicity of Be and Mg clusters with nitrogen bases. - Manuel Yáñez; Otilia Mó; M. Merced Montero-Campillo; Ibon Alkorta; José Elguero (J. Comput. Chem., 2025)