Elastic properties of six silicate garnet end members from accurate ab initio simulations
Erba, Alessandro, Mahmoud, Agnes, Orlando, Roberto, Dovesi, Roberto
Published in Physics and chemistry of minerals (01.02.2014)
Published in Physics and chemistry of minerals (01.02.2014)
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Journal Article
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
Ruggiero, Michael T, Zeitler, J Axel, Erba, Alessandro
Published in Chemical communications (Cambridge, England) (2017)
Published in Chemical communications (Cambridge, England) (2017)
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Journal Article
Retraction: "Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories" [J. Chem. Phys. 151, 074108 (2019)]
Desmarais, Jacques K, Flament, Jean-Pierre, Erba, Alessandro
Published in The Journal of chemical physics (21.04.2021)
Published in The Journal of chemical physics (21.04.2021)
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Journal Article
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Carbonnière, Philippe, Rérat, Michel, Dovesi, Roberto
Published in Journal of chemical theory and computation (11.06.2019)
Published in Journal of chemical theory and computation (11.06.2019)
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Journal Article
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Dovesi, Roberto, Rérat, Michel, Carbonnière, Philippe
Published in Journal of chemical theory and computation (11.06.2019)
Published in Journal of chemical theory and computation (11.06.2019)
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Journal Article
Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride
Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K, Erba, Alessandro
Published in Molecules (Basel, Switzerland) (12.07.2021)
Published in Molecules (Basel, Switzerland) (12.07.2021)
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Journal Article
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation
Carteret, Cédric, De La Pierre, Marco, Dossot, Manuel, Pascale, Fabien, Erba, Alessandro, Dovesi, Roberto
Published in The Journal of chemical physics (07.01.2013)
Published in The Journal of chemical physics (07.01.2013)
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Journal Article
Thermo-Elasticity of Materials from Quasi-Harmonic Calculations
Destefanis, Maurizio, Ravoux, Corentin, Cossard, Alessandro, Erba, Alessandro
Published in Minerals (Basel) (01.01.2019)
Published in Minerals (Basel) (01.01.2019)
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Journal Article
Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation
Prencipe, Mauro, Maschio, Lorenzo, Kirtman, Bernard, Salustro, Simone, Erba, Alessandro, Dovesi, Roberto
Published in Journal of Raman spectroscopy (01.08.2014)
Published in Journal of Raman spectroscopy (01.08.2014)
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Journal Article
Elasticity of grossular-andradite solid solution: an ab initio investigation
Lacivita, Valentina, Erba, Alessandro, Dovesi, Roberto, D'Arco, Philippe
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
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Journal Article
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
Maul, Jefferson, Iêda Maria Garcia dos Santos, Sambrano, Julio Ricardo, Casassa, Silvia, Erba, Alessandro
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
Orlando, Roberto, De La Pierre, Marco, Zicovich-Wilson, Claudio M, Erba, Alessandro, Dovesi, Roberto
Published in The Journal of chemical physics (14.09.2014)
Published in The Journal of chemical physics (14.09.2014)
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Journal Article
The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
Salustro, Simone, Gentile, Francesco Silvio, Erba, Alessandro, Carbonniére, Philippe, El-Kelany, Khaled E., Dovesi, Roberto
Published in Carbon (New York) (01.06.2018)
Published in Carbon (New York) (01.06.2018)
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Journal Article