Publications

Published journal articles indexed by SCI, SSCI, and AHCI

Antiproliferative activity of platinum(II) and copper(II) complexes containing novel biquinoxaline ligands

El-Beshti H. S., Gercek Z., KAYI H., Yildizhan Y., Cetin Y., Adiguzel Z., et al.

METALLOMICS, vol.16, no.2, 2024 (SCI-Expanded) Sustainable Development

Sustainable Development

Design of a Zr-based metal-organic framework as an efficient fosfomycin carrier: a combined experimental and DFT study

Topuz B., Kayı H., Şahin T., Ersoy F. Ş., Günyaktı A., Karakeçili A.

NEW JOURNAL OF CHEMISTRY, vol.47, no.3, pp.1278-1290, 2023 (SCI-Expanded)

Anticancer investigation of platinum and copper-based complexes containing quinoxaline ligands

El-Beshti H. S., Yildizhan Y., KAYI H., Cetin Y., Adiguzel Z., Gungor-Topcu G., et al.

JOURNAL OF MOLECULAR STRUCTURE, vol.1250, 2022 (SCI-Expanded)

Monodisperse-porous cerium oxide microspheres carrying iridium oxide nanoparticles as a heterogeneous catalyst for water oxidation

HAMALOĞLU K. Ö., Tosun R. B., KAYI H., AKKAŞ KAVAKLI P., KAVAKLI C., Tuncel A.

APPLIED SURFACE SCIENCE, vol.547, 2021 (SCI-Expanded)

Capture of Carbonyl Sulfide by Organic Liquid Mixtures: A Systematic DFT Investigation

Abduesslam M., KAYI H.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol.60, no.3, pp.1366-1374, 2021 (SCI-Expanded)

Monodisperse-porous cerium oxide microspheres as a new support with appreciable catalytic activity for a composite catalyst in benzyl alcohol oxidation

HAMALOĞLU K. Ö., Tosun R. B., Ulu S., KAYI H., KAVAKLI C., AKKAŞ KAVAKLI P., et al.

NEW JOURNAL OF CHEMISTRY, vol.45, no.4, pp.2019-2029, 2021 (SCI-Expanded)

Radicalic cleavage pathway and DNA docking studies of novel chemotherapic platinum agent of 5,6-di-2-ithienyl-2,3-dihydropyrazine

El Hag R., Abdusalam M. M., Acilan C., KAYI H., ÖZALP YAMAN Ş.

POLYHEDRON, vol.170, pp.25-33, 2019 (SCI-Expanded)

Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation

Ozkilinc O., KAYI H.

JOURNAL OF MOLECULAR MODELING, vol.25, no.6, 2019 (SCI-Expanded)

Innovative Carbon Dioxide-Capturing Organic Solvent: Reaction Mechanism and Kinetics

YÜKSEL ORHAN Ö., Tankal H., KAYI H., Alper E.

CHEMICAL ENGINEERING & TECHNOLOGY, vol.40, no.4, pp.737-744, 2017 (SCI-Expanded)

Design of novel tellurium and selenium containing semiconducting polymers using quantum mechanical tools

Kaya B., KAYI H.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1099, pp.45-54, 2017 (SCI-Expanded) Sustainable Development

Sustainable Development

Kinetics of CO2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies

YÜKSEL ORHAN Ö., Tankal H., KAYI H., Alper E.

INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, vol.49, pp.379-386, 2016 (SCI-Expanded)

Kinetics of CO2 Capture by Carbon Dioxide Binding Organic Liquids

YÜKSEL ORHAN Ö., KAYI H., Alper E.

ENERGY, TRANSPORTATION AND GLOBAL WARMING, vol.PartF2, pp.591-603, 2016 (SCI-Expanded)

Experimental and theoretical investigation of the reaction between CO2 and carbon dioxide binding organic liquids

Tankal H., YÜKSEL ORHAN Ö., Alper E., ÖZDOĞAN T., KAYI H.

TURKISH JOURNAL OF CHEMISTRY, vol.40, no.5, pp.706-719, 2016 (SCI-Expanded)

Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene

Hasanzadeh N., Nori-Shargh D., KAYI H., Javid N. R.

STRUCTURAL CHEMISTRY, vol.26, no.2, pp.547-554, 2015 (SCI-Expanded) Sustainable Development

Sustainable Development

Spectroelectrochemical Investigation of Nuclease Active Pt(II) Complexes Containing Pyrrole Oxime

Erdogan D. A., KAYI H., ÖZALP YAMAN Ş.

ELECTROCHIMICA ACTA, vol.158, pp.333-341, 2015 (SCI-Expanded)

A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor-acceptor type conjugated polymer

KAYI H., Elkamel A.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1054, pp.38-45, 2015 (SCI-Expanded)

A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers

JOURNAL OF MOLECULAR MODELING, vol.20, no.6, 2014 (SCI-Expanded)

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

Nori-Shargh D., Mousavi S. N., KAYI H.

JOURNAL OF MOLECULAR MODELING, vol.20, no.5, 2014 (SCI-Expanded)

Deviations from Born-Oppenheimer Theory in Structural Chemistry: Jahn-Teller, Pseudo Jahn-Teller, and Hidden Pseudo Jahn-Teller Effects in C3H3 and C3H3-

KAYI H., Garcia-Fernandez P., Bersuker I. B., Boggs J. E.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.117, no.36, pp.8671-8679, 2013 (SCI-Expanded)

Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of sigma-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6

Nori-Shargh D., Yahyaei H., Mousavi S. N., Maasoomi A., KAYI H.

JOURNAL OF MOLECULAR MODELING, vol.19, no.6, pp.2549-2557, 2013 (SCI-Expanded)

Pseudo Jahn-Teller origin of bending instability of triatomic molecules

KAYI H., Bersuker I. B., Boggs J. E.

JOURNAL OF MOLECULAR STRUCTURE, vol.1023, pp.108-114, 2012 (SCI-Expanded)

A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid-from water clusters to interstellar ices

KAYI H., Kaiser R. I., Head J. D.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol.14, no.14, pp.4942-4958, 2012 (SCI-Expanded)

**AM1*parameters for palladium and silver**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.17, no.10, pp.2585-2600, 2011 (SCI-Expanded)

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

KAYI H., Kaiser R. I., Head J. D.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol.13, no.23, pp.11083-11098, 2011 (SCI-Expanded)

A theoretical investigation of the low energy conformers of the isomers glycine and methylcarbamic acid and their role in the interstellar medium

KAYI H., Kaiser R. I., Head J. D.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol.13, no.35, pp.15774-15784, 2011 (SCI-Expanded)

**AM1*parameters for manganese and iron**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.16, no.6, pp.1109-1126, 2010 (SCI-Expanded)

**AM1*parameters for gold**

JOURNAL OF MOLECULAR MODELING, vol.16, no.5, pp.1029-1038, 2010 (SCI-Expanded)

**AM1*parameters for cobalt and nickel**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.16, no.1, pp.29-47, 2010 (SCI-Expanded)

**AM1*parameters for vanadium and chromium**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.15, no.10, pp.1253-1269, 2009 (SCI-Expanded)

**AM1*parameters for bromine and iodine**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.15, no.3, pp.295-308, 2009 (SCI-Expanded)

Ni(II), Cu(II), and Zn(II) Complexes of Tetradentate Schiff Base Containing Two Thiadiazoles Units: Structural, Spectroscopic, Magnetic Properties, and Molecular Modeling Studies

SERBEST K., KAYI H., Er M., SANCAK K., DEĞİRMENCİOĞLU İ.

HETEROATOM CHEMISTRY, vol.19, no.7, pp.700-712, 2008 (SCI-Expanded)

**AM1*parameters for copper and zinc**

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.13, no.9, pp.965-979, 2007 (SCI-Expanded)

Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic acid copolymer by an artificial neural network model

KAYI H., Tuncel S., Elkamel A., Alper E.

JOURNAL OF MOLECULAR MODELING, vol.11, no.1, pp.55-60, 2005 (SCI-Expanded)

Stimuli-responsive properties of aminophenylboronic acid-carrying thermosensitive copolymers

Uguzdogan E., KAYI H., Denkbas E., Patir S., Tuncel A.

POLYMER INTERNATIONAL, vol.52, no.5, pp.649-657, 2003 (SCI-Expanded)

Articles Published in Other Journals

Theoretical investigation of carbon dioxide capture by aqueous boric acid solution: A termolecular reaction mechanism

BOR DERGİSİ, vol.3, no.1, pp.1-7, 2018 (Peer-Reviewed Journal)

Design and Simulation of Semiconducting Polymers for Optoelectronic Applications by Using Quantum Mechanical Tools

Özkılınç Ö., Kaya B., KAYI H.

Journal of Turkish Chemical Society, Section:B Chemical Engineering, vol.1, no.1, pp.127-134, 2017 (Peer-Reviewed Journal)

Refereed Congress / Symposium Publications in Proceedings

Prediction of Chemical Oxygen Demand from the Chemical Composition of Wastewater by Artificial Neural Networks

Saleh B. A., KAYI H.

1st Iraqi Academics Syndicate International Conference for Pure and Applied Sciences, IICPS 2020, Babylon, Virtual, Iraq, 5 - 06 December 2020, vol.1818

Artificial Neural Network Prediction of Sulfur Content of Diesel fuel from its Physical Properties

Younis Y. M., KAYI H.

2nd International Conference on Sustainable Engineering Techniques (ICSET), Baghdad, Iraq, 6 - 07 March 2019, vol.518

Quantum chemical investigation of amino acid detection and formation in low temperature molecular ices typically present in the Outer Solar System

Head J. D., KAYI H., Kaiser R. I.

245th National Spring Meeting of the American-Chemical-Society (ACS), Louisiana, United States Of America, 7 - 11 April 2013, vol.245

Books & Book Chapters

Kinetics of CO2 capture by carbon dioxide binding organic liquids

YÜKSEL ORHAN Ö., KAYI H., ALPER E.

in: Energy, Transportation and Global Warming, Green Energy and Technology, Panagiotis Grammelis, Editor, Springer International Publishing, pp.591-603, 2016

Fluorimetry

in: Instrumental Analysis Laboratory, Ayhan Hakan, Koçum Cengiz, Editor, Aydan Basımevi, Ankara, Ankara, pp.29-36, 2004