Items where Author is "Zeinalipour-Yazdi, Constantinos D."

Georgopoulou, Nektaria, Necitailaite, Ita, Zeinalipour-Yazdi, Constantinos D., Dimitrios, Palles, George, Mousdis, Christos, Garoufalis and Sarantos, Marinakis (2024) Experimental and Theoretical Investigation of GS-441524 using Density Functional Theory, FTIR, Raman and UV-VIS Spectroscopy. Journal of Engineering Science and Technology Review, 17. pp. 1-7. ISSN 1791-2377

Zeinalipour-Yazdi, Constantinos D. (2024) A study using physical sphere-in-contact models to investigate the structure of close-packed nanoparticles supported on flat hexagonal, square and trigonal lattices. Chemical Physics.

Jafari, Zahra, Safaei, Elham, Wojtczak, Andrzej, Zeinalipour-Yazdi, Constantinos D., Kozlevčar, Bojan and Jagličić, Zvonko (2024) Synthesis and Characterization of Catalytically Active Ni(II) Complexes with Bis(phenol)diamine Ligands. Inorganica Chimica Acta.

Mohammadpour, Pegah, Safaei, Elham and Zeinalipour-Yazdi, Constantinos D. (2023) Silica Nanoparticles and Kaolin Clay Decorated with VO2+ in Aerobic Oxidative Destruction of BTEX Contaminants. Physical Chemistry Chemical Physics.

Sobhi, Samia Al, AlShibane, Ihfaf, Catlow, C Richard A, Daisley, Angela, Hargreaves, Justin, Hector, Andrew, Higham, Michael and Zeinalipour-Yazdi, Constantinos D. (2023) A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co3Mo3N and Ni2Mo3N. ChemSusChem.

Al Sobhi, Samia, AlShibane, Ihfaf, Catlow, C Richard A, Daisley, Angela, Hargreaves, Justin, Hector, Andrew, Higham, Michael and Zeinalipour-Yazdi, Constantinos D. (2023) A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co3Mo3N and Ni2Mo3N. ChemSusChem. ISSN 1864-5631

Zeinalipour-Yazdi, Constantinos D. and Pullman, David P. (2023) Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles. Journal of Molecular Modeling, 29 (10). ISSN 1610-2940

Mohammadpour, Pegah, Safaei, Elham, Mazarei, Elham and Zeinalipour-Yazdi, Constantinos D. (2023) TEMPO and a co-reductant mediated aerobic epoxidation of olefins using a new magnetically recoverable iron(iii) bis(phenol)diamine complex: experimental and computational studies. Physical Chemistry Chemical Physics, 25 (39). pp. 26588-26603. ISSN 1463-9076

Zeinalipour-Yazdi, Constantinos D. and Pullman, David P. (2023) Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles. Journal of Molecular Modeling, 29 (10).

Higham, Michael D., Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A. (2022) Mechanism of ammonia synthesis on Fełesssub\greater3łess/sub\greaterMołesssub\greater3łess/sub\greaterN. Faraday Discussions, 243. pp. 77-96.

Zeinalipour-Yazdi, Constantinos D. (2022) A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule. Journal of Molecular Modeling, 28 (9).

Jasinski, S.C. and Zeinalipour-Yazdi, Constantinos D. (2022) On the formation enthalpies and bandgaps of linear, cyclic and cubic neutral sodium chloride clusters (NaCl)_n, n = 2, 3, 4, 5, 6, 10. Materials Today Communications, 31.

Zeinalipour-Yazdi, Constantinos D. (2022) Topology of active site geometries in HCP and FCC nanoparticles and surfaces. Chemical Physics, 559. p. 111532.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. (2021) A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science, 8 (11).

Zeinalipour-Yazdi, Constantinos D. and Loizidou, Eriketi Z. (2021) An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures. Chemical Physics, 550. p. 111295.

Zeinalipour-Yazdi, Constantinos D. (2021) Mechanistic aspects of ammonia synthesis on Ta3N5 surfaces in the presence of intrinsic nitrogen vacancies. Physical Chemistry Chemical Physics, 23 (11). pp. 6959-6963.

Zeinalipour-Yazdi, Constantinos D. and Lam, Kevin (2020) Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents. Chemical Physics Letters, 746. p. 137311.

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Bion, Nicolas, Catlow, C. Richard A. and Hargreaves, Justin S. J. (2020) 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 Discussions, 229. pp. 281-296.

Zeinalipour-Yazdi, Constantinos D. and Catlow, C. Richard A. (2019) An experimental and computational IR and hybrid DFT-D3 study of the conformations ofl-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics, 21 (40). pp. 22331-22343.

Zeinalipour-Yazdi, Constantinos D. and Pullman, David P. (2019) Study of a rhombohedral graphite X-ray filter using the sphere-in-contact model. Chemical Physics Letters, 734. p. 136717.

Zeinalipour-Yazdi, Constantinos D. (2019) Mechanisms of ammonia and hydrazine synthesis on \upeta-Mn3N2-(100) surfaces. Physical Chemistry Chemical Physics, 21 (35). pp. 19365-19377.

Zeinalipour-Yazdi, Constantinos D., Loizidou, Eriketi Z. and Chutia, Arunabhiram (2019) Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes. Chemical Physics Letters, 731. p. 136628.

Zeinalipour-Yazdi, Constantinos D. and Loizidou, Eriketi Z. (2019) 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{\textendash}827. Carbon, 146. pp. 369-370.

Dann, E.K., Gibson, E.K., Blackmore, R.H., Catlow, C.R.A., Collier, P., Chutia, A., Erden, T.E., Hardacre, C., Kroner, A., Nachtegaal, M., Raj, A., Rogers, S.M., Taylor, S.F.R., Thompson, P., Tierney, G.F., Zeinalipour-Yazdi, Constantinos D., Goguet, A. and Wells, P.P. (2019) Structural selectivity of supported Pd nanoparticles for catalytic NH ₃ oxidation resolved using combined operando spectroscopy. Nature Catalysis, 2 (2). pp. 157-163.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. (2018) The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics, 20 (34). pp. 21803-21808.

Zeinalipour-Yazdi, Constantinos D. (2018) On the possibility of an Eley–Rideal mechanism for ammonia synthesis on Mn6N5\mathplusx (x = 1)-(111) surfaces. Physical Chemistry Chemical Physics, 20 (27). pp. 18729-18736.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A. (2018) Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. The Journal of Physical Chemistry C, 122 (11). pp. 6078-6082.

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Catlow, C. Richard A. and Hargreaves, Justin S.J. (2017) Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today, 286. pp. 147-154.

Zeinalipour-Yazdi, Constantinos D. and Catlow, C. Richard A. (2017) A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N. Catalysis Letters, 147 (7). pp. 1820-1826.

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Catlow, C. Richard A. and Hargreaves, Justin S.J. (2017) The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping. Applied Catalysis B: Environmental, 223. pp. 60-66.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. (2017) DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics, 19 (19). pp. 11968-11974.

Zeinalipour-Yazdi, Constantinos D. and Loizidou, Eriketi Z. (2017) Study of the cap structure of (3,3), (4,4) and (5,5)-SWCNTs: Application of the sphere-in-contact model. Carbon, 115. pp. 819-827.

Zeinalipour-Yazdi, Constantinos D. (2016) DFT study of the coverage-dependent chemisorption of molecular H 2 on neutral cobalt dimers. Surface Science, 656. pp. 54-59.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A. (2016) DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces. The Journal of Physical Chemistry C, 120 (38). pp. 21390-21398.

Zeinalipour-Yazdi, Constantinos D., Pullman, David P. and Catlow, C. Richard A. (2016) The sphere-in-contact model of carbon materials. Journal of Molecular Modeling, 22 (1).

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A. (2015) Nitrogen Activation in a Mars–van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N. The Journal of Physical Chemistry C, 119 (51). pp. 28368-28376.

Zeinalipour-Yazdi, Constantinos D., Willock, David J., Thomas, Liam, Wilson, Karen and Lee, Adam F. (2015) CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surface Science, 646. pp. 210-220.

Loizidou, Eriketi Z. and Zeinalipour-Yazdi, Constantinos D. (2014) Computational Inhibition Studies of the Human Proteasome by Argyrin-Based Analogues with Subunit Specificity. Chemical Biology & Drug Design, 84 (1). pp. 99-107.

Zeinalipour-Yazdi, Constantinos D., Willock, David J., Machado, Andreia, Wilson, Karen and Lee, Adam F. (2013) Impact of co-adsorbed oxygen on crotonaldehyde adsorption over gold nanoclusters: a computational study. Phys. Chem. Chem. Phys., 16 (23). pp. 11202-11210.

Zeinalipour-Yazdi, Constantinos D. and van Santen, Rutger A. (2012) Coverage-Dependent Adsorption Energy of Carbon Monoxide on a Rhodium Nanocluster. The Journal of Physical Chemistry C, 116 (15). pp. 8721-8730.

Loizidou, Eriketi Z., Sun, Lifang and Zeinalipour-Yazdi, Constantinos D. (2011) Receptor-attached amphiphilic terpolymer for selective drug recognition in aqueous solutions. Journal of Molecular Recognition, 24 (4). pp. 678-686.

Zeinalipour-Yazdi, Constantinos D. and Christofides, Constantinos (2009) Linear correlation between binding energy and Young's modulus in graphene nanoribbons. Journal of Applied Physics, 106 (5). 054318.

Loizidou, Eriketi Z., Zeinalipour-Yazdi, Constantinos D., Christofides, Tasos and Kostrikis, Leondios G. (2009) Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance. Bioorganic & Medicinal Chemistry, 17 (13). pp. 4806-4818.

Zeinalipour-Yazdi, Constantinos D. and van Santen, Rutger A. (2009) Kinetic Rates and Linear Free Energy Relationships for Water Dissociation on Transition and Noble Metal Dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978.

Loizidou, Eriketi Z., Kousiappa, Ioanna, Zeinalipour-Yazdi, Constantinos D., de Vijver, David A. M. C. Van and Kostrikis, Leondios G. (2008) Implications of HIV-1 M Group Polymorphisms on Integrase Inhibitor Efficacy and Resistance: Genetic and Structural in Silico Analyses. Biochemistry, 48 (1). pp. 4-6.

Zeinalipour-Yazdi, Constantinos D. and Efstathiou, Angelos M. (2008) Preadsorbed Water-Promoted Mechanism of the Water-Gas Shift Reaction. The Journal of Physical Chemistry C, 112 (48). pp. 19030-19039.

Zeinalipour-Yazdi, Constantinos D. and Pullman, David P. (2008) Quantitative Structure-Property Relationships for Longitudinal, Transverse, and Molecular Static Polarizabilities in Polyynes. The Journal of Physical Chemistry B, 113 (28). p. 9628.