Publikationen von Giovanni Bistoni

Altun, A.; Saitow, M.; Neese, F.; Bistoni, G.: Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 15 (3), S. 1616 - 1632 (2019)

Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S.: Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 141 (7), S. 2814 - 2824 (2019)

Altun, A.; Neese, F.; Bistoni, G.: Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 15 (1), S. 215 - 228 (2019)

Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M.: London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes. Chemistry – A European Journal 24 (71), S. 18922 - 18932 (2018)

Gatzenmeier, T.; Turberg, M.; Yepes, D.; Xie, Y.; Neese, F.; Bistoni, G.; List, B.: Scalable and Highly Diastereo- and Enantioselective Catalytic Diels−Alder Reaction of α,β - Unsaturated Methyl Esters. Journal of the American Chemical Society 140 (40), S. 12671 - 12676 (2018)

Bistoni, G.; Polyak, I.; Sparta, M.; Thiel, W.; Neese, F.: Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation 14 (7), S. 3524 - 3531 (2018)

Altun, A.; Neese, F.; Bistoni, G.: Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 14, S. 919 - 929 (2018)

Lu, Q.; Neese, F.; Bistoni, G.: Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 57 (17), S. 4760 - 4764 (2018)

Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F. et al.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Kröger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A.: The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics 148 (1), 014301 (2018)

Auer, A. A.; Bistoni, G.; Kitschke, P.; Mehring, M.; Ebert, T.; Spange, S.: Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process. ChemPlusChem 82 (12), S. 1396 - 1407 (2017)

Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; Auer, A. A.; Neese, F.: Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. Journal of Chemical Theory and Computation 13 (7), S. 3220 - 3227 (2017)

Gaggioli, C. A.; Bistoni, G.; Ciancaleoni, G.; Tarantelli, F.; Belpassi, L.; Belanzoni, P.: Modulating the Bonding Properties of N‐Heterocyclic Carbenes (NHCs): A Systematic Charge‐Displacement Analysis. Chemistry – A European Journal 23 (31), S. 7558 - 7569 (2017)

Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L.: Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. Physical Chemistry Chemical Physics 19 (14), S. 9374 - 9391 (2017)

Marchione, D.; Izquierdo, M. A.; Bistoni, G.; Havenith, R. W. A.; Macchioni, A.; Zuccaccia, D.; Tarantelli, F.; Belpassi, L.: ¹³C NMR Spectroscopy of N‐Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes. Chemistry – A European Journal 23 (11), S. 2722 - 2728 (2017)

Bistoni, G.; Auer, A. A.; Neese, F.: Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry – A European Journal 23 (4), S. 865 - 873 (2017)

Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F.: Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 12 (10), S. 4778 - 4792 (2016)

Bistoni, G.; Belanzoni, P.; Belpassi, L.; Tarantelli, F.: π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis. The Journal of Physical Chemistry A 120 (27), S. 5239 - 5247 (2016)

Gaggioli, C. A.; Ciancaleoni, G.; Zuccaccia, D.; Bistoni, G.; Belpassi, L.; Tarantelli, F.; Belanzoni, P.: Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect. Organometallics 35 (13), S. 2275 - 2285 (2016)

Bistoni, G.; Belpassi, L.; Tarantelli, F.: Advances in Charge Displacement Analysis. Journal of Chemical Theory and Computation 12 (3), S. 1236 - 1244 (2016)

Bistoni, G.; Rampino, S.; Scafuri, N.; Ciancaleoni, G.; Zuccaccia, D.; Belpassi, L.; Tarantelli, F.: How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes. Chemical Science 7 (2), S. 1174 - 1184 (2016)