Asst. Prof. Dr. Hakan Kayı - Chemical Engineering and Applied

Asst. Prof. Dr. Hakan Kayı - Chemical Engineering and Applied

Asst. Prof. Dr. Hakan Kayı
Atılım University
Department of Chemical Engineering and Applied Chemistry
Incek Campus, Gölbaşı 06836 Ankara Turkey
Phone
: +90-312-5868846
Fax
: +90-312-5868091
E-mail
: [email protected]
Educational Background
Degree
Field
Dr. rer. nat.
Computational Chemistry
M.S.
B.S.
Chemical Engineering
Chemical Engineering
Institution
University of Erlangen-Nürnberg, Germany
Computer-Chemistry-Center
Hacettepe University, Turkey
Hacettepe University, Turkey
Year
2009
2003
2000
Academic Career
Designation
Assistant Professor
Institution
Year
Atılım University, Turkey
Department of Chemical Engineering and Applied Chemistry
Postdoctoral Research
Associate
University of Texas at Austin, USA
Postdoctoral Research
Associate
University of Hawaii at Manoa, USA
2011-2013
Institute for Theoretical Chemistry
W.M. Keck Research Laboratory in Astrochemistry
Research and Teaching
Assistant
University of Erlangen-Nürnberg, Germany
Research and Teaching
Assistant
Hacettepe University, Turkey
Computer-Chemistry-Center
Chemical Engineering Department
2013-present
2009-2011
2004-2009
2001-2004
1 | Dr. Hakan Kayi
Research Interests & Scientific Background
Molecular modeling, computational chemistry.
Computational/theoretical astrochemistry and astrobiology.
Extreme chemistry in ultra-cold environments.
Kuiper belt objects.
Vibronic interactions, Renner-Teller, Jahn-Teller and Pseudo Jahn-Teller effect on the
structure, dynamics and spectra of the molecules.
Simulation of the reactions between interstellar molecules and their reaction
dynamics on icy grain mantles in the Interstellar Medium (ISM).
Modeling of polymeric structures.
Parameterization of AM1* quantum mechanical, semiempirical molecular orbital
method.
Organometallic and coordination chemistry.
Synthesis, characterization and modeling of stimuli-responsive polymers.
Artificial neural networks.
Projects
The Scientific and Technological Research Council of Turkey (TUBITAK),
Investigation of reaction kinetics and mechanism of carbon dioxide capturing organic
solvents by experimental and molecular modeling methods, Ankara, Turkey, 2014cont. (PI: E. Alper)
W.M. Keck Foundation, NASA Astrobiology Institute, and the University of
Hawaii at Manoa, Kuiper Belt Objects, Hawaii, USA, 2010-2011
(PIs: R.I. Kaiser and J.D. Head)
German Research Foundation (DFG-Deutsche Forschungsgemeinschaft),
Parameterization of AM1* for Redox-Active Metals, Erlangen, Germany, 2006-2009
(PI: T. Clark)
The Scientific and Technological Research Council of Turkey (TUBITAK),
Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic
acid copolymer by an artificial neural network model, Ankara, Turkey, 2002-2003
(PI: E. Alper)
2 | Dr. Hakan Kayi
Memberships
American Chemical Society (USA)
Royal Society of Chemistry (UK)
International Collaborators
Ralf I. Kaiser (NASA Astrobiology Institute, UH, USA)
John D. Head (University of Hawaii, USA)
James E. Boggs (University of Texas at Austin, USA)
Isaac B. Bersuker (University of Texas at Austin, USA)
Timothy Clark (Computer-Chemie-Centrum, Erlangen, Germany)
Davood Nori-Shargh (Azad University, Iran – Washington DC, USA)
Ali Elkamel (University of Waterloo, Canada)
Pablo Garcia-Fernandez (University of Cantabria, Santander, Spain)
Journals Reviewed
The Journal of Physical Chemistry
Journal of Molecular Modeling
International Journal of Environment and Pollution
Environmental Engineering and Management Journal
E-Polymers Journal
Courses Taught
Introduction to Chemical Engineering
Chemical Process Calculations
Mass and Energy Balances in Engineering
Heat and Mass Transfer
Fluid Mechanics
Environmental Pollution
Chemical Computations
3 | Dr. Hakan Kayi
Publications
20. D. Erdogan Altunoz, H. Kayı, S. Ozalp-Yaman, Electrochimica Acta (2015),
158:333-341
Spectroelectrochemical investigation of nuclease active Pt(II) complexes
containing pyrrole oxime
19. H. Kayı*, A. Elkamel, Computational and Theoretical Chemistry (2015) 1054:3845
A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazolebased donor-acceptor type conjugated polymer
18. D. Nori-Shargh, N. Hasanzadeh, H. Kayı, N. Rezaeijavid, N, Structural Chemistry
(2014) DOI: 10.1007/s11224-014-0514-3
Correlations between hardness, electrostatic interactions and thermodynamic parameters
in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene and ethoxyethene
17. H. Kayi*, J. Mol. Model. (2014) 20:2269.
A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its
oligomers
16. D. Nori-Shargh, S. N. Mousavi, H. Kayi*, J. Mol. Model. (2014) 20:2249
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
15. H. Kayi, P. Garcia-Fernandez, I.B. Bersuker, J.E. Boggs, J. Phys. Chem. A (2013)
117(36):8671-8679
Deviations from Born-Oppenheimer theory: Jahn-Teller, pseudo Jahn-Teller and hidden
pseudo Jahn-Teller effects in C3H3 and C3H3‾
14. D. Nori-Shargh, H.Yahyaei, S. N. Mousavi, A. Maasoomi, H. Kayi*, J. Mol. Model.
(2013) 19(6):2549-2557;
Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density
functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6 dimers
13. H. Kayi, I.B. Bersuker, J.E. Boggs, J. Mol. Struct. (2012) 1023:108-114;
Pseudo Jahn-Teller explanation of bending instability of triatomic molecules
12. H. Kayi, R.I. Kaiser, J.D. Head, Phys. Chem. Chem. Phys. (2012) 14:4942-4958;
A theoretical investigation of the relative stability of hydrated glycine and
methylcarbamic acid: from water clusters to interstellar ices
11. H. Kayi, R.I. Kaiser, J.D. Head, Phys. Chem. Chem. Phys. (2011) 13(35): 1577415784;
A theoretical investigation of the low energy conformers of the isomers glycine
and methylcarbamic acid and their role in the interstellar medium
4 | Dr. Hakan Kayi
10. H. Kayi, R.I. Kaiser, J.D. Head, Phys. Chem. Chem. Phys. (2011) 13(23):1108311098; (“Front Cover Article”)
A computational study on the structures of methylamine–carbon dioxide–water
clusters: evidence for the barrier free formation of the methylcarbamic acid
zwitterion (CH3NH2+COO‾) in interstellar water ices
9. H. Kayi, T. Clark, J. Mol. Model. (2010) 16:1109-1126;
AM1* parameters for manganese and iron
8. H. Kayi, T. Clark, J. Mol. Model. (2010) 16:29-47;
AM1* parameters for cobalt and nickel
7. H. Kayi, T. Clark, J. Mol. Model. (2009) 15:1253-1269;
AM1* parameters for vanadium and chromium
6. H. Kayi, T. Clark, J. Mol. Model. (2009) 15:295-308;
AM1* parameters for bromine and iodine
5. K. Serbest, H. Kayi*, M. Er, K. Sancak, I. Degirmencioglu, Heteroatom Chemistry
(2008) 19(7):700-712;
Ni(II), Cu(II) and Zn(II) complexes of tetradentate schiff base containing two
thiadiazoles units: structural, spectroscopic, magnetic properties and molecular
modeling studies
4. H. Kayi, T. Clark, J. Mol. Model. (2007) 13:965-979;
AM1* parameters for copper and zinc
3. H. Kayi*, A. Elkamel, S.A. Tuncel, E. Alper, J. Mol. Model. (2005) 11:55-60;
Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic
acid copolymer by an artificial neural network model
2. H. Kayi*, “Fluorimetry”, Instrumental Analysis Laboratory, Editors: H. Ayhan &
C. Kocum (2004) 29-36; ISBN:975-98530-0-0, Aydan Publishings, Ankara.
1. E. Uguzdogan, H. Kayi, E.B. Denkbas, S. Patir, A. Tuncel, Polymer International
(2003) 52(5):649-657;
Stimuli-responsive
properties
of
aminophenylboronic
acid-carrying
thermosensitive copolymers
(* corresponding author)
5 | Dr. Hakan Kayi
Conferences & Presentations
Molecular Electronic Structure Workshop MES2014, Amasya, Turkey,
September 01-05, 2014, “Calculation of the band gap of 4,7-di(furan-2yl)benzo[co][1,2,5]thiadiazole polymer: a DFT approach”, page 52
25th Austin Symposium on Molecular Structure and Dynamics, Dallas, TX,
USA, March 1-4, 2014. “Origin of bending instability of small linear molecules and
deviations from Born-Oppenheimer theory: pseudo Jahn-Teller Effect” Lecture
No:10, page 35 (Invited Speaker)
American Chemical Society, 245th ACS Meeting, New Orleans, LA, USA,
April 7-13, 2013. “Quantum chemical investigation of amino acid detection and
formation in low temperature molecular ices typically present in the Outer Solar
System” Session: Physical Chemistry, Presentation No: PHYS-292
XXIth International Symposium on the Jahn-Teller Effect, Tsukuba, Japan,
August 26-31, 2012. “The origin of bending instability of triatomic molecules:
pseudo Jahn-Teller effect”, Presentation No: P23
American Chemical Society Southwest Meeting, Austin, TX, USA, November
9-12, 2011. “Theoretical investigation of the formation of the simple amino acids in
extraterrestrial ices” Session: Physical Chemistry, Presentation No: SWRM-571
Pacifichem 2010, Honolulu, HI, USA, December 15-20, 2010. “Theoretical
investigation of the formation of the simple amino acid glycine and its isomers in
extraterrestrial ices”, Session: Kuiper Belt Objects-Laboratory Studies, Models,
Theory, and Observations, Presentation No:1353
Model(l)ing’09 Conference, Erlangen, Germany, September 6-11, 2009.
“Parameterization of AM1*”
UKMK-8 (National Chemical Eng. Congress), Malatya, Turkey, August 2629, 2008. “Prediction of drying time in fluidized bed dryer by an artificial neural
network model”
Darmstadt Molecular Modeling Workshop, Erlangen, Germany, April 29-30,
2008. “Parameterization of Bromine and Iodine for AM1*”
6 | Dr. Hakan Kayi
Darmstadt Molecular Modeling Workshop, Erlangen, Germany, May 15-16,
2007. “Parameterization of Zinc for AM1*”
Darmstadt Molecular Modeling Workshop, Erlangen, Germany, May 23-24,
2006. “Parameterization of Copper for AM1*”
DFG - Graduate College GK-312: Homogeneous and Heterogeneous Electron
Transfer Symposium, Veilbronn, Germany, 2004. “Parameterization of new
elements for AM1*”
UKMK-5 (National Chemical Eng. Congress), Ankara, Turkey, September 25, 2002. “Prediction of lower critical solution temperature of N-isopropylacrylamideacrylic acid copolymer by an artificial neural network model”
7 | Dr. Hakan Kayi