Publications of Ahmet Altun

Journal Article (19)

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 18 (4), pp. 2292 - 2307 (2022)
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 125 (45), pp. 9932 - 9939 (2021)
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 12 (38), pp. 12785 - 12793 (2021)
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 121 (3), e26339 (2021)
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 16 (10), pp. 6142 - 6149 (2020)
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 15 (11), pp. 5894 - 5907 (2019)
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 15 (3), pp. 1616 - 1632 (2019)
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 15 (1), pp. 215 - 228 (2019)
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 24 (71), pp. 18922 - 18932 (2018)
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 14, pp. 919 - 929 (2018)
2011
Journal Article
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W.: Water as biocatalyst in cytochrome P450. Faraday Discussions 148, pp. 373 - 383 (2011)
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 112 (50), pp. 12904 - 12910 (2008)
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 129, pp. 8978 - 8987 (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 28, pp. 2147 - 2158 (2007)
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 128, pp. 3924 - 3925 (2006)
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 27, pp. 1324 - 1337 (2006)
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 109 (3), pp. 1268 - 1280 (2005)
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 127 (39), pp. 13611 - 13621 (2005)
Journal Article
Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W.: Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews 105 (6), pp. 2279 - 2328 (2005)

Other (1)

2018
Other
Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M.: Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018), Chemistry – A European Journal 24, p. 18817 - 18817 (2018)
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