Publikationen von Giovanni Bistoni

Zeitschriftenartikel (57)

2020
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
2019
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
2018
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
Lu, Q.; Neese, F.; Bistoni, G.: Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 57 (17), S. 4760 - 4764 (2018)
Zeitschriftenartikel
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)
2017
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
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