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Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, Frank Neese (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 12(10), pp. 4778-4792, DOI: 10.1021/acs.jctc.6b00523.
Article174 days agoChemistry and Quantum Mechanics in 2019: Give Us Insight <i>and</i> Numbers
Frank Neese, Mihail Atanasov, Giovanni Bistoni, Dimitrios Maganas, Shengfa Ye (2019). Chemistry and Quantum Mechanics in 2019: Give Us Insight <i>and</i> Numbers. Journal of the American Chemical Society, 141(7), pp. 2814-2824, DOI: 10.1021/jacs.8b13313.
Article169 days agoLocal Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
Ahmet Altun, Masaaki Saitow, Frank Neese, Giovanni Bistoni (2019). 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), pp. 1616-1632, DOI: 10.1021/acs.jctc.8b01145.
Article169 days agoUnderstanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study
Giovanni Bistoni, Alexander A. Auer, Frank Neese (2016). Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry - A European Journal, 23(4), pp. 865-873, DOI: 10.1002/chem.201604127.
Article169 days agoEffect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
Ahmet Altun, Frank Neese, Giovanni Bistoni (2018). 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), pp. 215-228, DOI: 10.1021/acs.jctc.8b00915.
Article169 days ago