1. A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite. Issue 32 (2nd August 2018) Authors: Maul, Jefferson; dos Santos, Iêda Maria Garcia; Sambrano, Julio Ricardo; Casassa, Silvia; Erba, Alessandro Journal: Physical chemistry chemical physics Issue: Volume 20:Issue 32(2018) Page Start: 20970 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon. Issue 5 (18th October 2012) Authors: Erba, Alessandro; Ferrabone, Matteo; Orlando, Roberto; Dovesi, Roberto Journal: Journal of computational chemistry Issue: Volume 34:Issue 5(2013) Page Start: 346 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations. (15th April 2013) Authors: Madsen, Anders Østergaard; Civalleri, Bartolomeo; Ferrabone, Matteo; Pascale, Fabien; Erba, Alessandro Journal: Acta crystallographica Issue: Volume 69:Part 3(2013:May) Page Start: 309 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3. Issue 17 (7th May 2015) Authors: Erba, Alessandro; Maul, Jefferson; Demichelis, Raffaella; Dovesi, Roberto Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 17(2015) Page Start: 11670 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. CRYSTAL14: A program for the ab initio investigation of crystalline solids. Issue 19 (11th March 2014) Authors: 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; Hernández‐Laguna, Alfonso; Sainz‐Díaz, C... Journal: International journal of quantum chemistry Issue: Volume 114:Issue 19(2014:Oct. 05) Page Start: 1287 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Electron density analysis of large (molecular and periodic) systems: A parallel implementation. Issue 26 (31st July 2015) Authors: Casassa, Silvia; Erba, Alessandro; Baima, Jacopo; Orlando, Roberto Journal: Journal of computational chemistry Issue: Volume 36:Issue 26(2015) Page Start: 1940 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Elucidating the structure and dynamics of CO ad-layers on MgO surfaces. Issue 48 (5th November 2019) Authors: Maul, Jefferson; Spoto, Giuseppe; Mino, Lorenzo; Erba, Alessandro Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 48(2019) Page Start: 26279 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. Issue 31 (21st June 2016) Authors: Salustro, Simone; Erba, Alessandro; Zicovich-Wilson, Claudio M.; Nöel, Yves; Maschio, Lorenzo; Dovesi, Roberto Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 31(2016) Page Start: 21288 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine. Issue 26 (17th March 2017) Authors: Ruggiero, Michael T.; Zeitler, J. Axel; Erba, Alessandro Journal: Chemical communications Issue: Volume 53:Issue 26(2017) Page Start: 3781 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties. Issue 24 (6th June 2018) Authors: Salustro, Simone; Pascale, Fabien; Mackrodt, William C.; Ravoux, Corentin; Erba, Alessandro; Dovesi, Roberto Journal: Physical chemistry chemical physics Issue: Volume 20:Issue 24(2018) Page Start: 16615 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗