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Dr Constantinos Zeinalipour-yazdi

Lecturer in Physical Chemistry

Dr. Constantinos holds a PhD in chemistry with emphasis in physical and computational chemistry. He models the mechanism of catalytic reactions and identifies structure-property relationships for molecules, biomolecules, clusters, nanoparticles and surfaces using theoretical and experimental methods.

  • School of Health, Sport & Bioscience
    University of East London
    Stratford Campus
    Water Lane
    London, E15 4LZ
    United Kingdom
    E15 4LZ
  • C.Zeinalipour-yazdi@uel.ac.uk
    Dr. Constantinos D. Zeinalipour-Yazdi, BSc, MA, PhD, PGCertHE, FHEA, MRSC

    I hold a PhD in Chemistry (2006) and a MA in Chemistry (2003) from the University of California at San Diego/ San Diego State University. I also hold a BSc in Chemistry from the University of Cyprus. During 2006-2011 I was a postdoctoral fellow at the Department of Chemistry of the University of Cyprus carrying out research in the general field of computational chemistry with emphasis on heterogeneous catalysis. During this period I received a 3-year fellowship to carry out “experimetal and computational studies of the WGS reaction on noble metal nanoparticles”.
    In 2008 I founded a startup company in the field of rational materials design, CysilicoTech Research Ltd that won a price at the Cyprus National Enterpreneuship competition in 2012. Between 2012-2014 I was a Research Assistant at Cardiff University (Cardiff Catalysis Institute) and a Research Fellow at The University of Warwick, looking at mechanistic aspect of the selective oxidation on gold nanoparticle catalysts.
    Between 2014-2018 I have was a Research Associate at the Department of Chemistry of University College London (UK) doing reseach for an EPSRC funded project with the title “First principles design of novel ammonia synthesis catalysts” working with world renowned computational chemist Prof. Richard A. Catlow.
    Between 2018-2020 I was a lecturer in physical and inorganic chemistry at the University of Greenwich
    Since 2020 I have been a lecturer in physical chemistry at University of East London.


    Overview


    Current Research Work

    Production of ammonia and hydrazine over heterogeneous catalysts at milder conditions [1-9]

                The development of alternative nitrogen-fixation processes could have a profound economic and environmental impact, owing that more than 50% of ammonia for soil fertilisers is produced by man. Furthermore ammonia and hydrazine could become the fuels of the future if we can find sustainable ways of producing them. In this study dispersion-corrected periodic DFT calculations have been applied to elucidate the Langmuir - Hinshelwood (dissociative) and a Eley - Rideal (associative) mechanism for ammonia synthesis (and hydrazine synthesis) over Co3Mo3N surfaces in the presence of nitrogen vacancies. Comparison of the two distinct mechanisms clearly suggest that apart from the conventional dissociative mechanism that operates at high T/P there is also a low-T mechanism which procceds via diazene and hydrazine intermediates that are formed by direct Eley-Rideal type chemistry, where molecular hydrogen reacts directly with surface activated nitrogen, in order to form ammonia at considerably milder conditions. This result clearly suggests that via surface defects ammonia synthesis activity can be enhanced at milder conditions on one of the most active cataysts for ammonia synthesis.

    1. Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Laissiri, N.; Catlow, C. R. A.; The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides, Phys. Chem. Chem. Phys., 2018, 20, 21803 - 21808
    2. Zeinalipour-Yazdi, C. D, On the possibility of an Eley-Rideal mechanism for ammonia synthesis on Mn6N5+x (x=1)-(111) surfaces, Phys. Chem. Chem. Phys., 2018, 20, 18729 - 18736.
    3. Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A.; Low-T Mechanism of Ammonia Synthesis on Co3Mo3N, J. Phys. Chem. C, 2018, 122, 6078–6082. (COVER ARTICLE)
    4. Zeinalipour-Yazdi, C. D.; Catlow, C. R. A., A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N, Catalysis Letter, 2017, 147, 1820-1826.
    5. Laassiri, S.; Zeinalipour-Yazdi, C. D.; Catlow, C. R. A.; Hargreaves, J. S. J. The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping. Applied Catalysis B: Environmental, 2017, 223, 60-66.
    6. Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Laissiri, S; Catlow, C. R. A., DFT-D3 study of molecular N2 and H2 activation on Ta3N5 (100), (010) and (001) surfaces. Phys. Chem. Chem. Phys, 2017, 19, 11968-11974.
    7. Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A., DFT-D3 study of molecular N2 and H2 activation on Co3Mo3N surfaces. The Journal of Physical Chemistry C, 2016, 120, 21390–21398.
    8. Laassiri, S., Zeinalipour-Yazdi, C.D., Catlow, C.R.A., Hargreaves, J.S.J., Nitrogen transfer properties in tantalum nitride based materials, Catalysis Today, 2016, 286, 147-154.
    9. Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A., Nitrogen Activation in a Mars–van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N. The Journal of Physical Chemistry C, 2015, 119, 28368-28376. (COVER ARTICLE)




    Prior Research Work

    During my PhD studies at the University of California San Diego / San Diego State University I extensively studied graphite and graphene-based materials and their chemistry with common atmospheric molecules such as molecular oxygen, water and carbon monoxide. Furthermore, these materials have unique electronic, mechanical and magnetoelectronic properties making them excellent candidates in applications such as solar harvesting and nanoelectro-mechanical devices.As a postdoctoral researcher at the University of Cyprus, I study the mechanism and kinetics of catalytic reactions occurring on nanoparticles and nanocatalysts that find industrial applications, such as the water-gas shift (WGS) for the production of high-purity H2 from CO obtained from renewable energy sources (i.e. biomass, bio-ethanol, bio-oil). Overall, I have been able to expand on my knowledge in the general field of Physical Chemistry using both experimental and theoretical approaches and by taking part in a broad range of scientific projects most of which are highlighted in the following sections.

    - Trends of CO adsorption on transition and noble metal nanoclusters[1-3]

    Many commercial and industrial catalysts promote the reaction rate of chemical processes that involve the adsorption of CO on supported-metal catalysts. Examples include the Fischer-Tropsch reaction for the production of liquid fuels or  the WGS reaction used to produce fuel-cell-compatible hydrogen. Furthermore, CO is highly toxic to living organisms and is one of the major atmospheric pollutants. In this study we used Diffuse Reflectance Fourier Transform Spectroscopy (DRIFTS) to obtain in situ spectra under reaction conditions and Density Functional Theory (DFT) computations to carry out the spectral assignment. The trends of CO adsorption on various transition metals derived in this study are important for the rationalization of catalytic activities of reactions that involve the adsorption of CO.

    - Water-promoted reaction mechanism and kinetics of the WGS reaction[4-5]

    We elucidate the mechanism of the heterogeneous and homogeneous WGS reaction. The rate determining steps were assigned to water dissociation and formate association and formate decomposition. A water-mediated mechanism is proposed for the first time in which favorable H-bonding interactions stabilize Zundel-cations adsorbed to the metal cluster, leading to a lower energy path for the dissociation of water. These findings suggest that operation of heterogeneous WGS catalysts in a cyclic fashion where water is first pre-adsorbed might enhance the catalyst performance and CO conversion turnover frequencies.

    -A new interpretation of the STM image of graphite [6-8]

    Highly-oriented-pyrolytic-graphite (HOPG), a synthetic form of graphite, has been used as a standard for STM calibration for over two decades. The majority of the STM images of graphite show only three of the six carbon atoms in a given six-member ring. Several theories emerged to explain these interesting features such as the carbon site structural asymmetry and tip effects. Through Scanning Tunneling Microscopy (STM) experiments we obtained highly-resolved STM images of graphite basal plane and performed theoretical computations in an attempt to explain the mystery that surrounds the image. Our findings indicate that what we see corresponds to the electron density of π-states, a rare case where the wavefunctions of a material can be directly observed.

    - Study of π-π interactions and molecular polarizability in PAHs and polyynes [9-11]

    Dispersion interactions are an important driving force for the supermolecular complexation and dynamics of Polycyclic Aromatic Hydrocarbons (PAHs). PAHs are the major ingredient of gas-phase soots a product from the incomplete combustion of hydrocarbons. This study aimed to derive semiquantitative relationships that can be used to estimate the binding energy, equilibrium separation and potential energy surface (PES) for supermolecules consisting of PAHs. An interesting linear correlation between the binding energy and the polarizability is derived that makes it possible to predict these interactions on the basis of molecular polarizabilities.These findings prompted us to extend our work to polyynes, a promising material for nonlinear optical (NLO) applications, and derive a quantitative structure-property relationship, which can estimate the static longitudinal and transverse polarizability in polyynes as a function of their length (L). The decrease of the polarizability length dependence is shown to predominantly arise from electron-electron repulsion rather than electron correlation. Decrease of the electron-electron repulsion term is suggested to be the key term in enhancing NLO characteristics of linear polymeric materials.

    - Ion induced defects on graphite using STM and differential reflectance spectroscopy[12-14]

    The extreme thermal conductivity, chemical inertness and thermochemical properties of HOPG make it a suitable material for many high-temperature applications. Examples include its use as protective material in spacecrafts and in inner walls of fusion reactors. However, the extreme conditions under which a spacecraft is exposed and the working conditions of fusion reactors cause strong erosion of graphite due to ion bombardment. In this study we have designed and built an Ultra-high vacuum chamber which was used to study the ion-induced damages on HOPG. We determine the threshold energy for ion penetration and extent of surface damage under inert and oxidative conditions using STM and optical differential reflectance spectroscopy.

    - Kinetics of water dissociation on metal nanoclusters [15-16]

    Finding materials that have enhanced activity towards the dissociation of water is of importance for the production of molecular hydrogen (H2) from water and for the rationalization of the reaction kinetics of humidity with atmospheric particulate matter. Water is abundant in nature and the fact that the oxidation of H2 yields water means that it can be infinitely recycled with no major waste products, thus claimed to be the most environmentally friendly fuel currently known. In this study, we performed a systematic analysis of the adsorption and dissociation of water on transition and noble metal dimers. DFT simulations indicated that the dissociation of water on these clusters is thermally driven even in the absence of other electrocatalytically and photocatalytically driven processes. Two reaction pathways were found with turn-over-frequencies (TOFs) for water dissociation given by the following series Co2 > Ir2 > Fe2 > Rh2 > Ni2 > Pt2 > Ru2 > Os2 > Cu2 > Au2 > Pd2 > Ag2 at standard ambient temperature and pressure. Linear-free energy relationships were derived, that can predict the dissociation barrier of water on transition and noble metals as a function of free energy change for dissociation. The calculated TOFs correlate well with experimental evidence from Temperature Programmed Desorption Spectroscopy (TPDS), after water adsorption on evaporated Fe, Co, and Ni films. In the future I plan to elucidate the complete pathway for the production of H2 from H2O on metals such as Co and Ir that have exhibited high activity towards the dissociation of water.

    Size-dependent elastic properties of Graphene Nanoribbons [17]

    Graphene Nanoribbons (GNRs) have been suggested as the most sensitive material for use as nanoelectromechanical systems (NEMS) for force, mass and charge detection. Therefore, the accurate determination of the size-dependent elastic properties of GNRs are desirable for fundamental engineering applications. In a preliminary study we determine the size-dependent in-plane Young’s, shear and bending moduli and Poisson’s ratio of the homologous GNR series (n = 2-12) with the use of accurate all electron first principle computations. In the future we want to assess the effect of chemical species bound at the periphery of the GNRs to the mechanical and vibrational properties of these materials.


    References

    1. Constantinos D. Zeinalipour-Yazdi*, Andrew L. Cooksy, Angelos M. Efstathiou*, "CO adsorption on transition metal clusters: Trends from Density Functional Theory", Surf. Science, 602, 1858-1862,2008.
    2. Constantinos D. Zeinalipour-Yazdi*, Andrew L. Cooksy, Angelos M. Efstathiou*, “A diffuse reflectance infrared Fourier-transform spectra and density functional theory study of CO adsorption on Rh/γ-Al2O3” J. Phys. Chem. C, 111 (37), 13872 - 13878, 2007.
    3. Constantinos D. Zeinalipour-Yazdi*, Rutger A. van Santen, “Coverage-dependent adsorption of carbon monoxide on noble metal nanoclusters” Chem. Phys. Lett., in preparation 2009.
    4. Constantinos D. Zeinalipour-Yazdi*, Angelos M. Efstathiou*, “The preadsorbed water-mediated mechanism of the Water-Gas Shift reaction”, J. Phys. Chem. C 112, 19030-19039,2008.
    5. George G. Olympiou, Christos M. Kalamaras, Constantinos D. Zeinalipour, Angelos M. Efstathiou*, “Mechanistic aspects of the water–gas shift reaction on alumina-supported noble metal catalysts: In situ DRIFTS and SSITKA-mass spectrometry studies”, Catal. Today, 127, 304-318, 2007.
    6. Constantinos D. Zeinalipour-Yazdi*, David P. Pullman, "A New Interpretation of the Scanning Tunneling Microscope Image of Graphite", Chem. Physics, 348, 233-236, 2008.
    7. Constantinos Zeinalipour-Yazdi, Karen I. Peterson, David P. Pullman, “Origin of contrast in STM images of graphite”, Abstr. Pap. Am. Chem. S., 229: 343-COLL Part 1, San Diego, California, March 13-17, 2005.
    8. Constantinos D. Zeinalipour-Yazdi, Jeremy Gonzalez, Karen I. Peterson, David P. Pullman, “On the interpretation of graphite images obtained by STM”, Abstr. Pap. Am. Chem. S., 226: 184-COLL Part 1, New York City, New York, September 7-11, 2003.
    9. Constantinos D. Zeinalipour-Yazdi* David P. Pullman, "Quantitative Structure-Property Relationships for Longitudinal, Transverse and Molecular Static Polarizabilities in Polyynes" J. Phys. Chem. B, 112, 7377-7386,2008.
    10. Constantinos D. Zeinalipour-Yazdi*, David P. Pullman, “Correlation of polarizabilities with Van der Waals interactions in π-systems”, J. Phys. Chem. B, 110 (47), 24260 -24265, 2006.
    11. Constantinos Zeinalipour-Yazdi, D.P. Pullman, “Correlation of polarizabilities with Van der Waals interactions in π-systems”, The 40th West. Reg. Am. Chem. Soc. Meeting: 303-COMP, Anaheim, CA, January 22-25, 2006.
    12. Constantinos D. Zeinalipour-Yazdi, “Structure and Symmetry of Graphite” Essentials in Nanotechnology Booklet series, CRC Press/Taylor & Francis Group, Boca Raton, FL, USA, 1-13, 2008.
    13. Constantinos D. Zeinalipour-Yazdi, “Electronic structure and interlayer binding energy of graphite”, University of California, San Diego and San Diego State University, San Diego, Digital Dissertations, 1-211, 2006.
    14. Constantinos Zeinalipour-Yazdi, Eriketi Z. Loizidou, David P. Pullman, “A second-order perturbation study of the transformation of hexagonal to rhombohedral graphite”, Abstr. Pap. Am. Chem. S., 229: 282-COLL Part 1, San Diego, California, March 13-17, 2005.
    15. Constantinos D. Zeinalipour-Yazdi*, Rutger A. van Santen “Kinetic Rates and Linear Free Energy Relationships for Water Dissociation on Transition and Noble Metal Dimers” J. Phys. Chem. A, 113, 6971–69782009.
    16. Douglas B. Grotjahn, Elijah J. Kragulj, Constantinos D. Zeinalipour-Yazdi, Valentín Miranda-Soto, Daniel A. Lev, Andrew L. Cooksy, “Finding the Proton in a Key Intermediate of anti-Markovnikov Alkyne Hydration by Bifunctional Catalysts” J. Am. Chem. Soc., 130, 10860-10861,2008.
    17. Constantinos D. Zeinalipour-Yazdi*, Constantinos Christofides, “Linear correlation between Young’s modulus and binding energy in graphene nanoribbons” J. Appl. Phys. 106, 054318, 2009.

    Collaborators

    Research

    A. Peer Reviewed Journal Publications

    1) Zeinalipour-Yazdi, C. D., Mechanistic aspects of ammonia synthesis on Ta3N5 surfaces in the presence of intrinsic nitrogen vacancies, Phys. Chem. Chem. Phys., 2021, accepted. DOI: 10.1039/D1CP00275A
    2) Zeinalipour-Yazdi, C. D.; Lam, K.; Correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents, Chemical Physics Letters, 746, 137311, 2020. https://doi.org/10.1016/j.cplett.2020.137311
    3) Laissiri, S; Zeinalipour-Yazdi, C. D.; Bion, N.; Catlow, C. R. A.; Hargreaves, J. S. J.; Combination of theoretical and in-situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis Faraday Discussion, 2020, accepted. https://doi.org/10.1039/C9FD00131J
    4) Zeinalipour-Yazdi, C. D. and Catlow, C. R. A.; An experimental and computational IR and hybrid DFT-D3 study of the conformations of L-lactic and acrylic acid: new insight to the dehydration mechanism of lactic acid to acrylic acid, Phys. Chem. Chem. Phys, 2019, 21, 22331 - 22343. DOI: 10.1039/C9CP02968K
    5) Zeinalipour-Yazdi, C. D. Mechanisms of ammonia and hydrazine synthesis over Mn3N2-(100) surfaces, Phys. Chem. Chem. Phys., 2019, 21, 19365 - 19377. 10.1039/C9CP03934A
    6) Zeinalipour-Yazdi, C. D. and Pullman, D. P.; Study of Rhombohedral Graphite X-Ray Filter using the Sphere-in-Contact model, Chem. Phys. Lett., 2019, 734, 136717.
    7) Zeinalipour-Yazdi C. D., Eriketi Z. Loizidou, Arunabhiram Chutia, Size-Dependent Bond Dissociation Enthalpies in Single-Walled Carbon Nanotubes, Chem. Phys. Lett., 2019, 731, 136628.
    8) Zeinalipour-Yazdi, C. D. and Eriketi Z. Loizidou, Corrigendum to “Study of the cap structure of (3,3), (4,4) and (5,5)-SWCNTs: Application of the sphere-in-contact model” [Carbon 115 (2017) 819–827], Carbon, 2019, 146, 369-370
    9) Resolving the Structure Selectivity of Supported Pd nanoparticles for Catalytic NH3 Oxidation (NH3-SCO) using Operando Spectroscopy, Ellie K. Dann, Emma K. Gibson, Rachel H. Blackmore, C. Richard A. Catlow, Arun Chutia, C. D. Zeinalipour-Yazdi, Paul Collier, Tugce Eralp Erden, Christopher Hardacre, Anna Kroner, Maarten Nachtegaal, Agnes Raj, Scott M. Rogers, Paul Thompson, George, F. Tierney, Alexandre Goguet and Peter P. Wells, Nature Catalysis, 2019, 2, 157-163
    10) Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Laissiri, N.; Catlow, C. R. A.; The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides, Phys. Chem. Chem. Phys., 2018, 20, 21803 - 21808
    11) Zeinalipour-Yazdi, C. D, On the possibility of an Eley-Rideal mechanism for ammonia synthesis on Mn6N5+x (x=1)-(111) surfaces, Phys. Chem. Chem. Phys., 2018, 20, 18729 - 18736.
    12) Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A.; Low-T Mechanism of Ammonia Synthesis on Co3Mo3N, J. Phys. Chem. C, 2018, 122, 6078–6082. (COVER ARTICLE)
    13) Zeinalipour-Yazdi, C. D.; Catlow, C. R. A., A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N, Catalysis Letter, 2017, 147, 1820-1826.
    14) Laassiri, S.; Zeinalipour-Yazdi, C. D.; Catlow, C. R. A.; Hargreaves, J. S. J. The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping. Applied Catalysis B: Environmental, 2017, 223, 60-66.
    15) Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Laissiri, S; Catlow, C. R. A., DFT-D3 study of molecular N2 and H2 activation on Ta3N5 (100), (010) and (001) surfaces. Phys. Chem. Chem. Phys, 2017, 19, 11968-11974.
    16) Zeinalipour-Yazdi, C. D.; Loizidou, E. Z., Study of the cap structure of (3,3), (4,4) and (5,5)-SWCNTs: Application of the sphere-in-contact model, Carbon, 2017, 115, 819-827.
    17) Zeinalipour-Yazdi, C. D., DFT study of the coverage-dependent chemisorption of molecular H2 on neutralcobalt dimers, Surface Science, 2016, 656, 54-59.
    18) Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A., DFT-D3 study of molecular N2 and H2 activation on Co3Mo3N surfaces. The Journal of Physical Chemistry C, 2016, 120, 21390–21398.
    19) Laassiri, S., Zeinalipour-Yazdi, C.D., Catlow, C.R.A., Hargreaves, J.S.J., Nitrogen transfer properties in tantalum nitride based materials, Catalysis Today, 2016, 286, 147-154.
    20) Zeinalipour-Yazdi, C.D.; Pullman, D.P.; Catlow, C.R.A., The sphere-in-contact model for carbon materials. Journal of Molecular Modelling 2016, 22, 40.
    21) Zeinalipour-Yazdi, C. D.; Willock, D. J.; Thomas, L.; Wilson, K.; Lee, A. F., CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surface Science 2016, 646, 210-220.
    22) Zeinalipour-Yazdi, C. D.; Hargreaves, J. S. J.; Catlow, C. R. A., Nitrogen Activation in a Mars–van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N. The Journal of Physical Chemistry C, 2015, 119, 28368-28376. (COVER ARTICLE)
    23) Zeinalipour-Yazdi, C. D.; Willock, D. J.; Machado, A.; Wilson, K.; Lee, A. F., Impact of co-adsorbed oxygen on crotonaldehyde adsorption over gold nanoclusters: a computational study. Physical Chemistry Chemical Physics 2014, 16, 11236-11244. (INSIDE COVER ARTICLE)
    24) Loizidou, E. Z.; Zeinalipour-Yazdi, C. D., Computational Inhibition Studies of the Human Proteasome by Argyrin-Based Analogues with Subunit Specificity. Chemical Biology & Drug Design 2014, 84, 99-107.
    25) Zeinalipour-Yazdi, C. D.; van Santen, R. A., Coverage-Dependent Adsorption Energy of Carbon Monoxide on a Rhodium Nanocluster. Journal of Physical Chemistry C 2012, 116, 8721-8730.
    26) Loizidou, E. Z.; Sun, L.; Zeinalipour-Yazdi, C. D., Receptor-attached amphiphilic terpolymer for selective drug recognition in aqueous solutions. Journal of molecular recognition : JMR 2011, 24, 678-86.
    27) Zeinalipour-Yazdi, C. D.; van Santen, R. A., Kinetic Rates and Linear Free Energy Relationships for Water Dissociation on Transition and Noble Metal Dimers. Journal of Physical Chemistry A 2009, 113, 6971-6978.
    28) Zeinalipour-Yazdi, C. D.; Pullman, D. P., Quantitative Structure-Property Relationships for Longitudinal, Transverse, and Molecular Static Polarizabilities in Polyynes (vol 112, pg 7377, 2008). Journal of Physical Chemistry B 2009, 113, 9628-9628.
    29) Zeinalipour-Yazdi, C. D.; Christofides, C., Linear correlation between binding energy and Young’s modulus in graphene nanoribbons. Journal of Applied Physics 2009, 106, 054318-054323.
    30) Loizidou, E. Z.; Zeinalipour-Yazdi, C. D.; Christofides, T.; Kostrikis, L. G., Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance. Bioorganic & Medicinal Chemistry 2009, 17, 4806-4818.
    31) Loizidou, E. Z.; Kousiappa, I.; Zeinalipour-Yazdi, C. D.; Van de Vijver, D. A. M. C.; Kostrikis, L. G., Implications of HIV-1 M Group Polymorphisms on Integrase Inhibitor Efficacy and Resistance: Genetic and Structural in Silico Analyses. Biochemistry 2009, 48, 4-6.
    32) Zeinalipour-Yazdi, C. D.; Pullman, D. P., Quantitative structure - Property relationships for longitudinal, transverse, and molecular static polarizabilities in polyynes. Journal of Physical Chemistry B 2008, 112, 7377-7386.
    33) Zeinalipour-Yazdi, C. D.; Pullman, D. P., A new interpretation of the scanning tunneling microscope image of graphite. Chemical Physics 2008, 348, 233-236.
    34) Zeinalipour-Yazdi, C. D.; Efstathiou, A. M., Preadsorbed Water-Promoted Mechanism of the Water-Gas Shift Reaction. Journal of Physical Chemistry C 2008, 112, 19030-19039.
    35) Zeinalipour-Yazdi, C. D.; Cooksy, A. L.; Efstathiou, A. M., CO adsorption on transition metal clusters: Trends from density functional theory. Surface Science 2008, 602, 1858-1862.
    36) Loizidou, E. Z.; Kousiappa, I.; Zeinalipour-Yazdi, C. D.; Van de Vijver, D. A. M. C.; Kostrikis, L. G., Implications of HIV-1 M Group Polymorphisms on Integrase Inhibitor Efficacy and Resistance: Genetic and Structural in Silico Analyses†. Biochemistry 2008, 48, 4-6.
    37) Grotjahn, D. B.; Kragulj, E. J.; Zeinalipour-Yazdi, C. D.; Miranda-Soto, V.; Lev, D. A.; Cooksy, A. L., Finding the proton in a key intermediate of anti-Markovnikov alkyne hydration by a bifunctional catalyst. Journal of the American Chemical Society 2008, 130, 10860-10861.
    38) Zeinalipour-Yazdi, C. D.; Cooksy, A. L.; Efstathiou, A. M., A diffuse reflectance infrared Fourier-transform spectra and density functional theory study of CO adsorption on Rh/gamma-Al2O3. Journal of Physical Chemistry C 2007, 111, 13872-13878.
    39) Olympiou, G. G.; Kalamaras, C. M.; Zeinalipour-Yazdi, C. D.; Efstathiou, A. M., Mechanistic aspects of the water-gas shift reaction on alumina-supported noble metal catalysts: In situ DRIFTS and SSITKA-mass spectrometry studies. Catalysis Today 2007, 127, 304-318.
    40) Zeinalipour-Yazdi, C. D.; Pullman, D. P., Correlation of polarizabilities with Van Der Waals interactions in pi-systems. Journal of Physical Chemistry B 2006, 110, 24260-24265.
    41) Loizidou, E.; Zeinalipour-Yazdi, C.; Sun, L. F., Artificial receptor-attached amphiphilic copolymer for barbiturate binding in aqueous media. Biomacromolecules 2004, 5, 1647-1652.

    B.  Thesis and Chapters in Books

    42) CD Zeinalipour-Yazdi, “Computational study of reaction mechanisms on nanocatalysts to allow precise control of catalytic activity and selectivity” Molecular Science Computing: 2010 Greenbook, 6-page white paper contribution, EMSL, USA, 2010
    43) CD Zeinalipour-Yazdi, “Structure and Symmetry of Graphite” Essentials in Nanotechnology Booklet series, CRC Press/Taylor & Francis Group, Boca Raton, FL, USA, 1-13, 2008
    44) CD Zeinalipour-Yazdi, “Electronic structure and interlayer binding energy of graphite”, University of California, San Diego and San Diego State University, San Diego, Digital Dissertations, 1-183, 2006 (PhD Thesis)

    Publications

    • Reference: IΠΕ-ΠΕΝΕΚ ΕΝΙΣΧ/0506/62 (~100,000 euros) Dec 2006 – Νοv 2009

    Research Fellow (Fellowship)
    Title: “Mechanistic aspects of the Water-Gas Shift reaction: an experimental and theoretical investigation”
    Funding Agency: Cyprus Research Promotion Foundation (RPF)

    Funding

    • BS5116 Topics in physical chemistry (Year 2)
    • BS4110 Fundamentals of physical chemistry (Year 1)
    • BS5108 Environmental and green chemistry (Year 3)

    Teaching