Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites

by Michele Cutini, Bartolomeo Civalleri, Piero Ugliengo
Published 2019-01-01

Computational study quantum-mechanical interaction of molecular hydrogen [H₂] with the ZnO₄ (1.4-benzenedicarboxylate)₃ [MOF-5]

by Fernando Javier Torres, Matteo Ferrabone, Francesco Napoli, Bartolomeo Civalleri
Published 2009-04-01

On the Use of Benchmarks for Multiple Properties

by Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin
Published 2016-04-01

The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure

by Marco Milanesio, Davide Viterbo, Bartolomeo Civalleri, Eliano Diana, Aldo Arrais, Gianluca Croce
Published 2004-02-01

17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites

by Paolo Cleto Bruzzese, Enrico Salvadori, Stefan Jäger, Martin Hartmann, Bartolomeo Civalleri, Andreas Pöppl, Mario Chiesa
Published 2021-07-01

Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies

by Onur Yildirim, Matteo Bonomo, Nadia Barbero, Cesare Atzori, Bartolomeo Civalleri, Francesca Bonino, Guido Viscardi, Claudia Barolo
Published 2020-10-01

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles

by Asmus Ougaard Dohn, Daniele Selli, Gianluca Fazio, Lorenzo Ferraro, Jens Jørgen Mortensen, Bartolomeo Civalleri, Cristiana Di Valentin
Published 2018-11-01