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Correlated Ab Initio and Density Functional Studies on H<sub>2</sub> Activation by FeO<sup>+</sup>
Ahmet Altun, Jürgen Breidung, Frank Neese, Walter Thiel (2014). Correlated Ab Initio and Density Functional Studies on H<sub>2</sub> Activation by FeO<sup>+</sup>. Journal of Chemical Theory and Computation, 10(9), pp. 3807-3820, DOI: 10.1021/ct500522d.
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 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 agoLocal energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Ahmet Altun, Frank Neese, Giovanni Bistoni (2018). Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry, 14, pp. 919-929, DOI: 10.3762/bjoc.14.79.
Article169 days agoExtrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
Ahmet Altun, Frank Neese, Giovanni Bistoni (2020). Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation, 16(10), pp. 6142-6149, DOI: 10.1021/acs.jctc.0c00344.
Article169 days ago