Publications of Ahmet Altun
All genres
Journal Article (25)
2024
Journal Article
Altun, A.; Schiavo, E.; ; ; Bistoni, G.; Auer, A. A. Rationalizing Polymorphism with Local Correlation-Based Methods: a Case Study of Pnictogen Molecular Crystals. Physical Chemistry Chemical Physics 2024, 26, 28733–28745.
Journal Article
Altun, A.; ; Neese, F.; Bistoni, G. A Universally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy. ChemRxiv: the Preprint Server for Chemistry 2024.
Journal Article
Bistoni, G.; Altun, A.; Wang, Z.; Neese, F. Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of Chemical Research 2024, 57, 1411–1420.
Journal Article
Mateos, J.; Schulte, T.; Behera, D.; Leutzsch, M.; Altun, A.; ; Waldbach, F.; ; Neese, F.; Ritter, T. Nitrate Reduction Enables Safer Aryldiazonium Chemistry. Science 2024, 384, 446–452.
2023
Journal Article
Altun, A.; Harden, I.; Bistoni, G.; 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.; ; 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.; ; 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
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
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
2008
2007
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.