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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Year
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
11802014
CRYSTAL17
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Gruppo di Chimica Teorica, Dipartimento di Chimica, 2017
6822017
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
386*2018
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
1372012
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), 014201, 2013
872013
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 (2), 151-160, 2014
832014
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
792017
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
742015
Piezoelectricity of SrTiO: An ab initio description
A Erba, KE El-Kelany, M Ferrero, I Baraille, M Rérat
Physical Review B 88 (3), 035102, 2013
712013
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
582013
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
AØ Madsen, B Civalleri, M Ferrabone, F Pascale, A Erba
Acta Crystallographica Section A: Foundations of Crystallography 69 (3), 309-321, 2013
532013
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), 044114, 2015
522015
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), 124115, 2014
502014
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
502014
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
502013
MP2 versus density-functional theory study of the Compton profiles of crystalline urea
A Erba, C Pisani, S Casassa, L Maschio, M Schütz, D Usvyat
Physical Review B 81 (16), 165108, 2010
452010
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
442016
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), 124703, 2014
432014
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations
A Erba, M Ferrabone, J Baima, R Orlando, M Rérat, R Dovesi
The Journal of chemical physics 138 (5), 054906, 2013
432013
Periodic density functional theory and local-MP2 study of the librational modes of Ice XI
A Erba, S Casassa, R Dovesi, L Maschio, C Pisani
The Journal of chemical physics 130 (7), 074505, 2009
412009
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Articles 1–20