Cartesian constraints in QM/MM optimizations. - Luis López-Sosa; Patrizia Calaminici; Andreas M. Köster (J. Comput. Chem., 2023)

Cycloaddition reactions via "on water" protocol reactions: A density functional theory study. - Luis López-Sosa; Patrizia Calaminici (J. Comput. Chem., 2024)

Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study. - Heriberto Cruz-Martínez; Hugo Rojas-Chávez; L. Santiago-Silva; Luis López-Sosa; Patrizia Calaminici (J. Comput. Chem., 2025)

Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following. - Jorge Alberto Sanchez Alvarez; Luis López-Sosa; Andreas M. Köster; Patrizia Calaminici (J. Chem. Inf. Model., 2025)