COMPUTATIONAL CHEMICAL ENGINEERING RESEARCH LABORATORY

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

BOR DERGİSİ, vol.3, no.1, pp.1-7, 2018 (TRDizin)

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, Scopus)

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, Scopus) Sustainable Development

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)

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, Scopus)

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, Scopus, TRDizin)

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, Scopus)

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, Scopus) Sustainable Development

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

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

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, Scopus)

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

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

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

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, vol.20, no.5, 2014 (SCI-Expanded, Scopus)

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, Scopus)

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, Scopus)

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, Scopus)

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, Scopus)

**AM1*parameters for palladium and silver**

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

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, Scopus)

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, Scopus)

**AM1*parameters for manganese and iron**

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

**AM1*parameters for gold**

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

**AM1*parameters for cobalt and nickel**

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

**AM1*parameters for vanadium and chromium**

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

**AM1*parameters for bromine and iodine**

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

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, Scopus)

**AM1*parameters for copper and zinc**

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

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, Scopus)

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, Scopus)

Papers Published in Refereed Scientific Meetings

Parameterization of Zinc for AM1

21th Darmstadter Molecular Modeling Workshop, Erlangen, Germany, 15 - 16 May 2007, pp.71, (Summary Text)

Kinetics of CO2 capture by carbon dioxide binding organic liquids

YÜKSEL ORHAN Ö., KAYI H., ALPER E.

Global Conference on Global Warming, GCGW2015, Atina, Greece, 24 - 27 May 2015, (Full Text)

Carbonyl sulfide capture by organic solvents: a pure density functional theory approach

Abduesslam M., KAYI H.

XV. International Conference on Chemical and Environmental Engineering, ICCEE2021, Dubai, United Arab Emirates, 6 - 07 May 2021, vol.1, pp.260-267, (Full Text)

İLAÇ ENDÜSTRİSİNDE KULLANILAN AKIŞKAN YATAKLIKURUTUCUNUN YAPAY SİNİR AĞI İLE MODELLENMESİ VEKURUTMA SÜRESİNİN TAHMİNİ

Bavbek O., KAYI H., Alper E.

8. Ulusal Kimya Mühendisliği Kongresi, Malatya, Turkey, 26 - 29 August 2008, (Full Text)

Effect of chalcogen atoms on the semiconductive properties of chalcogendiazoloquinoxaline-containing polymers

KAYI H., Uyanık E.

2nd International Natural Science, Engineering and Material Technologies Conference, NEM2022, Kırklareli, Turkey, 15 September 2022, (Summary Text)

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, (Full Text)

A DFT Investigation of the Electronic Band Gap of 4,7-Bis(2,3-dihydrothieno[3,4-b]-1,4-dioxin-5-yl)benzo[2,1,5]-oxadiazole

Advanced Electronic Structure Methods in Condensed Matter Physics, ESCOMP-2019, Lausanne, Switzerland, 8 - 10 July 2019, pp.25, (Summary Text)

The origin of bending instability of triatomic molecules: pseudo Jahn-Teller effect

KAYI H., Bersuker I., Boggs J.

XXIth International Symposium on the Jahn-Teller Effect, Tsukuba, Japan, 26 - 31 August 2012, (Summary Text)

Design of the donor-acceptor-donor type semiconductingpolymer 4,7-di(furan-2-yl)benzo[c]telluradiazole by density functional theory

5th International Conference on Computation for Science andTechnology, ICCST-2018, Antalya, Turkey, 23 - 26 September 2018, pp.46, (Summary Text)

Origin of Bending Instability of Small Linear Molecules and Deviations from Born Oppenheimer Theory pseudo Jahn Teller Effect

KAYI H., Garcia Fernandez P., Bersuker I., Boggs J.

25th Austin Symposium on Molecular Structure and Dynamics at Dallas, Dallas, United States Of America, 1 - 04 March 2014, pp.35, (Summary Text)

Theoretical investigation of the formation of the simple amino acids in extraterrestrial ices

KAYI H., Kaiser R., Head J.

American Chemical Society, 67th ACS Southwest Meeting (SWRM2011), Austin, United States Of America, 9 - 12 November 2011, (Summary Text)

TMBG Organik Çözücüsünün 1-Hekzanol ve 1-Propanol İçerisindeki CO2 Tutma Mekanizmasının DFT Yöntemiyle İncelenmesi

TANKAL H., YÜKSEL ORHAN Ö., ALPER E., KAYI H.

6. Ulusal Hava Kirliliği ve Kontrolü Sempozyumu, HKK 2015, İzmir, Turkey, 7 - 09 October 2015, pp.750-754, (Full Text)

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, (Full Text)

İki Organik Çözücünün CO2 Tutma Eğilimlerinin Kuantum Mekanik Yöntemlerle İncelenmesi

Tankal H., Yüksel Orhan Ö., Alper E., ÖZDOĞAN T., KAYI H.

5. Fiziksel Kimya Kongresi, Konya, Turkey, 16 - 19 May 2015, (Summary Text)

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

KAYI H., Kaiser R., Head J.

Pacifichem 2010, International Chemical Congress of Pacific Basin Societies, Honolulu, United States Of America, 15 - 20 December 2010, (Summary Text)

YAPAY SİNİR AĞLARI MODELİ İLE N İZOPROPİLAKRİLAMİD AKRİLİK ASİT KOPOLİMERİNİN ALT KRİTİK ÇÖZELTİ SICAKLIĞININ TAHMİNİ

KAYI H., Elkamel A., Alper E.

5. Ulusal Kimya Mühendisliği Kongresi, Ankara, Turkey, 2 - 05 September 2002, (Full Text)

Parameterization of Copper for AM1

20th Darmstadter Molecular Modeling Workshop, Erlangen, Germany, 23 - 24 May 2006, pp.85, (Summary Text)

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, 1 - 05 September 2014, pp.52, (Summary Text)

Theoretical investigation of electronic properties of the 4,7-bis(2,3-dihydro-seleno[3,4-b]-1,4-dioxin-5-yl) benzo[2,1,5]-selenadiazole conjugated polymer

International Computational Science Congress, CSC-2018, Amasya, Turkey, 26 - 28 October 2018, pp.54, (Summary Text)

Design of thiophene and thiadiazoloquinoxaline containing semiconducting polymer

34th Molecular Modeling Workshop Erlangen, Erlangen, Germany, 17 - 19 February 2020, vol.1, pp.79, (Summary Text)

Theoretical investigation of electronic properties of theethylenedioxyselenophene containing donor-acceptor-donor type conjugated polymer

12th Chemical Physics Congress, CPC-XII, Karabük, Turkey, 12 - 13 October 2018, pp.83, (Summary Text)

Effect of chalcogendiazole groups on the conductive properties of EDOT containing polymers

34th Molecular Modeling Workshop Erlangen, Erlangen, Germany, 17 - 19 February 2020, vol.1, pp.41, (Summary Text)

Dietanol amin çözeltisi ile karbonil sülfitin yakalanması

Hadia A., KAYI H.

3. Hesaplamalı Kimya Kongresi, HKK2017, Ankara, Turkey, 12 - 14 October 2017, pp.9, (Summary Text)

DBN ile TBD organik çözücülerinin 1-Butanol ve 1-Propanol içerisindeki CO2 tutma eğilimlerinin DFT yöntemleriyle incelenmesi

TANKAL H., YÜKSEL ORHAN Ö., ALPER E., KAYI H.

2. Ulusal Hesaplamalı Kimya Kongresi, Kars, Turkey, 2 - 05 June 2015, pp.10, (Summary Text)

Design of the tellurium-containing semiconducting polymers

KAYI H., Özkılınç Ö.

33rd Molecular Modeling Workshop Erlangen, Erlangen, Germany, 8 - 11 April 2019, pp.45, (Summary Text)

Optoelektronik uygulamalar için yeni yarıiletken polimerlerin kuantum mekanik yöntemlerle tasarım ve simülasyonu

Özkılınç Ö., Kaya B., KAYI H.

12. Ulusal Kimya Mühendisliği Kongresi, UKMK 2016, İzmir, Turkey, 23 - 26 August 2016, (Full Text)

Bazı yeni oksadiazol içeren yarıiletken polimerlerin DFT iletasarımı ve simülasyonu

13. Ulusal Kimya MühendisliğiKongresi, UKMK-2018, Van, Turkey, 3 - 06 September 2018, pp.5830, (Summary Text)

Parameterization of AM1

Model(l)in 09, Erlangen, Germany, 6 - 11 September 2009, pp.47, (Summary Text)

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, (Summary Text)

Parameterization of Bromine and Iodine for AM1

22th Darmstadter Molecular Modeling Workshop, Erlangen, Germany, 29 - 30 April 2008, pp.64, (Summary Text)

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