Hakan Kayı, Asst. Prof. Dr.

Hakan Kayı

Contact Information

Phone:8846
Office:3042
Home Department:Chemical Engineering and Applied Chemistry
http://compchem.atilim.edu.tr
Detailed CV

Academic Degrees

DegreeFieldUniversityYear
PhD of Science Computational Chemistry University of Erlangen-Nürnberg 2009
Master's of Science Chemical Engineering Hacettepe University 2003
Bachelor's of Science Chemical Engineering Hacettepe University 2000


Academic Titles

DegreeUniversityMonthYear
Asst. Prof. Atilim University March 2013
Postdoctoral Fellow University of Texas at Austin, USA August 2011
Postdoctoral Fellow University of Hawaii at Manoa, USA December 2009


Research Topics

Artificial Neural Networks, Astrochemistry, Astrobiology, Computational Chemistry, Coordination Chemistry, Molecular Modeling, Optimization, Organometallic Chemistry, Pseudo Jahn-Teller Effect, Quantum Mechanical Method Development, Chemical Reaction Modeling and Simulation, Chemical Physics, Conducting Polymers, Design and Modeling of CO2 Absorption Systems, Chemical Process Design and Simulation, Polymer Modeling, Molecular Design, Molecular Engineering, Computational Materials Science, Computational Materials Design, CO2 Capture


Publications

SCI, SCI-E, SSCI and AHCI

Kaya, B; Kayı, H (2017), Design of novel tellurium and selenium containing semiconducting polymers using quantum mechanical tools, Computational and Theoretical Chemistry, 1099, pp. 45-54

Y.-Orhan, Ö; Tankal, H; Kayı, H; Alper, E (2017), Innovative carbon dioxide-capturing organic solvent: Reaction mechanism and kinetics, Chemical Engineering & Technology, 40(4), 737-744

Tankal, H; Y.-Orhan, Ö; Alper, E; Özdoğan, T; Kayı, H (2016), Experimental and theoretical investigation of reaction between CO2 and carbon dioxide binding organic liquids, Turk J Chem, 40, pp. 706-719

Y.-Orhan, Ö; Tankal, H; Kayı, H; Alper, E (2016), Kinetics of CO2 capture by carbon dioxide binding organic liquids: Experimental and molecular modeling studies, International Journal of Greenhouse Gas Control, 49, 379–386

Y-Orhan, Ö; Kayı, H; Alper, E (Editor: Grammelis, Panagiotis) (2016), Kinetics of CO2 capture by carbon dioxide binding organic liquids, Energy, Transportation and Global Warming, Green Energy and Technology, Springer International Publishing Switzerland, DOI 10.1007/978-3-319-30127-3_43, pp. 591-603

Nori-Shargh, D; Hasanzadeh, N; Kayı, H; Rezaeijavid, N (2015), Correlations between hardness, electrostatic interactions and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene and ethoxyethene, Structural Chemistry, 26, 547-554

Kayı, H; Elkamel, A (2015), A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor-acceptor type conjugated polymer, Computational and Theoretical Chemistry, 1054, 38-45

Erdogan Altunoz, D; Kayı, H; Ozalp-Yaman, S (2015), Spectroelectrochemical investigation of nuclease active Pt(II) complexes containing pyrrole oxime, Electrochimica Acta, 158, 333-341

Kayı, H (2014), A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers, Journal of Molecular Modeling, 20:2269, 1-7

Nori-Shargh, D; Mousavi, SN; Kayı, H (2014), Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations, Journal of Molecular Modeling, 20:2249, DOI:10.1007/s00894-014-2249-x

Nori-Shargh, D; Yahyaei, H; Mousavi, SN; Maasoomi, A; Kayı, H (2013), Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6, Journal of Molecular Modeling, 19(6), 2549-2557

Kayı, H; Garcia-Fernandez, P; Bersuker, IB; Boggs, JE (2013), Deviations from Born-Oppenheimer theory in structural chemistry: Jahn-Teller, pseudo Jahn-Teller, and hidden Jahn-Teller effects in C3H3 and C3H3 anion, Journal of Physical Chemistry A, 117(36), 8671-8679

Kayı, H; Bersuker, IB; Boggs, JE (2012), Pseudo Jahn-Teller origin of bending instability of triatomic molecules, Journal of Molecular Structure, 1023, 108-114

Kayı, H; Head, JD; Kaiser, RI (2012), A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid – from water clusters to interstellar ices, Physical Chemistry Chemical Physics, 14, 4942-4958

Kayı, H; Head, JD; Kaiser, RI (2011), A theoretical investigation of the low energy conformers of the isomers glycine and methylcarbamic acid and their role in the interstellar medium, Physical Chemistry Chemical Physics, 13, 15774-15784

Kayı, H; Head, JD; Kaiser, RI (2011), A computational study on the structures of methylamine – carbon dioxide – water clusters: Evidence for the barrier-free formation of the methylcarbamic acid zwitterion in interstellar water ices, Physical Chemistry Chemical Physics, 13, 11083-11098

Kayı, H; Clark, T (2011), AM1* parameters for palladium and silver, Journal of Molecular Modeling, 17, 2585-2600

Kayı, H; Clark, T (2010), AM1* parameters for cobalt and nickel, Journal of Molecular Modeling, 16(1), 29-47

Kayı, H; Clark, T (2010), AM1* parameters for manganese and iron, Journal of Molecular Modeling, 16(6), 1109-1126

Kayı, H (2010), AM1* parameters for gold, Journal of Molecular Modeling, 16, 1029-1038

Kayı, H; Clark, T (2009), AM1* parameters for bromine and iodine, Journal of Molecular Modeling, 15(3), 295-308

Kayı, H; Clark, T (2009), AM1* parameters for vanadium and chromium, Journal of Molecular Modeling, 15(10), 1253-1269

Serbest, K; Kayı, H; Er, M; Sancak, K; Degirmencioglu, I (2008), Ni(II), Cu(II), and Zn(II) Complexes of Tetradentate Schiff Base Containing Two Thiadiazoles Units: Structural, Spectroscopic, Magnetic Properties, and Molecular Modeling Studies, Heteroatom Chemistry, 19(7), 700-712

Kayı, H; Clark, T (2007), AM1* parameters for copper and zinc, Journal of Molecular Modeling, 13(9), 965-979

Kayı, H; Tuncel, SA; Elkamel, A; Alper, E (2005), Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic acid copolymer by an artificial neural network model, Journal of Molecular Modeling, 11(1), 55-60

Kayı, H; Uguzdogan, E; Denkbas, EB; Patir, S; Tuncel SA (2003), Stimuli-responsive properties of aminophenylboronic acid-carrying thermosensitive copolymers, Polymer International, 52(5), 649-657

International Conference Proceedings

Y.-Orhan, Ö; Kayı, H; Alper, E (2015), Kinetics of CO2 capture by carbon dioxide binding organic liquids, Global Conference on Global Warming, GCGW2015, May 24-27, Athens, Greece, Sub. No:61

Kayı, H (2014), Calculation of the band gap of 4,7-di(furan-2-yl)benzo[co][1,2,5]thiadiazole polymer: a DFT approach, Molecular Electronic Structure Workshop MES2014, Amasya, Turkey, September 01-05, page 52

Kayı, H; Garcia-Fernandez, P; Bersuker, IB; Boggs, JE (2014), Origin of Bending Instability of Small Linear Molecules and Deviations from Born-Oppenheimer Theory: pseudo Jahn-Teller Effect, 25th Austin Symposium on Molecular Structure and Dynamics at Dallas, Dallas, Texas, USA, Lecture:10, Page 35

Head, JD; Kayı, H; Kaiser RI (2013), Quantum chemical investigation of amino acid detection and formation in low temperature molecular ices typically present in the Outer Solar System, American Chemical Society, 245th ACS Meeting, New Orleans, USA, PHYS-292

Kayı, H; Bersuker, IB; Boggs, JE (2012), The pseudo Jahn-Teller effect, XXIth International Symposium on the Jahn-Teller Effect, Tsukuba, Japan

Kayı, H; Kaiser, RI; Head JD (2011), Theoretical investigation of the formation of the simple amino acids in extraterrestrial ices, American Chemical Society, Southwest Conference, Austin, USA

Kayı, H; Kaiser, RI; Head, JD (2010), Theoretical investigation of the formation of the simple amino acid glycine and its isomers in extraterrestrial ices: Kuiper belt objects-laboratory studies, models, theory, and observations, Pacifichem2010, Honolulu, Hawaii, USA, 1353

Kayı, H; Clark, T (2009), Parameterization of AM1*, Model(l)ing'09 Conference, Erlangen, Germany

National Conference Proceedings

Özkılınç, Ö; Kaya, B; Kayı, H (2016), Optoelektronik uygulamalar için yeni yarıiletken polimerlerin kuantum mekanik yöntemlerle tasarım ve simülasyonu, 12. Ulusal Kimya Mühendisliği Kongresi, İzmir, pp. 648-653

Tankal, H; Y-Orhan, Ö; Alper, E; Kayı, H (2015), TMBG Organik Çözücüsünün 1-Hekzanol ve 1-Propanol İçerisindeki CO2 Tutma Mekanizmasının DFT Yöntemiyle İncelenmesi, 6. Ulusal Hava Kirliliği ve Kontrolü Sempozyumu, HKK 2015, 07-09 Ekim, İzmir

Tankal, H; Y.-Orhan, Ö; Alper, E; Özdoğan, T; Kayı, H (2015), Quantum mechanical investigation of CO2 capture tendency of two organic solvents, 5. National Physical Chemistry Congress, May 16-19, Konya, S30, page 40

Tankal, H; Y.-Orhan, Ö; Alper, E; Kayı, H (2015), A DFT investigation of CO2 capture properties of organic solvents DBN and TBD inside 1-butanol and 1-propanol, 2. National Computational Chemistry Congress, June 02-05, Kars, S04, page 10

Kayı, H (2014), Computational chemistry and its applications, Amasya University, Mathematics Club and Physics Department - Invited Talk, Amasya

Bavbek, O; Kayi, H; Alper, E (2008), Prediction of drying time in fluidized bed dryer by an artificial neural network model, UKMK-8, Malatya, Turkey

Kayı, H; Elkamel, A; Alper, E (2002), Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic acid copolymer, UKMK-5, Ankara, Turkey

Book Chapters

Kayı, H; Editors: Ayhan, H; Kocum, C (2004), Fluorimetry, Instrumental Analysis Laboratory, Aydan Publishings, Ankara, ISBN:975-98530-0-0 , pp. 29-36

Articles

Özkılınç, Ö; Kaya, B; Kayı, H (2017), Design and simulation of semiconducting polymers for optoelectronic applications by using quantum mechanical tools, Journal of the Turkish Chemical Society, Section:B Chemical Engineering, 1(1), pp. 141-148