| Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ... Journal of Chemical Theory and Computation, 2016 | 93 | 2016 |
| 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 | 78 | 2016 |
| The chemical bond in gold (I) complexes with N-heterocyclic carbenes D Marchione, L Belpassi, G Bistoni, A Macchioni, F Tarantelli, ... Organometallics 33 (16), 4200-4208, 2014 | 69 | 2014 |
| 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 | 58 | 2014 |
| Disentanglement of donation and back‐donation effects on experimental observables: A case study of gold–ethyne complexes G Bistoni, L Belpassi, F Tarantelli Angewandte Chemie International Edition 52 (44), 11599-11602, 2013 | 53 | 2013 |
| Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study G Bistoni, AA Alexander, F Neese Chemistry-A European Journal, 2016 | 51 | 2016 |
| NHC-gold-alkyne complexes: Influence of the carbene backbone on the ion pair structure G Ciancaleoni, L Biasiolo, G Bistoni, A Macchioni, F Tarantelli, ... Organometallics 32 (15), 4444-4447, 2013 | 47 | 2013 |
| Selectively Measuring π Back‐Donation in Gold (I) Complexes by NMR Spectroscopy G Ciancaleoni, L Biasiolo, G Bistoni, A Macchioni, F Tarantelli, ... Chemistry–A European Journal 21 (6), 2467-2473, 2015 | 46 | 2015 |
| Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry G Bistoni, S Rampino, F Tarantelli, L Belpassi The Journal of Chemical Physics 142 (8), 084112, 2015 | 45 | 2015 |
| Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers F Neese, M Atanasov, G Bistoni, D Maganas, S Ye Journal of the American Chemical Society 141 (7), 2814-2824, 2019 | 36 | 2019 |
| π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis G Bistoni, P Belanzoni, L Belpassi, F Tarantelli The Journal of Physical Chemistry A, 2016 | 33 | 2016 |
| Formation of agostic structures driven by London dispersion Q Lu, F Neese, G Bistoni Angewandte Chemie International Edition 57 (17), 4760-4764, 2018 | 28 | 2018 |
| Modulating the bonding properties of N‐heterocyclic carbenes (NHCs): a systematic charge‐displacement analysis P Belanzoni, CA Gaggioli, G Bistoni, G Ciancaleoni, F Tarantelli, ... Chemistry-A European Journal, 2017 | 28 | 2017 |
| ¹³C NMR of N‐heterocyclic Carbenes can selectively probe σ donation in Gold (I) complexes D Marchione, M Izquierdo, G Bistoni, RWA Havenith, D Zuccaccia, ... Chemistry-A European Journal, 2017 | 28 | 2017 |
| Effect of electron correlation on intermolecular interactions: A pair natural orbitals coupled cluster based local energy decomposition study A Altun, F Neese, G Bistoni Journal of chemical theory and computation 15 (1), 215-228, 2018 | 26 | 2018 |
| Quantitative assessment of the carbocation/carbene character of the gold–carbene bond KM Azzopardi, G Bistoni, G Ciancaleoni, F Tarantelli, D Zuccaccia, ... Dalton Transactions 44 (31), 13999-14007, 2015 | 26 | 2015 |
| Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation Y Minenkov, G Bistoni, C Riplinger, AA Auer, F Neese, L Cavallo Physical Chemistry Chemical Physics 19 (14), 9374-9391, 2017 | 25 | 2017 |
| Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold (I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect PB Carlo Alberto Gaggioli, Gianluca Ciancaleoni, Daniele Zuccaccia, Giovanni ... Organometallics, 2016 | 25 | 2016 |
| Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes G Bistoni, L Belpassi, F Tarantelli, F Pirani, D Cappelletti The Journal of Physical Chemistry A 115 (51), 14657-14666, 2011 | 23 | 2011 |
| The furan microsolvation blind challenge for quantum chemical methods: First steps HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ... The Journal of Chemical Physics 148 (1), 014301, 2018 | 22 | 2018 |
Frank NeeseMax Planck Institute für KohlenforschungVerified email at kofo.mpg.de
