Singha, S.; Buchsteiner, M.; Bistoni, G.; Goddard, R.; Fürstner, A. A New Ligand Design Based on London Dispersion Empowers Chiral Bismuth–Rhodium Paddlewheel Catalysts. Journal of the American Chemical Society 2021, 143, 5666–5673.

Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R. Redesigning Donor–Acceptor Stenhouse Adduct Photoswitches through a Joint Experimental and Computational Study. Chemical Science 2021, 12, 2916–2924.

Beck, M. E.; Riplinger, C.; Neese, F.; Bistoni, G. Unraveling Individual Host–Guest Interactions in Molecular Recognition from First Principles Quantum Mechanics: Insights into the Nature of Nicotinic Acetylcholine Receptor Agonist Binding. Journal of Computational Chemistry 2021, 42, 293–302.

Altun, A.; Izsák, R.; Bistoni, G. Local Energy Decomposition of Coupled‐Cluster Interaction Energies: Interpretation, Benchmarks, and Comparison with Symmetry‐Adapted Perturbation Theory. International Journal of Quantum Chemistry 2021, 121, e26339.

Peil, S.; Bistoni, G.; Goddard, R.; Fürstner, A. Hydrogenative Metathesis of Enynes Via Piano-Stool Ruthenium Carbene Complexes Formed by Alkyne Gem-Hydrogenation. Journal of the American Chemical Society 2020, 142, 18541–18553.

Altun, A.; Neese, F.; Bistoni, G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2020, 16, 6142–6149.

Ghosh, S.; Das, S.; De, C. K.; Yepes, D.; Neese, F.; Bistoni, G.; Leutzsch, M.; List, B. Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene. Angewandte Chemie International Edition 2020, 59, 12347–12351.

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; 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.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M. The First Microsolvation Step for Furans: New Experiments and Benchmarking Strategies. The Journal of Chemical Physics 2020, 152, 164303.

Bistoni, G. Finding Chemical Concepts in the Hilbert Space: Coupled Cluster Analyses of Noncovalent Interactions. Wiley Interdisciplinary Reviews: Computational Molecular Science 2020, 10, e1442.

Izquierdo, M. A.; Tarantelli, F.; Broer, R.; Bistoni, G.; Belpassi, L.; Havenith, R. W. A. Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N‐Heterocyclic Carbene Complexes. European Journal of Inorganic Chemistry 2020, 2020, 1177–1183.

Yepes, D.; Neese, F.; List, B.; Bistoni, G. Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. Journal of the American Chemical Society 2020, 142, 3613–3625.

Jung, J.; Löffler, S. T.; Langmann, J.; Heinemann, F. W.; Bill, E.; Bistoni, G.; Scherer, W.; Atanasov, M.; Meyer, K.; Neese, F. Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society 2020, 142, 1864–1870.

Schulz, A.-C.; Frielingsdorf, S.; Pommerening, P.; Lauterbach, L.; Bistoni, G.; Neese, F.; Oestreich, M.; Lenz, O. Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O₂-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society 2020, 142, 1457–1464.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Unveiling the Photophysical Properties of Boron-Dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation 2020, 16, 564–575.

Altun, A.; Neese, F.; Bistoni, G. HFLD: A Non-Empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 2019, 15, 5894–5907.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters 2019, 10, 4822–4828.

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 2019, 123, 5081–5090.

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.