Silvia Maria Casassa (Silvia Casassa)

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 23

Top Topics

Carbon Nanotubes

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Materials (Basel, Switzerland)

Nanomaterials (Basel, Switzerland)

The journal of physical chemistry. C, Nanomaterials and interfaces

This page only lists publications with an associated author ORCID identifier.

Publications

Eleonora Ascrizzi, Chiara Ribaldone, Silvia Maria Casassa
Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study. Materials (Basel, Switzerland) 17 (5) (2024)
Eleonora Ascrizzi, Chiara Ribaldone, Silvia Maria Casassa
Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study. Materials (Basel, Switzerland) 17 (5) (2024)
Laura Bonometti, Loredana E Daga, Riccardo Rocca, Naiara Leticia Marana, Silvia Maria Casassa, Maddalena D'amore, Kari Laasonen, Martin Petit, Fabrizio Silveri, Mauro F Sgroi, Anna Maria Ferrari, Lorenzo Maschio
Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (29) (2024)
Chiara Ribaldone, Silvia Maria Casassa
Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles. Journal of chemical theory and computation 20 (9) (2024)
Eleonora Ascrizzi, Chiara Ribaldone, Silvia Maria Casassa
Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study. Materials (Basel, Switzerland) 17 (5) (2024)
Chiara Ribaldone, Silvia Maria Casassa
Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles. Journal of chemical theory and computation (2024)
Chiara Ribaldone, Silvia Maria Casassa
Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles. Journal of chemical theory and computation 20 (9) (2024)
Chiara Ribaldone, Silvia Maria Casassa
Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles. Journal of chemical theory and computation 20 (9) (2024)
Laura Bonometti, Loredana E Daga, Riccardo Rocca, Naiara Leticia Marana, Silvia Maria Casassa, Maddalena D'amore, Kari Laasonen, Martin Petit, Fabrizio Silveri, Mauro F Sgroi, Anna Maria Ferrari, Lorenzo Maschio
Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials. The journal of physical chemistry. C, Nanomaterials and interfaces 128 (29) (2024)
Eleonora Ascrizzi, Silvia Maria Casassa, Loredana Edith Daga, Atreyi Dasmahapatra, Lorenzo Maschio, Antti J Karttunen, Stefano Boldrini, Alberto Ferrario, Carlo Fanciulli, Francesco Aversano, Marcello Baricco, Alberto Castellero
Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi 1+ x Sn (0 ≤ x ≤ 0.12) half Heusler compounds. Nanotechnology 34 (31) (2023)
Paolo Negro, Federico Cesano, Silvia Maria Casassa, Domenica Scarano
Combined DFT-D3 Computational and Experimental Studies on g-C 3 N 4 : New Insight into Structure, Optical, and Vibrational Properties. Materials (Basel, Switzerland) 16 (10) (2023)
Eleonora Ascrizzi, Silvia Maria Casassa, Loredana Edith Daga, Atreyi Dasmahapatra, Lorenzo Maschio, Antti J Karttunen, Stefano Boldrini, Alberto Ferrario, Carlo Fanciulli, Francesco Aversano, Marcello Baricco, Alberto Castellero
Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi 1+ x Sn (0 ≤ x ≤ 0.12) half Heusler compounds. Nanotechnology 34 (31) (2023)
Naiara Leticia Marana, Silvia Maria Casassa, Mauro Francesco Sgroi, Lorenzo Maschio, Fabrizio Silveri, Maddalena D'amore, Anna Maria Ferrari
Stability and Formation of the Li 3 PS 4 /Li, Li 3 PS 4 /Li 2 S, and Li 2 S/Li Interfaces: A Theoretical Study. Langmuir : the ACS journal of surfaces and colloids (2023)
Alessandro Erba, Jacques K Desmarais, Silvia Maria Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara Leticia Marana, Jean-Pierre Flament, Bernard Kirtman
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. Journal of chemical theory and computation (2022)
Naiara L Marana, Julio R Sambrano, Silvia Maria Casassa
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials. Nanomaterials (Basel, Switzerland) 12 (23) (2022)
Maddalena D'amore, Loredana Edith Daga, Riccardo Rocca, Mauro Francesco Sgroi, Naiara Leticia Marana, Silvia Maria Casassa, Lorenzo Maschio, Anna Maria Ferrari
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li 6 PS 5 Cl argyrodite superionic conductor. Physical chemistry chemical physics : PCCP 24 (37) (2022)
Alessandro Erba, Jacques K Desmarais, Silvia Maria Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara Leticia Marana, Jean-Pierre Flament, Bernard Kirtman
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. Journal of chemical theory and computation (2022)
Naiara Leticia Marana, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari, Maddalena D'amore, Silvia Maria Casassa
Computational Characterization of β-Li 3 PS 4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals. Nanomaterials (Basel, Switzerland) 12 (16) (2022)
Naiara L Marana, Julio R Sambrano, Silvia Maria Casassa
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials. Nanomaterials (Basel, Switzerland) 12 (23) (2022)
Naiara L Marana, Julio R Sambrano, Silvia Maria Casassa
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials. Nanomaterials (Basel, Switzerland) 12 (23) (2022)
Naiara Leticia Marana, Yves Noel, Julio Ricardo Sambrano, Chiara Ribaldone, Silvia Maria Casassa
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes. The journal of physical chemistry. A 125 (18) (2021)
Alessandro Cossard, Silvia Maria Casassa, Carlo Gatti, Jacques K Desmarais, Alessandro Erba
Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride. Molecules (Basel, Switzerland) 26 (14) (2021)
Alessandro Cossard, Jacques K Desmarais, Silvia Maria Casassa, Carlo Gatti, Alessandro Erba
Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals. The journal of physical chemistry letters 12 (7) (2021)