1) Acharya, D.; Han, B.; Liang, H.; Gupta, R.; Wang, Z.; Alkan, F.; Gao, Z.; Azam, M.; Sun, D. Understanding Excited States in Magic Series Au8n+4(SR)4n+8 Nanoclusters: Role of Size, Ligands, and Theory Level. Journal of Physical Chemistry Letters 2025, 16 (46), 11924–11932. https://doi.org/10.1021/acs.jpclett.5c02436.
2) Han, B.; Alkan, F.; Yuan, Z.; Mahato, P.; Wang, Z.; Tung, C.; Sun, D. Hydrogen-Bonding-Assisted Assembly of Stable High-Nuclearity Copper(I)-Alkyne Nanoclusters for X-Ray Scintillation. Angewandte Chemie-International Edition 2025, 64 (35). https://doi.org/10.1002/anie.202507412.
3) Hassnain, M.; van Hofwegen, L.; Kaleli, H.; Kubanaliev, T.; Eroglu, Z.; Onal, A.; Balraadjsing, P.; Metin, O.; Alkan, F.; Zaat, S.; Nizamoglu, S. Ultra-Effective Light-Activated Antibacterial Activity via Carboxyl Functionalized Graphene Quantum Dots and Films. Advanced Functional Materials 2025, 35 (26). https://doi.org/10.1002/adfm.202421537.
4) Temel, M.; Yildiz, G.; Ceyhan, K.; Alkan, F.; Sahin, O.; Türkmen, Y. Photochemical [2+2] Cycloadditions of Naphthalene Acrylic Acids: Templated and Untemplated Photoreactivity, Selective Homo/Heterodimerizations, and Conformational Analysis. Rsc Advances 2025, 15 (30), 24544–24556. https://doi.org/10.1039/d5ra03698d.
5) Khan, S.; Surme, S.; Eren, G.; Almammadov, T.; Pehlivan, C.; Kaya, L.; Hassnain, M.; Onal, A.; Balamur, R.; Sahin, A.; Vanalakar, S.; Kolemen, S.; Alkan, F.; Kavakli, I.; Nizamoglu, S. Sulfide-Capped InP/ZnS Quantum Dot Nanoassemblies for a Photoactive Antibacterial Surface. ACS Applied Nano Materials 2024, 7 (6), 5922–5932. https://doi.org/10.1021/acsanm.3c05640.
6) Wang, Z.; Zhu, Y.-J.; Ahlstedt, O.; Konstantinou, K.; Akola, J.; Tung, C.-H.; Alkan, F.; Sun, D. Three in One: Three Different Molybdates Trapped in a Thiacalix[4]Arene Protected Ag72 Nanocluster for Structural Transformation and Photothermal Conversion. Angew. Chemie-International Ed., 2024. e202314515.
7) Wang, Z.; Gupta, R.; Alkan, F.; Han, B.; Feng, L.; Huang, X.; Gao, Z.; Tung, C.; Sun, D. Dicarboxylic Acids Induced Tandem Transformation of Silver Nanocluster. J. Am. Chem. Soc., 2023, 145 (36), 19523–19532. https://doi.org/10.1021/jacs.3c01119.
8) Liu, L.-J.; Alkan, F.; Zhuang, S.; Liu, D.; Nawaz, T.; Guo, J.; Luo, X.; He, J. Atomically Precise Gold Nanoclusters at the Molecular-to-Metallic Transition with Intrinsic Chirality from Surface Layers. Nat. Commun. 2023, 14 (1), 2397.
9) Alkan, F. Theoretical Investigation of Steric Effects on the S1 Potential Energy Surface of O-Carborane-Anthracene Derivatives. Turkish Journal of Chemistry 2023, 47 (3), 646–655. https://doi.org/10.55730/1300-0527.3567.
10) Wang, Z.; Alkan, F.; Aikens, C. M.; Kurmoo, M.; Zhang, Z. Y.; Song, K. P.; Tung, C. H.; Sun, D. An Ultrastable 155-Nuclei Silver Nanocluster Protected by Thiacalix[4]Arene and Cyclohexanethiol for Photothermal Conversion. Angew. Chemie-International Ed. 2022, 61 (31), e202206742.
11) Tahaoglu, D.; Usta, H.; Alkan, F. Revisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation. J. Phys. Chem. A 2022, 126 (26), 4199–4210. (Selected as the front cover article)
12) Ayhan, M. M.; Ozcan, E.; Alkan, F.; Cetin, M.; Un, I.; Bardelang, D.; Cosut, B., External Complexation of Bodipys by CB[7] Improves in-Cell Fluorescence Imaging. Materials Advances 2022, 3, 547-553.
13) Usta, H.; Cosut, B.; Alkan, F., Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(P-Phenyleneethynylene)S: Highly Fluorescent Hybridized Local and Charge Transfer Character Via Experiment and Theory. J. Phys. Chem. B 2021, 125, 11717-11731.
14) Tahaoglu, D.; Alkan, F.; Durandurdu, M., Theoretical Investigation of Substituent Effects on the Relative Stabilities and Electronic Structure of Bnxn (2-) Clusters. J. Mol. Model. 2021, 27.
15) Alkan, F.; Aikens, C. M., Understanding the Effect of Symmetry Breaking on Plasmon Coupling from TDDFT. J. Phys. Chem. C 2021, 125, 12198-12206.
16) Liu, Z.; Alkan, F.; Aikens, C. M., TD-DFTB Study of Optical Properties of Silver Nanoparticle Homodimers and Heterodimers. J. Chem. Phys. 2020, 153, 144711.
17) Usta, H.; Alimli, D.; Ozdemir, R.; Tekin, E.; Alkan, F.; Kacar, R.; Altas, A. G.; Dabak, S.; Gürek, A. G.; Mutlugun, E.; Yazici, A. F.; Can, A., A hybridized local and charge transfer excited state for solution-processed non-doped green electroluminescence based on oligo(p-phenyleneethynylene). Journal of Materials Chemistry C 2020, 8 (24), 8047-8060. (Selected as inside cover)
18) Usta, H.; Alimli, D.; Ozdemir, R.; Dabak, S.; Zorlu, Y.; Alkan, F.; Tekin, E.; Can, A., Highly Efficient Deep-Blue Electroluminescence Based on a Solution-Processable A−π–D−π–A Oligo(p-phenyleneethynylene) Small Molecule. ACS Applied Materials & Interfaces 2019, 11 (47), 44474-44486. (Selected as the front cover article)
19) Alkan, F.; Aikens, C. M., Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction. Phys. Chem. Chem. Phys. 2019, 21 (41), 23065-23075.
20) Alkan , F.; Pandeya, P; Aikens, C.M.; Understanding the Effect of Doping on Energetics and Electronic Structure for Au25, Ag25, and Au38 Clusters, J. Phys. Chem. C, 2019, 123 (14), 9516-9527
21) Zhang, S. S.; Alkan, F.; Su, H. F.; Aikens, C. M.; Tung, C. H.; Sun, D., Ag-48(C (CBu)-Bu-t)(20)(CrO4)(7) : An Atomically Precise Silver Nanocluster Co-protected by Inorganic and Organic Ligands. J. Am. Chem. Soc. 2019, 141 (10), 4460-4467. (Highlighted in ChemistryViews)
22) Liu, J. Y.; Alkan, F.; Wang, Z.; Zhang, Z. Y.; Kurmoo, M.; Yan, Z.; Zhao, Q. Q.; Aikens, C. M.; Tung, C. H.; Sun, D., Different Silver Nanoparticles in One Crystal: Ag-210((PrPhS)-Pr-i)(71)(Ph3P)(5)Cl and Ag-211((PrPhS)-Pr-i)(71)(Ph3P)(6)Cl. Angewandte Chemie-International Edition 2019, 58 (1), 195-199.
23) Alkan F.; Aikens C.M.; TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers, J. Phys. Chem. C, 2018, 122 (41), 23639-23650. (Selected as the front cover article Selected for “ACS Editor’s Choice”)
24) Alkan, F.; Dybowski, C. Spin-Orbit Effects on the 125Te Magnetic-Shielding Tensor: A Cluster-Based ZORA/DFT Investigation. Solid State Nucl. Magn. Reson. 2018, 95, 6 – 11.
25) Alkan, F.; Munoz-Castro, A.; Aikens, C. M., Relativistic DFT Investigation of Electronic Structure Effects Arising from Doping the Au25 Nanocluster with Transition Metals. Nanoscale 2017, 9, 15825-15834. Selected for 2017 Nanoscale Hot Article Collection
26) Alkan, F.; Holmes, S. T.; Dybowski, C., Role of Exact Exchange and Relativistic Approximations in Calculating 19F Magnetic Shielding in Solids Using a Cluster Ansatz. Journal of Chemical Theory and Computation 2017, 13, 4741-4752.
27) Alkan, F.; Holmes, S. T.; Iuliucci, R. J.; Mueller, K. T.; Dybowski, C. Spin-Orbit Effects on the 119Sn Magnetic-Shielding Tensor in Solids: A ZORA/DFT Investigation. Physical Chemistry Chemical Physics: PCCP 2016, 18(28) 18914-189222.
28) Holmes, S. T.; Alkan, F.; Iuliucci, R. J.; Mueller, K. T.; Dybowski, C. Analysis of the Bond-Valence Method for Calculating 29Si and 31P Magnetic Shielding in Covalent Network Solids. Journal of Computational Chemistry 2016, 37 (18), 1704-1710.
29) Alkan, F.; Small, T.; Bai, S.; Dominowski, A.; Dybowski, C. Ion Pairing in H2O and D2O Solutions of Lead Nitrate, as Determined with 207Pb NMR Spectroscopy. Journal of Structural Chemistry 2016, 57, 401 – 407.
30) Alkan, F.; Dybowski, C. Effect of Co-Ordination Chemistry and Oxidation State on the 207Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation. Journal of Physical Chemistry A 2016, 120(1), 161 – 168.
31) Alkan, F.; Dybowski, C. Chemical-Shift Tensors of Heavy Nuclei in Network Solids: A DFT/ZORA Investigation of 207Pb Chemical-Shift Tensors Using the Bond-Valence Method. Physical Chemistry Chemical Physics: PCCP 2015, 17(38), 25014 – 25026.
32) Catalano, J.; Murphy, A.; Yao, Y.; Alkan, F.; Zumbulyadis, N.; Centeno, S. A.; Dybowski, C. 207Pb and 119Sn Solid-State NMR and Relativistic Density Functional Theory Studies of the Historic Pigment Lead Tin Yellow Type I and Its Reactivity in Oil Paintings. Journal of Physical Chemistry A 2014, 118(36), 7952 – 7958.
33) Alkan, F.; Dybowski, C. Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations. Physical Chemistry Chemical Physics: PCCP 2014, 16 (27), 14298 –14308.
34) Taylor, R. E.; Alkan, F.; Koumoulis, D.; Lake, M. P.; King, D.; Dybowski, C.; Bouchard, L.-S. A Combined NMR and DFT Study of Narrow Gap Semiconductors: The Case of PbTe. Journal of Physical Chemistry C 2013, 117(17), 8959 – 8967.
35) Alkan, F.; Salzner, U. Theoretical investigation of excited states of oligothiophene anions. Journal of Physical Chemistry A 2008, 112(27), 6053.
36) Holmes, S. T.; Alkan, F.; Dybowski, C. Advances in the Computation of NMR Parameters for Inorganic Nuclides. In Comprehensive Inorganic Chemistry III; Bryce, D., Ed.; Elsevier: Amsterdam, 2023.