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Physical Chemistry Chemical Physics : PCCP
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April 14, 2015
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3
Alessandro Erba, Jefferson Maul, Raffaella Demichelis, et al.
The Journal of Chemical Physics
|
April 24, 2023
Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians
Jacques K Desmarais, Alessandro De Frenza, Alessandro Erba
The Journal of Chemical Physics
|
April 23, 2021
Retraction: "Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories" [J. Chem. Phys. 151, 074108 (2019)]
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Physical Chemistry Letters
|
September 15, 2025
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations
Davide Mitoli, Alessandro Erba, Vincenzo Barone, et al.
Chemical Communications (Cambridge, England)
|
March 18, 2017
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
Michael T Ruggiero, J Axel Zeitler, Alessandro Erba
Journal of Computational Chemistry
|
August 1, 2015
Electron density analysis of large (molecular and periodic) systems: A parallel implementation
Silvia Casassa, Alessandro Erba, Jacopo Baima, et al.
The Journal of Chemical Physics
|
August 24, 2019
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Physical Chemistry Letters
|
June 13, 2019
Fundamental Role of Fock Exchange in Relativistic Density Functional Theory
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
Physical Chemistry Chemical Physics : PCCP
|
June 20, 2014
Elasticity of grossular-andradite solid solution: an ab initio investigation
Valentina Lacivita, Alessandro Erba, Roberto Dovesi, et al.
Journal of Computational Chemistry
|
January 27, 2024
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs <math> </math> UO <math> </math> Cl <math> </math> and UCl <math> </math> crystals
Filippo Bodo, Alessandro Erba, Elfi Kraka, et al.
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Search research articles
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Showing results (11-20 of 58) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
April 14, 2015
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3
Alessandro Erba, Jefferson Maul, Raffaella Demichelis, et al.
The Journal of Chemical Physics
|
April 24, 2023
Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians
Jacques K Desmarais, Alessandro De Frenza, Alessandro Erba
The Journal of Chemical Physics
|
April 23, 2021
Retraction: "Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories" [J. Chem. Phys. 151, 074108 (2019)]
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Physical Chemistry Letters
|
September 15, 2025
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations
Davide Mitoli, Alessandro Erba, Vincenzo Barone, et al.
Chemical Communications (Cambridge, England)
|
March 18, 2017
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
Michael T Ruggiero, J Axel Zeitler, Alessandro Erba
Journal of Computational Chemistry
|
August 1, 2015
Electron density analysis of large (molecular and periodic) systems: A parallel implementation
Silvia Casassa, Alessandro Erba, Jacopo Baima, et al.
The Journal of Chemical Physics
|
August 24, 2019
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Physical Chemistry Letters
|
June 13, 2019
Fundamental Role of Fock Exchange in Relativistic Density Functional Theory
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
Physical Chemistry Chemical Physics : PCCP
|
June 20, 2014
Elasticity of grossular-andradite solid solution: an ab initio investigation
Valentina Lacivita, Alessandro Erba, Roberto Dovesi, et al.
Journal of Computational Chemistry
|
January 27, 2024
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs <math> </math> UO <math> </math> Cl <math> </math> and UCl <math> </math> crystals
Filippo Bodo, Alessandro Erba, Elfi Kraka, et al.
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of 6