Works by Erba, Alessandro
Results: 20
Raman spectrum of NaAlSi<sub>2</sub>O<sub>6</sub> jadeite. A quantum mechanical simulation.
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- Journal of Raman Spectroscopy, 2014, v. 45, n. 8, p. 703, doi. 10.1002/jrs.4519
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- Article
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 719, doi. 10.1515/zpch-2015-0701
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- Article
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.
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- Angewandte Chemie, 2025, v. 137, n. 1, p. 1, doi. 10.1002/ange.202413883
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- Article
A fundamental connection between symmetry and spatial localization properties of basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 3/4, p. 165, doi. 10.1007/s00214-009-0619-8
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- Article
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 327, doi. 10.1007/s00214-009-0512-5
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- Article
C RYSTAL14: A program for the ab initio investigation of crystalline solids.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658
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- Article
Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3543, doi. 10.1002/qua.24184
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- Article
Lattice Dynamics: Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework (Adv. Theory Simul. 11/2019).
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- Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201970038
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- Article
Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework.
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- Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900093
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- Article
The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.
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- Angewandte Chemie International Edition, 2025, v. 64, n. 1, p. 1, doi. 10.1002/anie.202413883
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- Article
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1130, doi. 10.1002/jcc.27311
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- Article
Quantum‐mechanical condensed matter simulations with CRYSTAL.
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- WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1360
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- Article
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.
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- Journal of Computational Chemistry, 2017, v. 38, n. 5, p. 257, doi. 10.1002/jcc.24687
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- Article
Electron density analysis of large (molecular and periodic) systems: A parallel implementation.
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- Journal of Computational Chemistry, 2015, v. 36, n. 26, p. 1940, doi. 10.1002/jcc.24033
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- Article
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.
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- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 346, doi. 10.1002/jcc.23138
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- Article
Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 822, doi. 10.1002/jcc.22907
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- Article
Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride.
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- Molecules, 2021, v. 26, n. 14, p. 4227, doi. 10.3390/molecules26144227
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- Article
Hydrogrossular, Ca<sub>3</sub>Al<sub>2</sub>(SiO<sub>4</sub>)<sub>3-x</sub>(H<sub>4</sub>O<sub>4</sub>)<sub>x</sub>: An ab initio investigation of its structural and energetic properties.
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- American Mineralogist, 2015, v. 100, n. 11/12, p. 2637, doi. 10.2138/am-2015-5334
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- Article
Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study.
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- Journal of the American Ceramic Society, 2024, v. 107, n. 7, p. 4664, doi. 10.1111/jace.19771
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- Article
Thermo-Elasticity of Materials from Quasi-Harmonic Calculations.
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- Minerals (2075-163X), 2019, v. 9, n. 1, p. 16, doi. 10.3390/min9010016
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- Article