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Alessandro Erba
Alessandro Erba
Associate Professor, Theoretical Chemistry Group, Department of Chemistry, University of Torino
Verified email at unito.it - Homepage
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Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando, CM Zicovich‐Wilson, B Civalleri, L Maschio, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (4), e1360, 2018
1766*2018
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ...
International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014
14912014
CRYSTAL14 user’s manual
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino 265, 2014
11282014
Large-scale condensed matter DFT simulations: performance and capabilities of the CRYSTAL code
A Erba, J Baima, I Bush, R Orlando, R Dovesi
Journal of chemical theory and computation 13 (10), 5019-5027, 2017
1732017
C ryscor: a program for the post-Hartree–Fock treatment of periodic systems
C Pisani, M Schütz, S Casassa, D Usvyat, L Maschio, M Lorenz, A Erba
Physical Chemistry Chemical Physics 14 (21), 7615-7628, 2012
1672012
University of Torino
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Torino (Italy), 2009
1602009
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
C Carteret, M De La Pierre, M Dossot, F Pascale, A Erba, R Dovesi
The Journal of chemical physics 138 (1), 2013
1232013
Elastic properties of six silicate garnet end members from accurate ab initio simulations
A Erba, A Mahmoud, R Orlando, R Dovesi
Physics and Chemistry of Minerals 41, 151-160, 2014
1212014
Piezoelectricity of SrTiO: An ab initio description
A Erba, KE El-Kelany, M Ferrero, I Baraille, M Rérat
Physical Review B—Condensed Matter and Materials Physics 88 (3), 035102, 2013
1112013
CRYSTAL23: A program for computational solid state physics and chemistry
A Erba, JK Desmarais, S Casassa, B Civalleri, L Donà, IJ Bush, B Searle, ...
Journal of Chemical Theory and Computation 19 (20), 6891-6932, 2022
1072022
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni
JC Tan, B Civalleri, A Erba, E Albanese
CrystEngComm 17 (2), 375-382, 2015
1032015
On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime
A Erba, M Shahrokhi, R Moradian, R Dovesi
The Journal of chemical physics 142 (4), 2015
962015
On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques
A Erba
The Journal of Chemical Physics 141 (12), 2014
872014
High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets
A Erba, A Mahmoud, D Belmonte, R Dovesi
The Journal of chemical physics 140 (12), 2014
872014
Beryllium oxide nanotubes and their connection to the flat monolayer
J Baima, A Erba, M Rérat, R Orlando, R Dovesi
The Journal of Physical Chemistry C 117 (24), 12864-12872, 2013
842013
Low-temperature phase of BaTiO: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations
A Mahmoud, A Erba, KE El-Kelany, M Rérat, R Orlando
Physical Review B 89 (4), 045103, 2014
792014
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon
A Erba, M Ferrabone, R Orlando, R Dovesi
Journal of computational chemistry 34 (5), 346-354, 2013
792013
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
A Erba, J Maul, B Civalleri
Chemical Communications 52 (9), 1820-1823, 2016
772016
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
MT Ruggiero, JA Zeitler, A Erba
Chemical communications 53 (26), 3781-3784, 2017
752017
Photoelasticity of crystals from theoretical simulations
A Erba, R Dovesi
Physical Review B—Condensed Matter and Materials Physics 88 (4), 045121, 2013
692013
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