Publikationen von Giovanni Bistoni

Riu, M.-L. Y.; Bistoni, G.; Cummins, C. C.: Understanding the Nature and Properties of Hydrogen–Hydrogen Bonds: The Stability of a Bulky Phosphatetrahedrane as a Case Study. The Journal of Physical Chemistry A 125 (28), S. 6151 - 6157 (2021)

Ghosh, S.; Neese, F.; Izsák, R.; Bistoni, G.: Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation 17 (6), S. 3348 - 3359 (2021)

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 143 (15), S. 5666 - 5673 (2021)

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 12 (8), S. 2916 - 2924 (2021)

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 42 (5), S. 293 - 302 (2021)

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 121 (3), e26339 (2021)

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 142 (43), S. 18541 - 18553 (2020)

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 16 (10), S. 6142 - 6149 (2020)

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 59 (30), S. 12347 - 12351 (2020)

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G. et al.; 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 152 (16), 164303 (2020)

Bistoni, G.: Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions. Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (3), e1442 (2020)

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 (13), S. 1177 - 1183 (2020)

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 142 (7), S. 3613 - 3625 (2020)

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 142 (4), S. 1864 - 1870 (2020)

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 142 (3), S. 1457 - 1464 (2020)

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 16 (1), S. 564 - 575 (2020)

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 15 (11), S. 5894 - 5907 (2019)

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 10 (17), S. 4822 - 4828 (2019)

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 123 (24), S. 5081 - 5090 (2019)

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 21 (22), S. 11569 - 11577 (2019)