| 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 | 181 | 2020 |
| Structural and compositional factors that control the Li-ion conductivity in LiPON electrolytes V Lacivita, N Artrith, G Ceder Chemistry of Materials 30 (20), 7077-7090, 2018 | 149 | 2018 |
| Resolving the amorphous structure of lithium phosphorus oxynitride (Lipon) V Lacivita, AS Westover, A Kercher, ND Phillip, G Yang, G Veith, G Ceder, ... Journal of the American Chemical Society 140 (35), 11029-11038, 2018 | 138 | 2018 |
| Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries V Lacivita, Y Wang, SH Bo, G Ceder Journal of Materials Chemistry A 7 (14), 8144-8155, 2019 | 135 | 2019 |
| CO adsorption on anatase nanocrystals: A combined experimental and periodic DFT study L Mino, AM Ferrari, V Lacivita, G Spoto, S Bordiga, A Zecchina The Journal of Physical Chemistry C 115 (15), 7694-7700, 2011 | 101 | 2011 |
| Synthetic accessibility and stability rules of NASICONs B Ouyang, J Wang, T He, CJ Bartel, H Huo, Y Wang, V Lacivita, H Kim, ... Nature communications 12 (1), 5752, 2021 | 91 | 2021 |
| Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results R Orlando, V Lacivita, R Bast, K Ruud The Journal of chemical physics 132 (24), 2010 | 79 | 2010 |
| Pliable lithium superionic conductor for all-solid-state batteries SK Jung, H Gwon, G Yoon, LJ Miara, V Lacivita, JS Kim ACS Energy Letters 6 (5), 2006-2015, 2021 | 67 | 2021 |
| Design principles for NASICON super-ionic conductors J Wang, T He, X Yang, Z Cai, Y Wang, V Lacivita, H Kim, B Ouyang, ... Nature Communications 14 (1), 5210, 2023 | 47 | 2023 |
| Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems B Kirtman, V Lacivita, R Dovesi, H Reis The Journal of chemical physics 135 (15), 2011 | 41 | 2011 |
| Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties V Lacivita, A Erba, Y Noel, R Orlando, P D’Arco, R Dovesi The Journal of Chemical Physics 138 (21), 2013 | 38 | 2013 |
| 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 |
| Enhanced ionic conductivity and lack of paddle-wheel effect in pseudohalogen-substituted Li argyrodites Y Sun, B Ouyang, Y Wang, Y Zhang, S Sun, Z Cai, V Lacivita, Y Guo, ... Matter 5 (12), 4379-4395, 2022 | 26 | 2022 |
| Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ (2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and … V Lacivita, M Rérat, B Kirtman, M Ferrero, R Orlando, R Dovesi The Journal of chemical physics 131 (20), 2009 | 25 | 2009 |
| Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how … V Lacivita, M Rèrat, R Orlando, M Ferrero, R Dovesi The Journal of chemical physics 136 (11), 2012 | 24 | 2012 |
| Elasticity of grossular–andradite solid solution: an ab initio investigation V Lacivita, A Erba, R Dovesi, P d'Arco Physical Chemistry Chemical Physics 16 (29), 15331-15338, 2014 | 22 | 2014 |
| Hydrogrossular, Ca3Al2(SiO4)3–x(H4O4)x: An ab initio investigation of its structural and energetic properties V Lacivita, A Mahmoud, A Erba, P D’Arco, S Mustapha American Mineralogist 100 (11-12), 2637-2649, 2015 | 20 | 2015 |
| Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition A Erba, AM Navarrete-López, V Lacivita, P d'Arco, CM Zicovich-Wilson Physical Chemistry Chemical Physics 17 (4), 2660-2669, 2015 | 20 | 2015 |
| Vibrational contribution to static and dynamic (Hyper) polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method M Ferrabone, B Kirtman, V Lacivita, M Rérat, R Orlando, R Dovesi International Journal of Quantum Chemistry 112 (9), 2160-2170, 2012 | 16 | 2012 |
| Charge-clustering induced fast ion conduction in 2LiX-GaF3: A strategy for electrolyte design SV Patel, V Lacivita, H Liu, E Truong, Y Jin, E Wang, L Miara, R Kim, ... Science Advances 9 (47), eadj9930, 2023 | 13 | 2023 |
