Publications of Giovanni Bistoni
All genres
Journal Article (57)
2020
Journal Article
Jung, J.; ; ; ; Bill, E.; Bistoni, G.; ; Atanasov, M.; ; Neese, F. Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society 2020, 142, 1864–1870.
Journal Article
Bistoni, G.; Neese, F.; ; Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O2-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society 2020, 142, 1457–1464.
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Journal Article
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.
2019
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Altun, A.; ; 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.
Journal Article
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.
Journal Article
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.
2018
Journal Article
Altun, A.; Neese, F.; Bistoni, G.; 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.
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Journal Article
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.
Journal Article
Bistoni, G.; Polyak, I.; ; 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.
Journal Article
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.
Journal Article
Lu, Q.; Neese, F.; Bistoni, G. Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 2018, 57, 4760–4764.
Journal Article
Auer, A. A.; ; ; Bistoni, G.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Neese, F.; ; ; ; The Furan Microsolvation Blind Challenge for Quantum Chemical Methods: First Steps. The Journal of Chemical Physics 2018, 148.
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Journal Article
Auer, A. A.; Bistoni, G.; ; ; ; Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process. ChemPlusChem 2017, 82, 1396–1407.
Journal Article
Bistoni, G.; Riplinger, C.; ; ; 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.
Journal Article
Bistoni, G.; ; ; ; Modulating the Bonding Properties of N‐Heterocyclic Carbenes (NHCs): A Systematic Charge‐Displacement Analysis. Chemistry – A European Journal 2017, 23, 7558–7569.
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Journal Article
Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; 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.
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