Patrizia Calaminici

11 papers Journal 11

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following. J. Chem. Inf. Model. Jorge Alberto Sanchez Alvarez, Luis López-Sosa, Andreas M. Köster, Patrizia Calaminici
2025	J	`jnl`	Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study. J. Comput. Chem. Heriberto Cruz-Martínez, Hugo Rojas-Chávez, L. Santiago-Silva, Luis López-Sosa, Patrizia Calaminici
2024	J	`jnl`	Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce J. Comput. Chem. Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jirí Hostas, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2024	J	`jnl`	Cycloaddition reactions via " J. Comput. Chem. Luis López-Sosa, Patrizia Calaminici
2024	J	`jnl`	Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping. J. Comput. Chem. Eduardo Adonay Ortiz-Vázquez, Fernando Montejo-Alvaro, Heriberto Cruz-Martínez, Patrizia Calaminici
2023	J	`jnl`	Cartesian constraints in QM/MM optimizations. J. Comput. Chem. Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster
2023	J	`jnl`	GAMaterial - A genetic-algorithm software for material design and discovery. J. Comput. Chem. Maicon Pierre Lourenço, Jirí Hostas, Lizandra Barrios Herrera, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2007	J	`jnl`	Molecular graphs of Li J. Comput. Methods Sci. Eng. Patrizia Calaminici, Victor Daniel Dominguez-Soria, Gerald Geudtner, Andreas M. Köster
2007	J	`jnl`	The challenge of alkali metal clusters from the atomic to the nanoscale. Structure, properties and reactivity. J. Comput. Methods Sci. Eng. George Maroulis, Patrizia Calaminici
2006	J	`jnl`	Parallelization of the deMon2k code. J. Comput. Chem. Gerald Geudtner, Florian Janetzko, Andreas M. Köster, Alberto Vela, Patrizia Calaminici
2002	J	`jnl`	Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. J. Comput. Chem. Patrizia Calaminici, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas