by Institution Author "Özen, Alimet Sema"
Now showing items 1-11 of 11
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Chemical Reactivity Perspective into the Group 2B Metals Halides
Özen, Alimet Sema; Akdeniz, Zehra (Amer Chemical Soc, 2016)Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable ... -
Combined DFT and ionic model computational study of the effect of alkali metal cations on the structure, bonding and properties of molten cryolites, M3AlF6 (M = li, Na, K, Rb, and Cs)
Özen, Alimet Sema; Akdeniz, Zehra (Taylor and Francis Ltd., 2024)Ionic melts, in the form of ionic liquids and molten salts, are important in many technological aspects such as metal production and energy applications. Cryolite melts constitute an important family especially for the ... -
Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers
Dedeoğlu, Burcu; Ayiyente, Viktorya; Özen, Alimet Sema (Amer Chemical Soc, 2014)Poly(silafluorene-phenylenedivinylene)s and poly((tetraphenyl)-silole-phenylenedivinylene)s are promising materials for use in explosives detection. Monomers and dimers of silafluorene- and silole-containing polymers for ... -
Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study
Dedeoğlu, Burcu; Monari, Antonio; Etienne, Thibaud; Aviyente, Viktorya; Özen, Alimet Sema (Amer Chemical Soc, 2014)Poly(silafluorene-phenylenedivinylene)s and poly((tetraphenyl)-silole- phenylenedivinylene)s are promising materials to be used as chemical sensors for explosives detection. The optoelectronic properties of these polymers ... -
Dissolution of alumina in cryolite melts: a conceptual DFT study
Özen, Alimet Sema; Akdeniz, Zehra (Tübitak, 2022)Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on conceptual DFT such as global hardness, η, global softness, S, fukui functions, f, and local softness, s. ... -
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
Özen, Alimet Sema; Akdeniz, Zehra; Ruberto, R.; Pastore, G.; Tosi, M. P. (Elsevier, 2014)We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a ... -
Peripheral and Structural Effects on the Band Gap of Acceptor-Donor Type Conducting Polymers Containing Pendant Bisfulleroid Groups
Özen, Alimet Sema (Amer Chemical Soc, 2011)In this computational study, the band gap energy of an acceptor donor type conducting polymer consisting of terthiophene repeating units with a fused bisfulleroid group was estimated by extrapolating excitation energies ... -
Repetitive Rolling of Triptycene-Based Molecules on Cu Surfaces
Konuk, Mine; Medran, Melihat; Uysal, Mehmet Tuna; Beşer, Deniz; Özen, Alimet Sema; Akdeniz, Zehra; Durukanoğlu, Sondan (American Chemical Society, 2024)The metal surface-supported rotation of artificial molecular structures is technologically important for developing molecular-level devices. The key factors leading to the practical applications of these molecular machines ... -
Repetitive Rolling of Triptycene-Based Molecules on Cu Surfaces
Konuk, Mine; Madran, Melihat; Uysal, Mehmet Tuna; Beşer, Deniz; Özen, Alimet Sema; Akdeniz, Zehra; Durukanoğlu, Sondan (American Chemical Society, 2024)The metal surface-supported rotation of artificial molecular structures is technologically important for developing molecular-level devices. The key factors leading to the practical applications of these molecular machines ... -
Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations
Ruberto, R.; Pastore, G.; Özen, Alimet Sema; Akdeniz, Zehra; Tosi, M. P. (Springer, 2012)We report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy ... -
Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations
Özen, Alimet Sema; Akdeniz, Zehra; Pastore, G.; Ruberto, R.; Tosi, M. P. (Taylor & Francis Ltd, 2015)We report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, ...
