Lu, Q.; Neese, F.; Bistoni, G. London Dispersion Effects in the Coordination and Activation of Alkanes in σ-Complexes: a Local Energy Decomposition Study. Physical Chemistry Chemical Physics 2019, 21, 11569–11577.

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 2019, 15, 1616–1632.

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 2019, 141, 2814–2824.

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 2019, 15, 215–228.

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 2018, 24, 18922–18932.

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 2018, 140, 12671–12676.

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 2018, 14, 3524–3531.

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 2018, 14, 919–929.

Lu, Q.; Neese, F.; Bistoni, G. Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 2018, 57, 4760–4764.

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.; 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 2018, 148, 014301.

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 2017, 82, 1396–1407.

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 2017, 13, 3220–3227.

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 2017, 23, 7558–7569.

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 2017, 19, 9374–9391.

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 2017, 23, 2722–2728.

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 2017, 23, 865–873.

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 2016, 12, 4778–4792.

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

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 2016, 35, 2275–2285.

Bistoni, G.; Belpassi, L.; Tarantelli, F. Advances in Charge Displacement Analysis. Journal of Chemical Theory and Computation 2016, 12, 1236–1244.