Combined DFT-D3 Computational and Experimental Studies on g-C(3)N(4): New Insight into Structure, Optical, and Vibrational Properties

por Negro, Paolo, Cesano, Federico, Casassa, Silvia, Scarano, Domenica
Publicado 2023

Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials

por Marana, Naiara L., Sambrano, Julio R., Casassa, Silvia
Publicado 2022

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

por Cossard, Alessandro, Desmarais, Jacques K., Casassa, Silvia, Gatti, Carlo, Erba, Alessandro
Publicado 2021

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

por Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K., Erba, Alessandro
Publicado 2021

Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

por Marana, Naiara Leticia, Noel, Yves, Sambrano, Julio Ricardo, Ribaldone, Chiara, Casassa, Silvia
Publicado 2021

Computational Characterization of β-Li(3)PS(4) Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

por Marana, Naiara Leticia, Sgroi, Mauro Francesco, Maschio, Lorenzo, Ferrari, Anna Maria, D’Amore, Maddalena, Casassa, Silvia
Publicado 2022

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