Department of Materials Science and Engineering University of Ioannina School of Engineering
 
 
foto-header
You are here: Home > Department > Personnel > Faculty > D. K. Papayannis
PHOTO Demetrios K. Papayannis
Associate Professor

LOCATION MSE Building, 1st floor
EMAIL dpapagia@uoi.gr
PHONE (+30)-265100-9003 (Office)
PHONE (+30)-265100-9059 (Lab)
Academic Titles
Educational & Professional Experience
Teaching Activities in the Department
Research Interests
Representative Publications

Academic Titles
  • Diploma of Physics, University of Ioannina, Greece (1982)
  • Ph.D. of Chemistry, University of Ioannina, Greece (2000)
Educational & Professional Experience
  • Post Doctoral appointment at the Chemical Physics Laboratory, Department of Chemistry, University of Ioannina (1999-2000)
  • Responsible for the organization-operation of the Chemical Physics Laboratory and of the Materials Characterization Laboratory I (2000-2002)
  • Assistant Professor with contract, (according to the Greek law 407/1980), in the Department of Materials Science and Engineering, University of Ioannina, Greece (2002-2004)
  • Lecturer with contract, (according to the Greek law 407/1980), in the Department of Materials Science and Engineering, University of Ioannina, Greece (2004-2007)
  • Assistant Professor with contract, (according to the Greek law 407/1980), in the Department of Materials Science and Engineering, University of Ioannina, Greece (2007-2009)
  • HPC- Europa Visitor programme on high performance Computing, CINECA (Bologna), August 2007
  • Assistant Professor, (FEK 983/ Γ/25-07-14), in the Department of Materials Science and Engineering, University of Ioannina, Greece (2009-2016)
  • Associate Professor, (FEK B 225 /31.1.2017), in the Department of Materials Science and Engineering, University of Ioannina, Greece (2017-2019)
Teaching Activities in the Department
  • Teaching of the "Physical Chemistry I and II"
  • Teaching of the "Chemical applications of Group Theory"
  • Supervision of the "Physical Chemistry Laboratory"
  • Co-teaching and operation of the "Materials Characterization Lab. I"
  • Author of a book entitled "Physical Chemistry laboratory exercises"
  • Author of a book entitled "Chemical applications of Group Theory"
  • Author of a book entitled " Techniques Materials Characterization "
  • Author of a book entitled "Notes Physical Chemistry II (quantum Chemistry)"
Research Interests
  • Theoretical study conversion reactions on zeolites model clusters and catalytic reactions simulation with ONIOM methodology
  • Ab Initio investigation of the potential energy surface (PES) in molecular systems
  • MP2 and DFT methodology for studying the degradation of oxidized PAH radicals
  • Dynamics and kinetic study of the reactions using conventional transition state theory
  • Application of MP2 and DFT methodology for the modeling and theoretical study of oxidized GO graphene and glasses
  • Multi-scale calculations in the study of drug adsorption in mesoporous materials (MCM-41)
  • Supervision of diploma works
  • ‘’The effect of chemical modification protonated zeolite in catalytic power (theoretical approach with the ONIOM methodology)’’, J. Tinas, 2016.
  • "Theoretical investigation of the mechanism of hydrolysis of dimethyl ether (DME) in methanol over modified zeolite (H-FAU) ", V. Katsaros, 2017
  • "Quantum mechanical study of intermolecular interactions between zeolite and aspirin", G. Papaspirou 2013
  • " Study of adsorption of Cu2+ metal cations in zeolites and mesoporous silicate materials", Ioannou Giannakis, 2014
  • "Theoretical investigation of the Mechanism of adsorption and decomposition of methanothiol (CH3SH) on the surface of protonated (H-ZSM-5) zeolites", Nena Mavridou, 2014
  • " Quantum mechanical study of the catalytic decomposition of ethanol within the pores of zeolite materials ", Strezou Maria, 2017
  • " Adsorption of alcohols on modified surfaces of zeolite materials. A theoretical approach based on the ONIOM methodology, Κ. Katsouras, 2018
  • "Theoretical Study of the Adsorption of carbon monoxide on Alkali-Exchanged Zeolites, X-FAU (X=H, Li, Na) ", Μanikas Dimos, 2019
  • "Adsorption of thiophene, benzothiophene and benzothiophene on Y zeolite surface", Zarogiannis Panagiotis, 2019
  • Supervision of Masters theses (Msc) juries
  • "Theoretical study of the adsorption of chlorinated phenols in zeolite materials", Nikolaos Tsolakis 2016
  • " Quantum mechanical study of the effect of water molecules on the enthalpy of adsorption of aspirin and ibuprofen on the surface of protonated zeolites, Theodoros Giotitsas (submitted) 2020
  • "Theoretical Study on the Hydrolysis of Dimethyl sulfide (DMS) over H-FAU", K. Katsouras 2020 (in preparation)
  • Supervision of PhD juries
  • "Theoretical and experimental study of structure and properties of phosphate glasses with transition elements", Christina Gioti 2020
  • Participation in Masters theses (MSc) Juries
  • "Environmental actions during degradation of chloronitromethaniou (CH2ClNO2). Computational study of the catalytic role of water in the activity of natural waters", Tsiaras, 2012
  • "Theoretical Kinetic study of the Atmospheric System of di-and tri-chloromethane with the hydroxyl radical", G. Karfakis 2013
  • "Environmental effects during degradation of chloronitromethane (CH2ClNO2). Computational study of the catalytic role of water in its activity in natural waters", Ch. Tsiaras, Department of Chemistry, 2012
  • "Theoretical kinetic study of the atmospheric system of Dichloromethane-Trichloromethane, CH2Cl2-CHCl3 with the Hydroxyl radical, * OHI, George Karfakis, Department of Chemistry, 2013
  • "Theoretical study of the dynamic energy surface of the reactive atmospheric system ClOO * + NO * ", Divanis Spyridon, Department of Chemistry, 2016
  • "Computational simulation of the metolachlor degradation mechanism in the environment to cyclic derivatives with HCl" excretion. George Rossos, Department of Chemistry, 2014
  • "Quantum mechanical investigation of the charge transfer complexes of the chalcogenone 3-methyl-1,3-thiazolidin-2-thione with I2, Br2, Cl2, IBr and ICl", Nikolaos Katevas, Department of Chemistry, 2016
  • "Theoretical study of structure-action and molecular binding of non-steroidal anti-inflammatory drugs", Mikra Chrysoula, 2016
  • "Composition and bioactivity study of boron phosphate glasses", Gioti Christina, 2014
  • "Theoretical study of the adsorption of chlorinated phenols in zeolite materials", Tsolakis Nikolaos, 2016
  • "Chemical modification of fly ash and its incorporation into polymeric matrices to create new composite materials υ, Skoura Eva, 2017
  • "Determination of calcification capacity of new glasses, designed based on the mica-wollastonite system, by experimental mineralogical study of the mineralization process that takes place on their surface in simulated chemical conditions of the human body, Olga Giza, 2017
  • "Modified Bioactive glasses based on the Bioglass 45S5" texture, Anastasia Polymerou, 2018
  • "Preparation and study of alkaline earth boron phosphate glasses with Ga2O3" additive, Ananiadou Antonella, 2018
  • Participation in PhD Juries
  • "The role of the solvents in the formulation of the peptides. A study of interaction of H2O and DMSO with model compounds, amino acids and their derivates", P. G. Τakis, 2012, Ioannina
  • "Quantum mechanical study of the properties polynuclear molecular magnetic materials based on transition metals, T. D. Τzima, 2012, Ioannina
  • "Ionic Liquid porous material & membranes for gas separation application", O. Vangeli, (2013) Ioannina
  • "The role of solvents in the formation of peptides: Study of the interaction of H2O and DMSO with model compounds, amino acids and their derivatives", Panteleimon G. Takis, 2012. (Department of Biological Applications P.I.)
  • "Quantum mechanical study of the properties of multinuclear molecular magnetic materials based on transition metals μέ. Th. D. Tzima, 2012. (Department of Chemistry P.I.)
  • ''Ionic Liquid modified porus materials & membranes for gas separation application '' 'Olga Vangeli, 2013. (TMEY)
  • ''Transfer of photo-Fries of dichromophoric benzyl silicate derivatives and fluorenyl silicate systems, Photophysical Photochemistry, and theoretical study '', Maria Arabia, 2014. (Department of Chemistry)
  • ''Design, synthesis and study of new systems of phosphates, boron glasses and glass ceramics of high chemical stability", Anastassopoulou Maria, 2015. (TMEY)
  • ''Study of reactions of free radicals CCN, with alkalis", Tsolaki Matina, 2015. (Department of Chemistry)
  • ''Construction and characterization of biodegradable histotechnological scaffolds for the reception of left ventricular remodeling after acute myocardial infarction '', Eleonora Barka, 2016. (TMEY)
  • ''Study of the energy surface of silicon oxide '' Olga Falagara, 2017. (Department of Chemistry)
Representative Publications
  • Publications in peer reviewed journals
  • My research project is summarized in 35 published papers in international journals, 2 works submitted for publication, 2 in preparation, 10 conferences and 15 short presentations (posters)
  • "Ab Initio calculations for (BrO)2 system and quasiclassical dynamics study of BrO self reaction" D. Papayannis, A. M. Kosmas, V. S. Melissas Chem. Phys. 243 (1999 ) 249-262
  • "Quasiclassical trajectory studies on the gas-phase BrO self reaction" D. K. Papayannis and A. M. Kosmas Can. J. Chem Vol. 79, (2001) 1940-1945
  • "Quantum Mechanical studies on the BrO + ClO reaction" D. Papayannis, A. M. Kosmas and Vasilios S. Melissas, J. Phys. Chem. A (2001) 105, 2209-2215
  • "Quantum Mechanical and RRKM studies of the reactions CH3 + ClO → CH3O + Cl and CH3O + Cl → H2CO + HCl "D. Papayannis, E. Drougas and A.M. Kosmas , Chem. Phys. 276 (2002) 15-23
  • "Α quantum mechanical study of the structure, vibrational spectra and relative energetic of XOOI, XIO2 and XOIO (X=Cl, Br, I) isomers" D.K. Papayannis, V.S. Melissas, A.M. Kosmas, Chem. Phys. Letters 349 (2001) 299-306
  • "Quantum Mechanical and kinetic studies of the reaction of methyl radicals with chlorine molecules", D.K. Papayannis, Ε. Drougas and A.M. Kosmas, J. Phys. Chem. A 2002, 106, 6339-6345
  • "Quantum mechanical and kinetic studies of the reaction CH3 + Br2 → CH3Br + Br ", D. Papayannis, E. Drougas and A.M. Kosmas , Theochem 623 (2003) 211-219
  • "Quantum mechanical studies of IOX and XIO triatomics (X = Cl, Br, I)", D.K. Papayannis, V.S. Melissas and A.M. Kosmas, Chem. Phys. Lett. 363 (2002) 99-105
  • "Quantum mechanical and RRKM studies of decomposition channels of CH3OBr and BrCH2OH", D.K. Papayannis, E. Drougas and A.M. Kosmas , Chem. Phys. 282 (2002) 305 – 314
  • "Quantum Mechanical studies of IOOX (X=Cl, Br, I) peroxides and relative stability ordering of their isomers", V.S. Melissas D.K. Papayannis, and A.M. Kosmas, Theochem 626 (2003) 263-269
  • "Quantum Mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction", D. K. Papayannis, V. S. Melissas and A.M. Kosmas, Phys. Chem. Chem. Phys., 2003, 5, 2976-2980
  • "Theoretical structural and stability studies of XClO2 and XBrO2 molecules (X=H, HO, CH3, CH3O, Cl, Br, I)", Α.Μ. Κοsmas, E. Drougas, D.K. Papayannis, MATCH Communications in Mathematical and in Computer Chemistry 2005, 53, 261-268
  • "Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides", D. K. Papayannis and A.M. Kosmas, Molecular Physics, 2004, 102, 789-795
  • "Quantum Mechanical characterization of INO3 isomers", D.K. Papayannis, and A.M. Kosmas, Chem. Phys. Lett. 2004, 398, 75-81
  • "An ab initio dynamics study and kinetic calculation of reaction hydrogen abstraction by OH (2Π) radical from CH3Cl", T. D. Tzima, D. K. Papayannis, V. S. Melissas Chem. Phys., 2005, 312, 169-176
  • "The conformational potential energy surfer of IOONO and the isomerization and decomposition processes", D.K. Papayannis, and A.M. Kosmas, Chem. Phys., 315 (2005) 251-258
  • "Theoretical kinetic study of the CH3Br+OH atmospheric system", T. D. Tzima, Κ. D. Papavasileiou, D. K. Papayannis, V. S. Melissas Chem. Phys. 324 (2006) 591 – 599
  • ΄Ab Initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X=Cl, Br, I)", D. K. Papayannis, and A. M. Kosmas, Mol. Physics, vol. 104, No. 15, 10 August 2006, 2561-2567
  • "Τheoretical investigation of the mechanism of the reaction IO + NO → I + NO3", D. K. Papayannis, A. M. Kosmas, Chem. Phys. Lett. 432 (2006) 391-39
  • "Computational Studies on Dihalogen Complexes of N-methyl Imidazoline-2-thione and N-methyl Imidazolidine-2-thione", A.M. Kosmas and D.K. Papayannis, Vol. 2 Part A, (2007) 72-75, Computation in Modern Science and Engineering, Proceedings of the International Conference on Computational Methods in Science and Engineering 2007
  • "Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I2, IBr and ICl", Demetrios K. Papayannisa, A. Mylona Kosmasb, Journal of Molecular Structure, Theochem 851 (2008) 175-182
  • "Computational characterization of the charge-transfer and T-shaped molecular complexes of N-methyl imidazoline-2-thione and N-methyl imidazolidine-2-thione with the dihalogens Br2 and I2", A. Mylona Kosmasa , D. K. Papayannis,b , Molecular Simulation, 2009, 1-9
  • "Α Computational study of ethyl chloride conversion reactions catalyzed by acidic zeolites" D. K. Papayannis, and A. M. Kosmas, Journal of Molecular Structure, Theochem 957 (2010) 47-54
  • "Theoretical enthalpies of formation and structural characterization of halogenated nitromethanes and isomeric halomethyl nitrites", A. M. Kosmas, A. Ntivas, S. Liaska, D. K. Papayannis, Chemical Papers 66 (12) 1157-1165 (2012)
  • "Theoretical adsorption enthalpies of alkyl chlorides in acidic zeolite catalysts", D. K. Papayannis*, and A. M. Kosmas, Reaction Kinetics, Mechanisms and Catalysis (accepted) (2013)
  • "A computational study of the water-catalyzed reaction of chlonitromethane with the OH radical", A.M. Kosmas,a* Demetrios K. Papayannis,b Evangelos Tsiarasa, Computational and Theoretical Chemistry 1019 (2013) 18–22
  • ‘The catalytic role of the water or acidic zeolite in the oxidation of BrCH2OH. A theoretical study’, D. K. Papayannis, A. M. Kosmas, Chem Phys 479 (2016) 53–62
  • ‘Investigation of bromine atom transfer mechanism from an alkylbromide molecule to an O-bonded alkyl group in a FAU zeolite by the ONIOM method’ , D.K. Papayannis, K.D. Papavasileiou, V.S. Melissas, Microporous and Mesoporous Materials 226 (2016) 1-9
  • ‘Theoretical adsorption enthalpies of alkyl chlorides in acidic zeolite catalysts’, D. K. Papayannis, A. M. Kosmas, Reac Kinet Mech Cat. DOI 10.1007/s11144-013-0654-2 (2014)
  • ‘Adsorption enthalpies of alkyl halides in a FAU acidic zeolite investigated by the ONIOM2 method’, D. K. Papayannis, A. M. Kosmas, Journal of Theoretical and Computational Chemistry Vol. 14, No. 5 (2015)
  • "Structural and Theoretical Study of Strontium Borophosphate Glasses Using Raman Spectroscopy and ab Initio Molecular Orbital Method", M. Anastasopoulou, K. C. Vasilopoulos, D. Anagnostopoulos, I. Koutselas, D. K. Papayannis, and M. A. Karakassides, J. Phys. Chem. B, 2017, 121 (17), pp 4610–4619
  • "Computational study of the hydrogen bonding interactions in the [CH2XNO2_H2O] clusters (X=H, F, Cl, Br, I)", Z. Salta, D. K. Papayannis, Agnie M. Kosma, Computational and Theoretical Chemistry 1115 (2017) 63–68
  • "Computational study of ethanethiol conversion reactions catalyzed by acidic zeolites", D.K. Papayannis*, A.M. Kosmas, N. Tsolakis, Microporous and Mesoporous Materials 262 (2018) 59–67
  • "Optimization of the concentration of Ca2+ ions in alginate hydrogel used for injection in myocardium after acute infarction", E. Barka, D. K. Papayiannis, Th. M. Kolettis, S. Agathopoulos, Journal of Biomedical Materials Research Part B: Applied Biomaterials 8 (2018) 000–000
  • "Αtmospheric degradation of the peroxy radical CF3OCH2OO. A computational study of the reactions with HO2 and NO", Zoi Salta, Demetrios K. Papayannis, Antonija Lesar, Agnie M. Kosmas, Computational and Theoretical Chemistry 1163 (2019) 112510
  • "Quantum mechanical study of the GO oxidation mechanism", D. K. Papayannis, K. D. Papavasileiou and V. S. Melissas, Microporous and Mesoporous Materials 226 (submitted) 2020
  • "Adsorption of alcohols on Ti and P modified Y zeolites by ONIOM methodology", D.K. Papayannis, A.M. Kosmas, N. Tsolakis, Ch. Gioti. (submitted) 2020
  • "Comparative study of various carbon nanostructures as efficient drug release systems of ibuprofen", D.Gournis, P.Zygouri D.Papayannis (In preparation)
  • "Theoretical study of the adsorption of aspirin and ibuprofen molecules on the zeolite surface and the effect of water on their release", D. K. Papayannis, V. S. Melissas (in preparation)
  • Presentations in Conferences
  • "Theoretical study Chemical dynamics of the dimerization reactions of oxygen-halogenated radicals ΟΧ (Χ = Br, Cl )", D. K. Papayannis and A. M. Kosmas, 16ο National Conference of Chemistry, Athens 4-8 Dec. 1995
  • "Simulation of the rate constant of the gas phase Br-O self reaction based on the molecular collisions theory", D. K. Papayannis and A. M. Kosmas, 17th National Conference of Chemistry, Patra 1-5 Dec. 1996
  • "Mechanism of the self reactions ΟΧ (Χ = Br, Cl ) radicals, and its importance in atmospheric chemistry", D. K. Papayannis and A. M. Kosmas, 3rd National Conference of Chemistry, Ioannina 25 & 26 September 1997
  • "Mechanism of the self reactions ΟΧ (Χ = Br, Cl ), radicals and its importance in atmospheric chemistry", D. K. Papayannis, Ε. Drougas and Α. Μ. Kosmas, 4th Fgips meeting in Inorganic Chemistry, Corfu 14 - 18 October, 1997
  • "Quantum mechanical study of CH3 + ClO and CH3O + Cl, reactions, and RRKM calculations of the rate constant", D. K. Papayannis, Ε. Drougas and Α. Μ. Kosmas, 4th Conference of Chemistry, Ioannina 16–18 May, 2001
  • "Theoretical study of the polyoxides isomers (ΙClO3) and (IBrO3)", D. K. Papayannis and A. M. Kosmas, 8th Conference of Chemistry Greece–Cyprus 10-13 Dec. 2004
  • "Quantum Mechanical and RRKM studies of the decomposition channels of CH3OX (X=F,Cl,Br) compounds", E. Drougas, D.K. Papayannis and A.M. Kosmas, 17th International Symposium on Gas Kinetics, 24 – 29/8/2002, Essen, Germany
  • "Decreasing energy effects in the reactions of methyl radicals with halogen molecules", D.K. Papayannis, E. Drougas and A.M. Kosmas, 3rd International Conference of the Chemical Societies of South – East European Countries, Bucharest, Romania, 22-25 Sept. 2002
  • "Direct dynamics study for atmospheric reactions" D.K. Papayannis and V. S. Melissas, 4th International Conference of the Chemical Societies of South – East European Countries, Belgrade, 18-21 July, 2004
  • "The conformational potential energy surface and the isomerization and decomposition processes of (INO3) isomers", A.M. Kosmas, D.K. Papayannis, 19th International Symposium on Gas Kinetics, July 22-27, 2006 – Orleans, France
  • "Direct Dynamics Study for Atmospheric Reactions", D. K. Papayannis and V. S. Melissas, Symposium A
  • "Computational Studies on Dihalogen Complexes of N-methyl Imidazoline-2-thione and N-methyl Imidazolidine-2-thione", A.M. Kosmas and D.K. Papayannis, International Conference on Computational Methods in Science and Engineering 2007 Corfu, Greece 25 – 30 September 2007
  • "Computational study of the catalytic effect of acidic zeolites to convert of ethyl chloride to ethylene", A.M. Kosmas, D.K. Papayannis 10th National Symposium on Catalysis, Greece (Metsovo) 3-4 October 2008
  • "Theoretical Investigation of the ClOO• + NO• Atmospheric System, D.K. Papayannis, Theodora D. Tzima, and Vasilios S. Melissas. The 20th International Symposium of Gas Kinetics 2008 Manchester July 20-25
  • "Computational investigation of the molecular complexes of methimazole with I2, IBr, ICl and Br2", D.K. Papayannis, A.M. Kosmas, Halogen Chemistry international Meeting 2008 Spain,(Platja d’Aro), September 25-27
  • "Investigation of the Mechanism of bromine atom Transfer from an alkyl bromide molecule to an O-bonded alkyl group in a FAU zeolite by the ONIOM method", D.K. Papayannis, Κ. D. Papavasileiou and Vasilios S. Melissas, 21st National Conference of Chemistry 2011 Thessaloniki, December 9-12
  • "Stability of Phenoxyl Moiety in Oxidation of Small Nanosized Graphene Patches: Density Functional Simulations", D.K. Papayannis, S. Vucovic, XXVII National Conference on Solid State Physics and Materials Science 18-21 September, Cyprus 2011
  • "A computational study of Bromomethanol degradation reaction catalyzed by acidic zeolite" Demetrios. K. Papayannis, Agnie. M. Kosmas, 11th Panhellenic Scientific Conference of Chemical Engineering Thessaloniki 2016
  • "A Computational Study of Ethanethiol Conversion Reactions Catalyzed By Acidic Zeolite", D. K. Papayannis, A. M. Kosmas, N. Tsolakis 7th Panhellenic Symposium on Porous Materials, June 2nd - 4th 2016 Ιoannina
  • "A Quantum mechanical study of the GO mechanism oxidation", D. K. Papayannis*, V. S. Melissas and K. D. Papavasileiou, 11th Panhellenic Scientific Conference of Chemical Engineering 25-27 June 2017 Thessaloniki
  • "Degradation of the CF3OCH2O2 trifluoromethoxymethyl-peroxyl radical in the atmosphere, a computational study of the mechanism of reaction with HCl". Z. Salta, S. Liaska, D. Papayannis, A. Lesar, Α.Μ. Kosma, 5th Conference of the Department of Chemistry 29-30 September 2017 Ioannina
  • "Physicochemical and computational study of the complexes of compounds of 3-methyl-1,3-thiazolidine-2-thione with dialogues (I2, IBr, IC1, BrNr, BrCl) as standard compounds for the design of thyroid drugs" Z. Salta, N. Katevas, S. Hatzikakou, D. Papayannis, Α.Μ. Kosmas, 5th Conference of the Department of Chemistry 29-30 September 2017 Ioannina
  • "Novel tissue-engineering scaffolds for preventing post-myocardial infarction ventricular remodelling" Eleonora Barka, Agapi Vilaeti, Marianthi Kontonika, Eleni Bagli, Maria Markou, Violetta Maltabe, Demetrios Papayannis, Ioannis Deligiannakis, Panos Kouklis, Theodoros Fotsis, Theofilos Kolettis, Simeon Agathopoulos, 28ο European Conference on Biomaterials, Athens, Greece, 4th – 8th September 2017
Page-end