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Refereed Publications

40. “The structure of 1,3-butadiene clusters”, J. Douady, A. Simon, M. Rapacioli, Florent Calvo, Ersin Yurtsever and Adem Tekin, Theoretical Chemistry Accounts, 140, 41 (2021). [PDF]
39. “Crystal Structure Prediction and Dehydrogenation Mechanism of LiMg(BH4)4(NH3)2“, Gözde İniş Demir, Riccardo Caputo, Samet Demir and Adem Tekin, Journal of Physical Chemistry C, (2021). [PDF]
38. “FFCASP: A Massively Parallel Crystal Structure Prediction Algorithm”, Samet Demir and Adem Tekin, Journal of Chemical Theory and Computation, 17 (4), 2586 (2021). [PDF]
37. “First-Principles Crystal Structure Prediction of Cu(I)-TCNQ Polymorphs”, Riccarda Caputo, Samet Demir and Adem Tekin, Journal of Physical Chemistry C, 124, 70 (2020). [PDF]
36. “Towards the crystal structure of Thymine: An intermolecular force field development and parallel global cluster optimizations”, Adem Tekin, J. Chem. Phys., 151, 244302 (2019). [PDF]
35. “Distortion effect on optical properties of the fluorite and modified-fluorite structures of RuO2“, Karima Benyahia and Adem Tekin, Materials Research Express, 6, 0865c1 (2019). [PDF]
34. “Can Lithium form phases with Molybdenum?”, Riccarda Caputo and Adem Tekin, J. Solid State Chemistry, 271, 230 (2019). [PDF]
33. “Topochemical Path in High Lithiation of MoS2″, Riccarda Caputo, Adem Tekin and Reinhard Nesper, Zeitschrift für anorganische und allgemeine Chemie, 645, 309 (2019). [PDF]
32. “Symmetry-Adapted Perturbation Theory Potential for the Adenine Dimer”, Armağan Karatosun, Mehmet Çankaya, Adem Tekin, Phys. Chem. Chem. Phys., 20, 26303 (2018). [PDF]
31. “Physisorption of H2 on Fullerenes and the Solvation of C60 by Hydrogen Clusters at Finite Temperature: A Theoretical Assessment“, Florent Calvo, Ersin Yurtsever, Adem Tekin, J. Phys. Chem. A, 122, 2792 (2018). [PDF]
30. “The intermolecular dimer potential for guanine”, Artür Manukyan, Adem Tekin, J. Chem. Phys., 147, 154311, (2017). [PDF]
29. “Interaction of Curcumin in a Drug Delivery System including a Composite with Poly(lactic-co-glycolic acid) and Montmorillonite: A density functional theory and Molecular Dynamics Study“, Deniz Karatas, Adem Tekin, Fatemeh Bahadori  and Mehmet Sabri Celik, Journal of Materials Chemistry B, 5, 8070 (2017). [PDF]
28. “Density Functional Theory Computation of Organic Compound Penetration into Sepiolite Tunnels”, Deniz Karatas, Adem Tekin and Mehmet Sabri Celik, Clays and Clay Minerals, 65, 1 (2017). [PDF]
27. “Computational Screening of Dual Cation Metal Ammine Borohydrides by Density Functional Theory”, Arash Emdadi, Samet Demir, Yusuf Kışlak, Adem Tekin, J. Phys. Chem. C, 120,13340, (2016). [PDF]
26. “First principles potential for the cytosine dimer”, Artür Manukyan, Adem Tekin, Phys. Chem. Chem. Phys., 17, 14685, (2015). [PDF]
25. “Aggregation behavior in unsymmetrically substituted metal-free phthalocyanines”, Rabia Zeynep Uslu Kobak, Meral Uguz Arı, Adem Tekin, Ahmet Gül, Chemical Physics, 448, 91, (2015). [PDF]
24. “Fundamental Open Questions on Engineering of “Super” Hydrogen Sorption in Graphite Nanofibers: Relevance for Clean Energy Applications”, Yury S. Nechaev, Alp Yürüm, Adem Tekin, Nilgün Karatepe Yavuz, Yuda Yürüm, T. Nejat Veziroglu, American Journal of Analytical Chemistry, 5, 1151, (2014). [PDF]
23. “First-Principles Structure Prediction of Dual Cation Ammine Borohydrides: LiMg(BH4)3(NH3)x“, Yusuf Kislak and Adem Tekin, Springer Proceedings in Physics, 155, 457, (2014). [PDF]
22. ” Synthesis and aggregation behavior of zinc phthalocyanines substituted with bulky naphthoxy and phenylazonaphthoxy groups: An experimental and theoretical study”, Ibrahim Ozcesmeci, Adem Tekin and Ahmet Gul, Synthetic Metals, 189, 100, (2014). [PDF]
21. “Adsorption of Quaternary Amine Surfactants and their Penetration into the Intracrystalline Cavities of Sepiolite”, Deniz Karatas, Adem Tekin and Mehmet Sabri Celik, New J. Chem., 37, 3936, (2013). [PDF]
20. “Ab-initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2 “, Riccarda Caputo, Arkadiusz Kupczak, Wieslawa Sikora, Adem Tekin, Phys. Chem. Chem. Phys., 15, 1471, (2013). [PDF]
19. “Towards a spectroscopical and theoretical identification of the isolated building-blocks of the benzene-acetylene cocrystal “, Markus Boning, Benjamin Stuhlmann, Gernot Engler, Matthias Busker, Thomas Haber, Adem Tekin, Georg Jansen and Karl Kleinermanns, ChemPhysChem, 14, 837, (2013). [PDF]Announced as a Very Important Paper (VIP)
18. “Lithium dihydroborate. First-principles structure prediction of LiBH2“, Riccarda Caputo and Adem Tekin, Inorg. Chem., 51, 9757, (2012). [PDF]
17. “Intermolecular interactions in nitrogen containing aramatic systems”, Berkay Sutay, Adem Tekin and Mine Yurtsever, Theor. Chem. Acc., 131, 1120, (2012). [PDF]
16. “First principles potential for the acetylene dimer and refinement by fitting to experiments”, Claude Leforestier, Adem Tekin, Georg Jansen and Michel Herman, J. Chem. Phys., 135, 234306, (2011). [PDF]
15. “A multifaceted approach to hydrogen storage”, Andrew J. Churchard, Ewa Banach, Andreas Borgschulte, Riccarda Caputo, Jian-Cheng Chen, David Clary, Karol J. Fijalkowski, Hans Geerlings, Radostina V. Genova, Wojciech Grochala, Tomasz Jaroń, Juan Carlos Juanes-Marcos, Bengt Kasemo, Geert-Jan Kroes, Ivan Ljubić, Nicola Naujoks, Jens K. Nørskov, Roar A. Olsen, Flavio Pendolino, Arndt Remhof, Loránd Románszki, Adem Tekin, Tejs Vegge, Michael Zäch and Andreas Züttel, Phys. Chem. Chem. Phys., 13, 16955, (2011). [PDF] Most downloaded PCCP paper, September 2011
14. “Constructing simple yet accurate potentials for descibing the solvation of HCl/Water clusters in bulk Helium and Nanodroplets“, A. Daniel Boese, Harald Forbert, Marco Masia, Adem Tekin, Dominik Marx and Georg Jansen, Phys. Chem. Chem. Phys., 13, 14550, (2011). [PDF]
13. “Ab-initio crystal structure prediction. A case study: NaBH4“, Riccarda Caputo and Adem Tekin, J. Solid State. Chem., 184, 1622, (2011). [PDF]
12. “First-principles determination of the ground-state structure of LiBH4“, Adem Tekin, Riccarda Caputo and Andreas Züttel, Phys. Rev. Lett., 104, 215501, (2010). [PDF]
11. “Ammonia dynamics in magnesium ammine from DFT and neutron scattering”, Adem Tekin, Jens S. Hummelshøj, Hjalte S. Jacobsen, Dadi Sveinbjörnsson, Didier Blanchard, Jens K. Nørskov and Tejs Vegge, Energy Environ. Sci., 3, 448, (2010). [Invited paper] [PDF]
10. “First-principles determination of the ground-state structure of Mg(BH4)2“, Riccarda Caputo,  Adem Tekin, Wieslawa Sikora and Andreas Züttel, Chem. Phys. Lett., 480, 203-209, (2009). [PDF]
9.  “Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project”, JS Hummelshoj et al., J. Chem. Phys., 131, 014101, (2009). [PDF]
8.“Computational design of ternary metal borohydrides and metal ammines”, Tejs Vegge, Jens S. Hummelshoj, David Landis, Johannes Voss, Adem Tekin, ACS, Division of Fuel Chemistry, 54 (2), 885, (2009).
7.“Computational design of ternary metal borohydrides and metal ammines”, Tejs Vegge, Jens S. Hummelshoj, David Landis, Johannes Voss, Adem Tekin, Abstract of Papers, 238th ACS National Meeting, Fuel-223, (2009).
6. “Ab initio and matrix isolation study of the acetylene – furan dimer”, Elsa Sanchez, Artur Mardyukov, Adem Tekin, Rachel Crespo-Otero, Luis A. Montero, Wolfram Sander, and Georg Jansen, Chem. Phys., 343, 168-185, (2008). [PDF]
5. “How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-π and π-π interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer”, Adem Tekin and Georg Jansen, Phys. Chem. Chem. Phys., 9, 1680-1687, (2007). [PDF]
4. “Global geometry optimization of silicon clusters employing empirical potentials, density functionals, and ab initio calculations”,  Adem Tekin and Bernd Hartke, J. Theoretical and Computational Chemistry, 4, 1119-1151, (2005). [PDF]
3. “Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level”,  Adem Tekin and Bernd Hartke,  Phys. Chem. Chem. Phys., 6, 503-509, (2004). [PDF]
2. “Structural effects in the addition-fragmentation reaction of allylic onium salts”, Adem Tekin, Mine Yurtsever, and Yusuf Yagci, Macromol. Theo. Simul., 11, 766-769, (2002). [PDF]
1. “Molecular dynamics simulation of phase transitions in binary LJ clusters”, Adem Tekin and Mine Yurtsever, Turk. J. Chem., 26, 627-639, (2002). [PDF]

 

PhD Thesis Building Blocks and Structural Patterns in Silicon Clusters: Global and local optimizations employing empirical potentials, density functionals, and ab-initio calculations, Kiel, Germany, (2004).

M.S. Thesis Phase coexistence and melting of binary noble gas clusters by molecular dynamics simulation, Istanbul Technical University, (2001).