| How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes G Bistoni, S Rampino, N Scafuri, G Ciancaleoni, D Zuccaccia, L Belpassi, ... Chemical science 7 (2), 1174-1184, 2016 | 185 | 2016 |
| When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0/+ G Ciancaleoni, N Scafuri, G Bistoni, A Macchioni, F Tarantelli, ... Inorganic Chemistry 53 (18), 9907-9916, 2014 | 92 | 2014 |
| Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high-performance computers AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... Interface focus 11 (6), 20210018, 2021 | 39 | 2021 |
| Enhanced molecular dynamics method to efficiently increase the discrimination capability of computational protein–protein docking N Scafuri, MA Soler, A Spitaleri, W Rocchia Journal of Chemical Theory and Computation 17 (11), 7271-7280, 2021 | 10 | 2021 |
| Ligand electronic influence in Pd-catalysed CC coupling processes. N Scafuri Montpellier, Ecole nationale supérieure de chimie, 2016 | | 2016 |
| Carbon Dioxide Adsorption on Monoclinic Zirconia: DFT Calculations Reveal Surface Species Characterizable by Vibrational Analysis. N Scafuri, YM Bleu, D Berthomieu, H Petitjean | | |
Gianluca CiancaleoniUniversità di Pisa在 unipi.it 的电子邮件经过验证
