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
1805 * 2018 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
175 2017 The CRYSTAL code, 1976–2020 and beyond, a long story R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ...
The Journal of chemical physics 152 (20), 2020
173 2020 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
84 2013 Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in M Hellgren, J Baima, R Bianco, M Calandra, F Mauri, L Wirtz
Physical review letters 119 (17), 176401, 2017
83 2017 Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles B Pamuk, J Baima, F Mauri, M Calandra
Physical Review B 95 (7), 075422, 2017
82 2017 Flat electronic bands in long sequences of rhombohedral-stacked graphene H Henck, J Avila, Z Ben Aziza, D Pierucci, J Baima, B Pamuk, J Chaste, ...
Physical Review B 97 (24), 245421, 2018
70 2018 Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W AM Goryaeva, J Dérès, C Lapointe, P Grigorev, TD Swinburne, ...
Physical Review Materials 5 (10), 103803, 2021
58 2021 Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations J Baima, M Ferrabone, R Orlando, A Erba, R Dovesi
Physics and Chemistry of Minerals 43 (2), 137-149, 2016
56 2016 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), 2013
56 2013 Electron density analysis of large (molecular and periodic) systems: A parallel implementation S Casassa, A Erba, J Baima, R Orlando
Journal of Computational Chemistry 36 (26), 1940-1946, 2015
47 2015 Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene PhasesM De La Pierre, P Karamanis, J Baima, R Orlando, C Pouchan, R Dovesi
The Journal of Physical Chemistry C 117 (5), 2222-2229, 2013
41 2013 Softening the ultra-stiff: Controlled variation of Young’s modulus in single-crystal diamond by ion implantation A Battiato, M Lorusso, E Bernardi, F Picollo, F Bosia, D Ugues, A Zelferino, ...
Acta Materialia 116, 95-103, 2016
38 2016 The electronic states of the neutral vacancy in diamond: a quantum mechanical approach A Zelferino, S Salustro, J Baima, V Lacivita, R Orlando, R Dovesi
Theoretical Chemistry Accounts 135, 1-11, 2016
32 2016 Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations J Baima, A Zelferino, P Olivero, A Erba, R Dovesi
Physical Chemistry Chemical Physics 18 (3), 1961-1968, 2016
31 2016 Gate-tunable magnetism and giant magnetoresistance in suspended rhombohedral-stacked few-layer graphene Y Lee, S Che, J Velasco Jr, X Gao, Y Shi, D Tran, J Baima, F Mauri, ...
Nano Letters 22 (13), 5094-5099, 2022
24 2022 Gate tunable magnetism and giant magnetoresistance in ABC-stacked few-layer graphene Y Lee, S Che, J Velasco Jr, D Tran, J Baima, F Mauri, M Calandra, ...
arXiv preprint arXiv:1911.04450, 2019
16 2019 Direct piezoelectric tensor of 3D periodic systems through a coupled perturbed Hartree–Fock/Kohn–Sham method J Baima, A Erba, L Maschio, CM Zicovich-Wilson, R Dovesi, B Kirtman
Zeitschrift für Physikalische Chemie 230 (5-7), 719-736, 2016
15 2016 Field-effect-driven half-metallic multilayer graphene J Baima, F Mauri, M Calandra
Physical Review B 98 (7), 075418, 2018
14 2018 Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H 2 and CO 2 J Baima, R Macchieraldo, C Pettinari, S Casassa
CrystEngComm 17 (2), 448-455, 2015
13 2015 
Alessandro ErbaAssociate Professor, Theoretical Chemistry Group, Department of Chemistry, University of TorinoEmail verificata su unito.it
