All Stories

  1. Hydrogen storage in transition metal-loaded MCM-41: an integrated density functional theory and Monte Carlo simulation investigation

    Article • Adsorption, November 2025, Springer Science + Business Media

    Adem Tekin

  2. Discovering novel lead-free mixed cation hybrid halide perovskites via machine learning

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Adem Tekin

  3. Phase Prediction via Crystal Structure Similarity in the Periodic Number Representation

    Article • Inorganic Chemistry, October 2024, American Chemical Society (ACS)

    Adem Tekin

  4. Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    Adem Tekin

  5. Light-Harvesting Lead-Free Mixed Cation Hybrid Halide Perovskites: A Density Functional Theory-Based Computational Screening Study

    Article • ACS Applied Energy Materials, January 2024, American Chemical Society (ACS)

    Adem Tekin

  6. NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond

    Article • The Journal of Chemical Physics, December 2023, American Institute of Physics

    Adem Tekin

  7. Stable and metastable crystal structures and ammonia dynamics in strontium chloride ammines

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Adem Tekin

  8. Equiatomic binary phases of Copper‐Rare Earth Elements. An overview of monocuprides from first‐principles calculations

    Article • ChemPhysChem, December 2022, Wiley

    Adem Tekin

  9. 2D‐FFCASP—A New Approach for 2D Structure Prediction Applied to Self‐Assemblies of DNA Bases

    Article • Advanced Theory and Simulations, August 2022, Wiley

    Adem Tekin

  10. Crystal Structure Prediction and Dehydrogenation Mechanism of LiMg(BH4)3(NH3)2

    Article • The Journal of Physical Chemistry C, May 2021, American Chemical Society (ACS)

    Adem Tekin

  11. FFCASP: A Massively Parallel Crystal Structure Prediction Algorithm

    Article • Journal of Chemical Theory and Computation, April 2021, American Chemical Society (ACS)

    Adem Tekin

  12. The structure of 1,3-butadiene clusters

    Article • Theoretical Chemistry Accounts, April 2021, Springer Science + Business Media

    Adem Tekin

  13. Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Adem Tekin

  14. First-Principles Crystal Structure Prediction of Cu(I)-TCNQ Polymorphs

    Article • The Journal of Physical Chemistry C, December 2019, American Chemical Society (ACS)

    Adem Tekin

  15. Distortion effect on optical properties of the fluorite and modified-fluorite structures of RuO2

    Article • Materials Research Express, May 2019, Institute of Physics Publishing

    Adem Tekin

  16. Can lithium form phases with molybdenum?

    Article • Journal of Solid State Chemistry, March 2019, Elsevier

    Adem Tekin

  17. Topochemical Path in High Lithiation of MoS2

    Article • Zeitschrift für anorganische und allgemeine Chemie, November 2018, Wiley

    Adem Tekin

  18. Physisorption of H2 on Fullerenes and the Solvation of C60 by Hydrogen Clusters at Finite Temperature: A Theoretical Assessment

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Adem Tekin

  19. Symmetry-adapted perturbation theory potential for the adenine dimer

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Adem Tekin

  20. The intermolecular dimer potential for guanine

    Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

    Adem Tekin

  21. Density functional theory computation of organic compound penetration into sepiolite tunnels

    Article • Clays and Clay Minerals, February 2017, Springer Science + Business Media

    Assistant Professor deniz karatas, Adem Tekin

  22. 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

    Article • Journal of Materials Chemistry B, January 2017, Royal Society of Chemistry

    Adem Tekin, Assistant Professor deniz karatas

  23. Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory

    Article • The Journal of Physical Chemistry C, June 2016, American Chemical Society (ACS)

    Adem Tekin

  24. Aggregation behavior in unsymmetrically substituted metal-free phthalocyanines

    Article • Chemical Physics, February 2015, Elsevier

    Adem Tekin

  25. First principles potential for the cytosine dimer

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Adem Tekin

  26. Discovery of New Dual Cation Metal Ammine Borohydrides: A Computational Study

    Article • January 2015, Springer Science + Business Media

    Adem Tekin

  27. Computational Screening of Dual Cation Metal Ammine Borohydrides

    Article • January 2015, Springer Science + Business Media

    Adem Tekin

  28. Computational Design of Dual Cation Ammine Metal Borohydrides: LiTi(BH4)5(NH3)X

    Article • January 2015, Springer Science + Business Media

    Adem Tekin

  29. Synthesis and aggregation behavior of zinc phthalocyanines substituted with bulky naphthoxy and phenylazonaphthoxy groups: An experimental and theoretical study

    Article • Synthetic Metals, March 2014, Elsevier

    Adem Tekin

  30. First-Principles Structure Prediction of Dual Cation Ammine Borohydrides: LiMg(BH4)3(NH3)x

    Article • January 2014, Springer Science + Business Media

    Adem Tekin

  31. Fundamental Open Questions on Engineering of “Super” Hydrogen Sorption in Graphite Nanofibers: Relevance for Clean Energy Applications

    Article • American Journal of Analytical Chemistry, January 2014, Scientific Research Publishing, Inc,

    Adem Tekin

  32. Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Adem Tekin

  33. Adsorption of quaternary amine surfactants and their penetration into the intracrystalline cavities of sepiolite

    Article • New Journal of Chemistry, January 2013, Royal Society of Chemistry

    Adem Tekin, Assistant Professor deniz karatas

  34. Towards a Spectroscopic and Theoretical Identification of the Isolated Building Blocks of the Benzene–Acetylene Cocrystal

    Article • ChemPhysChem, November 2012, Wiley

    Adem Tekin

  35. Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2

    Article • Inorganic Chemistry, August 2012, American Chemical Society (ACS)

    Adem Tekin

  36. Erratum to “Ab-initio crystal structure prediction. A case study: NaBH4” [J. Solid State Chem. 184 (2011) 1622–1630]

    Article • Journal of Solid State Chemistry, June 2012, Elsevier

    Adem Tekin

  37. Intermolecular interactions in nitrogen-containing aromatic systems

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Adem Tekin

  38. First principles potential for the acetylene dimer and refinement by fitting to experiments

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Adem Tekin

  39. Symmetry relations and phase stability of magnesium borohydride Mg(BH4)2

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Adem Tekin

  40. Ab-initio crystal structure prediction. A case study: NaBH4

    Article • Journal of Solid State Chemistry, July 2011, Elsevier

    Adem Tekin

  41. A multifaceted approach to hydrogen storage

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Tejs Vegge, Adem Tekin

  42. Constructing simple yet accurate potentials for describing the solvation of HCl/waterclusters in bulk helium and nanodroplets

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Marco Masia, Adem Tekin

  43. First-Principles Determination of the Ground-State Structure ofLiBH4

    Article • Physical Review Letters, May 2010, American Physical Society (APS)

    Adem Tekin

  44. Ammonia dynamics in magnesium ammine from DFT and neutron scattering

    Article • Energy & Environmental Science, January 2010, Royal Society of Chemistry

    Tejs Vegge, Adem Tekin

  45. First-principles determination of the ground-state structure of Mg(BH4)2

    Article • Chemical Physics Letters, October 2009, Elsevier

    Adem Tekin

  46. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Dr Pekka Koskinen, Adem Tekin

  47. Ab initio and matrix isolation study of the acetylene–furan dimer

    Article • Chemical Physics, January 2008, Elsevier

    Adem Tekin, Luis Alberto Montero Cabrera

  48. 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

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Adem Tekin

  49. GLOBAL GEOMETRY OPTIMIZATION OF SILICON CLUSTERS EMPLOYING EMPIRICAL POTENTIALS, DENSITY FUNCTIONALS, AND AB INITIO CALCULATIONS

    Article • Journal of Theoretical and Computational Chemistry, December 2005, World Scientific Pub Co Pte Lt

    Adem Tekin

  50. Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Adem Tekin

  51. Structural Effects in the Addition–Fragmentation Reaction of Allylic Onium Salts

    Article • Macromolecular Theory and Simulations, September 2002, Wiley

    Adem Tekin