Geometry of Pyrazole: A Test for Ab Initio Calculations. - Antonio L. Llamas-Saiz; Concepción Foces-Foces; Otilia Mó; Manuel Yáñez; Eric Elguero; José Elguero (J. Comput. Chem., 1995)

High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems. - Leticia González; Otilia Mó; Manuel Yáñez (J. Comput. Chem., 1997)

G2 ab initio calculations on three-membered rings: Role of hydrogen atoms. - Manuel Alcamí; Otilia Mó; Manuel Yáñez (J. Comput. Chem., 1998)

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective. - Al Mokhtar Lamsabhi; Otilia Mó; Soledad Gutiérrez-Oliva; Patricia Pérez; Alejandro Toro-Labbé; Manuel Yáñez (J. Comput. Chem., 2009)

Dramatic substituent effects on the mechanisms of nucleophilic attack on Se - S bridges. - Otilia Mó; Al Mokhtar Lamsabhi; Manuel Yáñez; Gavin S. Heverly-Coulson; Russell J. Boyd (J. Comput. Chem., 2013)

Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective. - Al Mokhtar Lamsabhi; Soledad Gutiérrez-Oliva; Otilia Mó; Alejandro Toro-Labbé; Manuel Yáñez (J. Comput. Chem., 2015)

A Theoretical Survey of the UV-Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines. - Al Mokhtar Lamsabhi; M. Merced Montero-Campillo; Otilia Mó; Manuel Yáñez (Comput., 2022)

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

Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1- and 1,2-ethenediol: A theoretical survey. - Otilia Mó; Al Mokhtar Lamsabhi; Jean-Claude Guillemin; Manuel Yáñez (J. Comput. Chem., 2024)

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)