Publications of Ahmet Altun
All genres
Journal Article (25)
2024
Journal Article
26 (45), pp. 28733 - 28745 (2024)
Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals. Physical Chemistry Chemical Physics
Journal Article
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
57 (9), pp. 1411 - 1420 (2024)
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of Chemical Research
Journal Article
384 (6694), pp. 446 - 452 (2024)
Nitrate reduction enables safer aryldiazonium chemistry. Science 2023
Journal Article
19 (7), pp. 2039 - 2047 (2023)
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation
Journal Article
145 (4), pp. 2093 - 2097 (2023)
Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution. Journal of the American Chemical Society 2022
Journal Article
18 (4), pp. 2292 - 2307 (2022)
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 2021
Journal Article
125 (45), pp. 9932 - 9939 (2021)
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A
Journal Article
12 (38), pp. 12785 - 12793 (2021)
Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science
Journal Article
121 (3), e26339 (2021)
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 2020
Journal Article
16 (10), pp. 6142 - 6149 (2020)
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2019
Journal Article
15 (11), pp. 5894 - 5907 (2019)
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
Journal Article
15 (3), pp. 1616 - 1632 (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
Journal Article
15 (1), pp. 215 - 228 (2019)
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 2018
Journal Article
24 (71), pp. 18922 - 18932 (2018)
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
Journal Article
14, pp. 919 - 929 (2018)
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 2011
Journal Article
148, pp. 373 - 383 (2011)
Water as biocatalyst in cytochrome P450. Faraday Discussions 2008
Journal Article
112 (50), pp. 12904 - 12910 (2008)
Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam. The Journal of Physical Chemistry A 2007
Journal Article
129, pp. 8978 - 8987 (2007)
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
Journal Article
28, pp. 2147 - 2158 (2007)
Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry