| 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 | 77 | 2016 |
| Black and green pigments based on chromium–cobalt spinels SA Eliziário, JM de Andrade, SJG Lima, CA Paskocimas, LEB Soledade, ... Materials Chemistry and Physics 129 (1-2), 619-624, 2011 | 72 | 2011 |
| Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al 2 O 3 A Erba, J Maul, R Demichelis, R Dovesi Physical Chemistry Chemical Physics 17 (17), 11670-11677, 2015 | 61 | 2015 |
| Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite A Erba, J Maul, M De La Pierre, R Dovesi The Journal of Chemical Physics 142 (20), 204502, 2015 | 46 | 2015 |
| TiO2 synthesized by microwave assisted solvothermal method: Experimental and theoretical evaluation KF Moura, J Maul, AR Albuquerque, GP Casali, E Longo, D Keyson, ... Journal of Solid State Chemistry 210 (1), 171-177, 2014 | 45 | 2014 |
| Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface A Erba, J Maul, M Ferrabone, P Carbonnière, M Rérat, R Dovesi Journal of chemical theory and computation 15 (6), 3755-3765, 2019 | 44 | 2019 |
| Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy W Zhang, J Maul, D Vulpe, PZ Moghadam, D Fairen-Jimenez, ... The Journal of Physical Chemistry C 122 (48), 27442-27450, 2018 | 41 | 2018 |
| Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods A Erba, J Maul, M Ferrabone, R Dovesi, M Rérat, P Carbonnière Journal of chemical theory and computation 15 (6), 3766-3777, 2019 | 40 | 2019 |
| Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride A Erba, J Maul, M Itou, R Dovesi, Y Sakurai Physical Review Letters 115 (11), 117402, 2015 | 34 | 2015 |
| In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite J Maul, A Erba, IMG Santos, JR Sambrano, R Dovesi The Journal of chemical physics 142 (1), 014505, 2015 | 31 | 2015 |
| Pressure-driven mechanical anisotropy and destabilization in zeolitic imidazolate frameworks J Maul, MR Ryder, MT Ruggiero, A Erba Physical Review B 99 (1), 014102, 2019 | 30 | 2019 |
| Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations J Maul, IMG Santos, JR Sambrano, A Erba Theoretical Chemistry Accounts 135 (2), 36, 2016 | 30 | 2016 |
| Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods R Dovesi, B Kirtman, L Maschio, J Maul, F Pascale, M Rérat The Journal of Physical Chemistry C 123 (13), 8336-8346, 2018 | 28 | 2018 |
| Probing the Site-Selective Doping in SrSnO3:Eu Oxides and Its Impact on the Crystal and Electronic Structures Using Synchrotron Radiation and DFT Simulations L Chantelle, AL Menezes de Oliveira, BJ Kennedy, J Maul, MRS da Silva, ... Inorganic Chemistry 59 (11), 7666-7680, 2020 | 26 | 2020 |
| Influence of the synthesis media in the properties of CuO obtained by microwave-assisted hydrothermal method J Maul, AS Brito, ALM de Oliveira, SJG Lima, M Maurera, D Keyson, ... Journal of thermal analysis and calorimetry 106 (2), 519-523, 2011 | 26 | 2011 |
| Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations AR Albuquerque, J Maul, E Longo, IMG Dos Santos, JR Sambrano The Journal of Physical Chemistry C 117 (14), 7050-7061, 2013 | 25 | 2013 |
| Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework MR Ryder, J Maul, B Civalleri, A Erba Advanced Theory and Simulations, 1900093, 2019 | 22 | 2019 |
| Thermoelasticity in organic semiconductors determined with terahertz spectroscopy and quantum quasi-harmonic simulations PA Banks, J Maul, MT Mancini, AC Whalley, A Erba, MT Ruggiero Journal of Materials Chemistry C 8 (31), 10917-10925, 2020 | 21 | 2020 |
| Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper (II) Acetylacetonate J Maul, D Ongari, SM Moosavi, B Smit, A Erba The Journal of Physical Chemistry Letters 11 (20), 8543-8548, 2020 | 14 | 2020 |
| Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties A Platonenko, FS Gentile, J Maul, F Pascale, EA Kotomin, R Dovesi Materials Today Communications 21, 100616, 2019 | 13 | 2019 |
Alessandro ErbaAssociate Professor, Theoretical Chemistry Group, Department of Chemistry, University of TorinoVerified email at unito.it
