A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins. - L. A. Poveda; V. R. Ferro; José Manuel García de la Vega; Raúl H. González-Jonte (J. Comput. Aided Mol. Des., 2001)

Polarized basis sets of Slater-type orbitals: H to Ne atoms. - Ignacio Ema; José Manuel García de la Vega; Guillermo Ramírez; Rafael López; Jaime Fernández Rico; H. Meissner; J. Paldus (J. Comput. Chem., 2003)

On the molecular electron structure of three phosphinine-containing macrocycles. - V. R. Ferro; Rafael López; Salama Omar; José Manuel García de la Vega (J. Comput. Chem., 2007)

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids. - Yoanna María Alvarez-Ginarte; Yovani Marrero-Ponce; José Alberto Ruiz-García; Luis Alberto Montero-Cabrera; José Manuel García de la Vega; Pedro Noheda Marin; Rachel Crespo-Otero; Francisco Torrens Zaragoza; Ramón García-Domenech (J. Comput. Chem., 2008)

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors. - Oscar Miguel Rivera-Borroto; Yovani Marrero-Ponce; José Manuel García de la Vega; Ricardo del Corazón Grau-Ábalo (J. Chem. Inf. Model., 2011)

Electron density deformations provide new insights into the spectral shift of rhodopsins. - Erix Wiliam Hernández-Rodríguez; Ana Lilian Montero-Alejo; Rafael López; Elsa Sánchez-García; Luis Alberto Montero-Cabrera; José Manuel García de la Vega (J. Comput. Chem., 2013)

Predictions of Physicochemical Properties of Ionic Liquids with DFT. - Karl Karu; Anton Ruzanov; Heigo Ers; Vladislav Ivanistsev; Isabel Lage-Estebanez; José Manuel García de la Vega (Comput., 2016)

Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets. - Oscar Miguel Rivera-Borroto; José Manuel García de la Vega; Yovani Marrero-Ponce; Ricardo Grau (IEEE ACM Trans. Comput. Biol. Bioinform., 2016)

The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids. - Isabel Lage-Estebanez; Lourdes del Olmo; Rafael López; José Manuel García de la Vega (J. Comput. Chem., 2017)

Efficient Evaluation of Molecular Electrostatic Potential in Large Systems. - Rafael López; Frank Martinez; Ignacio Ema; José Manuel García de la Vega; Guillermo Ramírez (Comput., 2019)

Undersampling: case studies of flaviviral inhibitory activities. - Stephen J. Barigye; José Manuel García de la Vega; Juan A. Castillo-Garit (J. Comput. Aided Mol. Des., 2019)

Computational approaches to amino acid side-chain conformation using combined NMR theoretical and experimental results: leucine-67 in Desulfovibrio vulgaris flavodoxin. - Jesús San Fabián; Salama Omar; José Manuel García de la Vega (Briefings Bioinform., 2021)

Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation. - Jesús San Fabián; Ignacio Ema; Salama Omar; José Manuel García de la Vega (J. Chem. Inf. Model., 2021)

Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer. - Ignacio Ema; Guillermo Ramírez; Rafael López; José Manuel García de la Vega (Comput., 2022)