Publications

Journal Article (7)

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.; 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.
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.

Book Chapter (1)

2019
Book Chapter
Auer, A. A.; Bistoni, G. Theory of the TP-Computational Studies on the Mechanism of the Proton-Catalyzed and Thermally Induced TP, Part of Chapter 3: Structure and Theory. In Twin Polymerization: New Strategy for Hybrid Materials Synthesis; Spange, S., Mehring, M., Eds.; Spange, S., Mehring, M., Series Eds.; Walter de Gruyter GmbH: Berlin/Boston, 2019; pp 116–135.
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