Publications of Ahmet Altun

Journal Article (21)

2023
Journal Article
Altun, A.; Riplinger, C.; Neese, F.; Bistoni, G. Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation 2023, 19, 2039–2047.
Journal Article
Schümann, J. M.; Ochmann, L.; Becker, J.; Altun, A.; Harden, I.; Bistoni, G.; Schreiner, P. R. Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution. Journal of the American Chemical Society 2023, 145, 2093–2097.
2022
Journal Article
Altun, A.; Neese, F.; Bistoni, G. Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation 2022, 18, 2292–2307.
2021
Journal Article
Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A 2021, 125, 9932–9939.
Journal Article
Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the Complex Pattern of Intermolecular Interactions Responsible for the Stability of the DNA Duplex. Chemical Science 2021, 12, 12785–12793.
Journal Article
Altun, A.; Izsák, R.; Bistoni, G. Local Energy Decomposition of Coupled‐Cluster Interaction Energies: Interpretation, Benchmarks, and Comparison with Symmetry‐Adapted Perturbation Theory. International Journal of Quantum Chemistry 2021, 121, e26339.
2020
Journal Article
Altun, A.; Neese, F.; Bistoni, G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2020, 16, 6142–6149.
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
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
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
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 2018, 24, 18922–18932.
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.
2011
Journal Article
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as Biocatalyst in Cytochrome P450. Faraday Discussions 2011, 148, 373–383.
2008
Journal Article
Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450Cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.
2007
Journal Article
Altun, A.; Shaik, S.; Thiel, W. What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron-Oxo Intermediates. Journal of the American Chemical Society 2007, 129, 8978–8987.
Journal Article
Zheng, J. J.; Altun, A.; Thiel, W. Common System Setup for the Entire Catalytic Cycle of Cytochrome P450Cam in Quantum Mechanical/Molecular Mechanical Studies. Journal of Computational Chemistry 2007, 28, 2147–2158.
2006
Journal Article
Altun, A.; Guallar, V.; Friesner, R. A.; Shaik, S.; Thiel, W. The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450Cam Catalysis: A QM/MM Study. Journal of the American Chemical Society 2006, 128, 3924–3925.
Journal Article
Altun, A.; Shaik, S.; Thiel, W. Systematic QM/MM Investigation of Factors that Affect the Cytochrome P450Cam-Catalyzed Hydrogen Abstraction of Camphor. Journal of Computational Chemistry 2006, 27, 1324–1337.
2005
Journal Article
Altun, A.; Thiel, W. Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450 Cam Complexes. Journal of Physical Chemistry B 2005, 109, 1268–1280.
Journal Article
Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W. Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study. Journal of the American Chemical Society 2005, 127, 13611–13621.
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