Prof. Dr. ALİMET SEMA ÖZEN

Yayın Ağı

Makaleler 21

1. 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 A. S., Akdeniz Z.

Physics and Chemistry of Liquids , cilt.63, sa.1, ss.31-44, 2025 (SCI-Expanded)

2. Repetitive Rolling of Triptycene-Based Molecules on Cu Surfaces

Konuk M., Madran M., Uysal M. T., Beşer D., Özen A. S., Akdeniz Z., et al.

Journal of the American Chemical Society , cilt.146, sa.39, ss.27014-27021, 2024 (SCI-Expanded)

3. Structure and bonding in cryolitic melts a combined study by density functional theory and ionic model calculations

Sema Özen A. S., Akdeniz Z.

Journal of Molecular Liquids , cilt.368, 2022 (SCI-Expanded)

4. Dissolution of alumina in cryolite melts: a conceptual DFT study

Özen A. S., Akdenız Z.

Turkish Journal of Physics , cilt.46, sa.6, ss.228-238, 2022 (ESCI)

5. Chemical Reactivity Perspective into the Group 2B Metals Halides

Özen A. S., Akdeniz Z.

Journal of Physical Chemistry A , cilt.120, sa.25, ss.4401-4407, 2016 (SCI-Expanded)

6. Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations

Özen A. S., Akdeniz Z., Pastore G., Ruberto R., Tosi M.

Physics and Chemistry of Liquids , cilt.53, sa.1, ss.1-9, 2015 (SCI-Expanded)

7. Detection of nitroaromatic explosives based on fluorescence quenching of silafluorene- and silole-containing polymers: A time-dependent density functional theory study

Dedeoglu B., Monari A., Etienne T., Aviyente V., Özen A. S.

Journal of Physical Chemistry C , cilt.118, sa.41, ss.23946-23953, 2014 (SCI-Expanded) Sürdürülebilir Kalkınma

8. Computational insight into the explosive detection mechanisms in silafluorene- and silole-containing photoluminescent polymers

Dedeoǧlu B., Aviyente V., Özen A. S.

Journal of Physical Chemistry C , cilt.118, sa.12, ss.6385-6397, 2014 (SCI-Expanded)

9. The origins of tetrahedral coordination in molten and glassy ZnCl 2 and other group-2B metal dihalides

Özen A. S., Akdeniz Z., Ruberto R., Pastore G., Tosi M.

Physics Letters, Section A: General, Atomic and Solid State Physics , cilt.378, sa.4, ss.431-433, 2014 (SCI-Expanded)

10. Static and dynamic structure of monomers, dimers and trimers of HgCl 2 from density-functional calculations

Ruberto R., Pastore G., Özen A. S., Akdeniz Z., Tosi M.

European Physical Journal D , cilt.66, sa.9, 2012 (SCI-Expanded)

11. Peripheral and structural effects on the band gap of acceptor-donor type conducting polymers containing pendant bisfulleroid groups

Özen A. S.

Journal of Physical Chemistry C , cilt.115, sa.50, ss.25007-25018, 2011 (SCI-Expanded)

12. Mapping and reverse-mapping of the morphologies for a molecular understanding of the self-assembly of fluorinated block copolymers

Kacar G., Atilgan C., Özen A. S.

Journal of Physical Chemistry C , cilt.114, sa.1, ss.370-382, 2010 (SCI-Expanded)

13. Effect of cooperative hydrogen bonding in azo-hydrazone tautomerism of azo dyes

Özen A. S., Doruker P., Aviyente V.

Journal of Physical Chemistry A , cilt.111, sa.51, ss.13506-13514, 2007 (SCI-Expanded)

14. Noncovalent intramolecular interactions in the monomers and oligomers of the acceptor and donor type of low band gap conducting polymers

Özen A. S., Atilgan C., Sonmez G.

Journal of Physical Chemistry C , cilt.111, sa.44, ss.16362-16371, 2007 (SCI-Expanded)

15. Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors

Özen A. S., De Proft F., Aviyente V., Geerlings P.

Journal of Physical Chemistry A , cilt.110, sa.17, ss.5860-5868, 2006 (SCI-Expanded)

16. Complete mapping of the morphologies of some linear and graft fluorinated co-oligomers in an aprotic solvent by dissipative particle dynamics

Özen A. S., Sen U., Atilgan C.

Journal of Chemical Physics , cilt.124, sa.6, 2006 (SCI-Expanded)

17. A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 + ̇OH → HO2 + H2O

Atadinç F., Günaydin H., Özen A. S., Aviyente V.

International Journal of Chemical Kinetics , cilt.37, sa.8, ss.502-514, 2005 (SCI-Expanded)

18. Experimental and modeling approach to decolorization of azo dyes by ultrasound: Degradation of the hydrazone tautomer

Özen A. S., Aviyente V., Tezcanli-Güyer G., Ince N. H.

Journal of Physical Chemistry A , cilt.109, sa.15, ss.3506-3516, 2005 (SCI-Expanded)

19. Modeling the substituent effect on the oxidative degradation of azo dyes

Özen A. S., Aviyente V., De Proft F., Geerlings P.

Journal of Physical Chemistry A , cilt.108, sa.28, ss.5990-6000, 2004 (SCI-Expanded)

20. Modeling the oxidative degradation of azo dyes: A density functional theory study

Özen A. S., Aviyente V., Klein R. A.

Journal of Physical Chemistry A , cilt.107, sa.24, ss.4898-4907, 2003 (SCI-Expanded)

21. A computational study of the Wallach rearrangement

ÖZEN A. S., ERDEM S., AVİYENTE V.

STRUCTURAL CHEMISTRY , cilt.9, sa.1, ss.15-25, 1998 (SCI-Expanded)

Hakemli Bilimsel Toplantılarda Yayımlanmış Bildiriler 16

1. Modeling Microclusters of Cryolite Melts

ÖZEN A. S., AKDENİZ Z.

14th Chemical Physics Congress, Edirne, Türkiye, 25 - 28 Eylül 2024, (Tam Metin Bildiri)

2. QTAIM Analysis of Cryolite Clusters

ÖZEN A. S.

26.Sıvıhal Sempozyumu, 22 Aralık 2023, (Tam Metin Bildiri)

3. Electron density topology analysis within Quantum Theory of Atoms in Molecules (QTAIM) for a comprehensive understanding of local ionic states for various microclusters in Cryolitic Melts

ÖZEN A. S., AKDENİZ Z.

İstanbul Yoğun Madde Fiziği Toplantısı, İstanbul, Türkiye, 26 Eylül 2022, (Özet Bildiri)

4. (MX2)n Metal Halojenür Kümelerinin Yoğunluk Fonksiyoneli Teorisi Kullanılarak İncelenmesi

ÖZEN A. S., AKDENİZ Z.

31.Ulusal Kimya Kongresi, İstanbul, Türkiye, 10 - 13 Eylül 2019, (Özet Bildiri)

5. Effect of Non-covalent Interactions on the Fluorescence Quenching Mechanism of Polymeric Sensors with Nitroaromatic Explosives

AVİYENTE V., ÖZEN A. S., DEDEOĞLU B.

STC2018: 54th Symposium on Theoretical Chemistry, 17 - 20 Eylül 2018, (Özet Bildiri)

6. A Computational Approach to the Explosive Detection Mechanisms in Silole- and Silafluorene Containing Photoluminescent Polymers

ÖZEN A. S., AVİYENTE V., DEDEOĞLU B.

STC2014: 50th Symposium on Theoretical Chemistry, 14 - 18 Eylül 2014, (Özet Bildiri)

7. Polimerlerin Patlayıcı Tespit Mekanizmalarının Modellenmesi

ÖZEN A. S., DEDEOĞLU B., AVİYENTE V.

3. Hesaplamalı Kimya Kongresi, Türkiye, 12 - 14 Ekim 2017, (Özet Bildiri)

8. Modeling Molecular Motors on Metal Surfaces

ÖZEN A. S., AKDENİZ Z., madran m., DURUKANOĞLU FEYİZ M. S.

Theory and Applications of Computational Chemistry 2016, 28 Ağustos - 02 Eylül 2016, (Özet Bildiri)

9. Peripheral and structural effects on the band gap of acceptor-donor type conducting polymers

ÖZEN A. S.

EPF2013: European Polymer Congress, 16 - 21 Haziran 2013, (Özet Bildiri)

10. Explosive detection mechanisms in silole- and silafluorene containing photoluminescent polymers: a computational approach

ÖZEN A. S., DEDEOĞLU B., AVİYENTE V.

EPF2013: European Polymer Congress, 16 - 21 Haziran 2013, (Özet Bildiri)

11. Environmental and Structural Effects on the Band Gap of the Conducting Polymers with Bisfulleroid Group

ÖZEN A. S.

ISFOE11: 4th International Symposium on Flexible Organic Electronics, 10 - 13 Temmuz 2011, (Özet Bildiri)

12. Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors

ÖZEN A. S., AVİYENTE V.

11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, 11 - 15 Eylül 2005, (Özet Bildiri)

13. Mesoscopic morphologies of fluorinated oligomers in an aprotic solvent

Şen Ü., ÖZEN A. S., Baysal C.

230th National Meeting of the American-Chemical-Society, Amerika Birleşik Devletleri, 28 Ağustos - 01 Eylül 2005, cilt.230, ss.3596, (Tam Metin Bildiri)

14. Competing Pathways for the Oxidative Degradation of Azo Dyes

ÖZEN A. S., AVİYENTE V.

10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, 7 - 12 Eylül 2003, (Özet Bildiri)

15. Substituent Effect on the Oxidative Degradation of Azo Dyes

ÖZEN A. S., AVİYENTE V.

6th World Congress of Theoretically Oriented Chemists (WATOC’02), 4 - 09 Ağustos 2002, (Özet Bildiri)

16. Chemical Reactivity Perspective for the Oxidative Degradation of Azo Dyes

ÖZEN A. S., AVİYENTE V.

Gordon-Kenan Chemical Physics Yaz Okulu, Gordon Research Conference, 9 - 22 Eylül 2001, (Özet Bildiri)

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