Works matching AU Erba, Alessandro

Results: 20

Lattice Dynamics: Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework (Adv. Theory Simul. 11/2019).

Published in:

Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201970038

By:

Ryder, Matthew R.;
Maul, Jefferson;
Civalleri, Bartolomeo;
Erba, Alessandro

Publication type:

Article

Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework.

Published in:

Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900093

By:

Ryder, Matthew R.;
Maul, Jefferson;
Civalleri, Bartolomeo;
Erba, Alessandro

Publication type:

Article

Quantum‐mechanical condensed matter simulations with CRYSTAL.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1360

By:

Dovesi, Roberto;
Erba, Alessandro;
Orlando, Roberto;
Zicovich‐Wilson, Claudio M.;
Civalleri, Bartolomeo;
Maschio, Lorenzo;
Rérat, Michel;
Casassa, Silvia;
Baima, Jacopo;
Salustro, Simone;
Kirtman, Bernard

Publication type:

Article

The Electron‐Density Distribution of UCl4 and Its Topology from X‐ray Diffraction.

Published in:

Angewandte Chemie, 2025, v. 137, n. 1, p. 1, doi. 10.1002/ange.202413883

By:

Cossard, Alessandro;
Gianopoulos, Christopher G.;
Desmarais, Jacques K.;
Casassa, Silvia;
Gatti, Carlo;
Erba, Alessandro;
Pinkerton, A. Alan

Publication type:

Article

Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 346, doi. 10.1002/jcc.23138

By:

Erba, Alessandro;
Ferrabone, Matteo;
Orlando, Roberto;
Dovesi, Roberto

Publication type:

Article

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 822, doi. 10.1002/jcc.22907

By:

Erba, Alessandro;
Pisani, Cesare

Publication type:

Article

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method.

Published in:

Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 719, doi. 10.1515/zpch-2015-0701

By:

Baima, Jacopo;
Erba, Alessandro;
Maschio, Lorenzo;
Dovesi, Roberto;
Zicovich-Wilson, Claudio M.;
Kirtman, Bernard

Publication type:

Article

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1130, doi. 10.1002/jcc.27311

By:

Bodo, Filippo;
Erba, Alessandro;
Kraka, Elfi;
Moura, Renaldo T.

Publication type:

Article

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 5, p. 257, doi. 10.1002/jcc.24687

By:

Erba, Alessandro;
Caglioti, Dominique;
Zicovich‐Wilson, Claudio Marcelo;
Dovesi, Roberto

Publication type:

Article

Electron density analysis of large (molecular and periodic) systems: A parallel implementation.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 26, p. 1940, doi. 10.1002/jcc.24033

By:

Casassa, Silvia;
Erba, Alessandro;
Baima, Jacopo;
Orlando, Roberto

Publication type:

Article

Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study.

Published in:

Journal of the American Ceramic Society, 2024, v. 107, n. 7, p. 4664, doi. 10.1111/jace.19771

By:

Maul, Jefferson;
Mitoli, Davide;
Erba, Alessandro;
Dutra, Ricardo P. S.

Publication type:

Article

Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation.

Published in:

Journal of Raman Spectroscopy, 2014, v. 45, n. 8, p. 703, doi. 10.1002/jrs.4519

By:

Prencipe, Mauro;
Maschio, Lorenzo;
Kirtman, Bernard;
Salustro, Simone;
Erba, Alessandro;
Dovesi, Roberto

Publication type:

Article

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations.

Published in:

Minerals (2075-163X), 2019, v. 9, n. 1, p. 16, doi. 10.3390/min9010016

By:

Destefanis, Maurizio;
Ravoux, Corentin;
Cossard, Alessandro;
Erba, Alessandro

Publication type:

Article

A fundamental connection between symmetry and spatial localization properties of basis sets.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 3/4, p. 165, doi. 10.1007/s00214-009-0619-8

By:

Zicovich-Wilson, Claudio M.;
Erba, Alessandro

Publication type:

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.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 327, doi. 10.1007/s00214-009-0512-5

By:

Pisani, Cesare;
Maschio, Lorenzo;
Casassa, Silvia;
Halo, Migen;
Erba, Alessandro

Publication type:

Article

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

Published in:

Molecules, 2021, v. 26, n. 14, p. 4227, doi. 10.3390/molecules26144227

By:

Cossard, Alessandro;
Casassa, Silvia;
Gatti, Carlo;
Desmarais, Jacques K.;
Erba, Alessandro

Publication type:

Article

Hydrogrossular, Ca3Al2(SiO4)3-x(H4O4)x: An ab initio investigation of its structural and energetic properties.

Published in:

American Mineralogist, 2015, v. 100, n. 11/12, p. 2637, doi. 10.2138/am-2015-5334

By:

LACIVITA, VALENTINA;
MAHMOUD, AGNES;
ERBA, ALESSANDRO;
D'ARCO, PHILIPPE;
MUSTAPHA, SAMI

Publication type:

Article

C RYSTAL14: A program for the ab initio investigation of crystalline solids.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 19, p. 1287, doi. 10.1002/qua.24658

By:

Dovesi, Roberto;
Orlando, Roberto;
Erba, Alessandro;
Zicovich-Wilson, Claudio M.;
Civalleri, Bartolomeo;
Casassa, Silvia;
Maschio, Lorenzo;
Ferrabone, Matteo;
De La Pierre, Marco;
D'Arco, Philippe;
Noël, Yves;
Causà, Mauro;
Rérat, Michel;
Kirtman, Bernard

Publication type:

Article

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3543, doi. 10.1002/qua.24184

By:

Zicovich‐Wilson, Claudio M.;
Erba, Alessandro

Publication type:

Article

The Electron‐Density Distribution of UCl4 and Its Topology from X‐ray Diffraction.

Published in:

Angewandte Chemie International Edition, 2025, v. 64, n. 1, p. 1, doi. 10.1002/anie.202413883

By:

Cossard, Alessandro;
Gianopoulos, Christopher G.;
Desmarais, Jacques K.;
Casassa, Silvia;
Gatti, Carlo;
Erba, Alessandro;
Pinkerton, A. Alan

Publication type:

Article

Works matching AU Erba, Alessandro

Lattice Dynamics: Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework (Adv. Theory Simul. 11/2019).

Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework.

Quantum‐mechanical condensed matter simulations with CRYSTAL.

The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.

Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations.

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method.

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals.

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.

Electron density analysis of large (molecular and periodic) systems: A parallel implementation.

Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study.

Raman spectrum of NaAlSi<sub>2</sub>O<sub>6</sub> jadeite. A quantum mechanical simulation.

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations.

A fundamental connection between symmetry and spatial localization properties of basis sets.

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.

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

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.

C RYSTAL14: A program for the ab initio investigation of crystalline solids.

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems.

The Electron‐Density Distribution of UCl<sub>4</sub> and Its Topology from X‐ray Diffraction.