Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. - Patrizia Calaminici; Karl Jug; Andreas M. Köster; Cécile Arbez-Gindre; Constantinos G. Screttas (J. Comput. Chem., 2002)

Parallelization of the deMon2k code. - Gerald Geudtner; Florian Janetzko; Andreas M. Köster; Alberto Vela; Patrizia Calaminici (J. Comput. Chem., 2006)

Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential. - Patrizia Calaminici; Victor Daniel Dominguez-Soria; Gerald Geudtner; Andreas M. Köster (J. Comput. Methods Sci. Eng., 2007)

The challenge of alkali metal clusters from the atomic to the nanoscale. Structure, properties and reactivity. - George Maroulis; Patrizia Calaminici (J. Comput. Methods Sci. Eng., 2007)

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

GAMaterial - A genetic-algorithm software for material design and discovery. - Maicon Pierre Lourenço; Jirí Hostas; Lizandra Barrios Herrera; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2023)

Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x = 1, 2, 3). - Lizandra Barrios Herrera; Maicon Pierre Lourenço; Jirí Hostas; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2024)

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

Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping. - Eduardo Adonay Ortiz-Vázquez; Fernando Montejo-Alvaro; Heriberto Cruz-Martínez; 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)