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

por Cutini, Michele, Civalleri, Bartolomeo, Ugliengo, Piero
Publicado 2019

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations

por Daga, Loredana Edith, Civalleri, Bartolomeo, Maschio, Lorenzo
Publicado 2020

Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range

por Sidorczuk, Dominik, Kozanecki, Marcin, Civalleri, Bartolomeo, Pernal, Katarzyna, Prywer, Jolanta
Publicado 2020

Defect Engineering in Metal–Organic Framework Nanocrystals: Implications for Mechanical Properties and Performance

por Möslein, Annika F., Donà, Lorenzo, Civalleri, Bartolomeo, Tan, Jin-Chong
Publicado 2022

Structure–Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study

por Mula, Srinidhi, Donà, Lorenzo, Civalleri, Bartolomeo, van der Veen, Monique A.
Publicado 2022

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

por Bruzzese, Paolo Cleto, Salvadori, Enrico, Jäger, Stefan, Hartmann, Martin, Civalleri, Bartolomeo, Pöppl, Andreas, Chiesa, Mario
Publicado 2021

The Structure of Monomeric Hydroxo-Cu(II) Species in Cu-CHA. A Quantitative Assessment

por Bruzzese, Paolo Cleto, Salvadori, Enrico, Civalleri, Bartolomeo, Jäger, Stefan, Hartmann, Martin, Pöppl, Andreas, Chiesa, Mario
Publicado 2022

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO(2) Nanoparticles

por Ougaard Dohn, Asmus, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens Jørgen, Civalleri, Bartolomeo, Di Valentin, Cristiana
Publicado 2018

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

por Erba, Alessandro, Desmarais, Jacques K., Casassa, Silvia, Civalleri, Bartolomeo, Donà, Lorenzo, Bush, Ian J., Searle, Barry, Maschio, Lorenzo, Edith-Daga, Loredana, Cossard, Alessandro, Ribaldone, Chiara, Ascrizzi, Eleonora, Marana, Naiara L., Flament, Jean-Pierre, Kirtman, Bernard
Publicado 2022