Ammonia synthesis, Co3Mo3N

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 1932-7447 (Print), 1932-7455 (Online) (doi:https://doi.org/10.1021/acs.jpcc.7b12364)

Artificial receptor-attached amphiphilic copolymer, barbiturate binding, docking simulations

Loizidou, Eriketi, Zeinalipour-Yazdi, Constantinos ORCID: 0000-0002-8388-1549 and Sun, Lifang (2004) Artificial receptor-attached amphiphilic copolymer for barbiturate binding in aqueous media. Biomacromolecules, 5 (5). pp. 1647-1652. ISSN 1525-7797 (Print), 1526-4602 (Online) (doi:https://doi.org/10.1021/bm0497320)

CO adsorption, DFT, rhodium nanocluster, coverage-dependent

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 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. ISSN 1932-7447 (Print), 1932-7455 (Online) (doi:https://doi.org/10.1021/jp2090044)

CO adsorption, IR, simuations, Rh/alumina, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Cooksy, Andrew L. and Efstathiou, Angelos M. (2007) A diffuse reflectance infrared Fourier-transform spectra and density functional theory study of CO adsorption on Rh/gamma-Al2O3. The Journal of Physical Chemistry C, 111 (37). pp. 13872-13878. ISSN 1932-7447 (Print), 1932-7455 (Online) (doi:https://doi.org/10.1021/jp074549x)

CO adsorption, palladium nanoparticle, IR simulations

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 0039-6028 (doi:https://doi.org/10.1016/j.susc.2015.07.014)

CO adsorption, transition metal clusters, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Cooksy, Andrew L. and Efstathiou, Angelos M. (2008) CO adsorption on transition metal clusters: trends from density functional theory. Surface Science, 602 (10). pp. 1858-1862. ISSN 0039-6028 (doi:https://doi.org/10.1016/j.susc.2008.03.024)

Catalytic mechanisms; Characterization and analytical techniques; Heterogeneous catalysis; Materials science; Nanoparticles

Dann, Ellie K., Gibson, Emma K., Blackmore, Rachel H., Catlow, C. Richard A., Collier, Paul, Chutia, Arunabhiram, Eralp Erden, Tugce, Hadacare, Christopher, Kroner, Anna, Nachtegaal, Martin, Raj, Agnes, Rogers, Scott M., Taylor, S. F. Rebecca, Thompson, Paul, Tierney, George F., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Goguet, Alexandre and Wells, Peter P. (2019) Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis, 2. pp. 157-163. ISSN 2520-1158 (Online) (doi:https://doi.org/10.1038/s41929-018-0213-3)

Co3Mo3N, ammonia synthesis, nitrogen activation, cobalt molybdenum nitride

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 1932-7447 (Print), 1932-7447 (Online) (doi:https://doi.org/10.1021/acs.jpcc.6b04748)

DFT, acetaldehyde radical, methyl formate radical, solvent effect, ionisation energy

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Lam, Kevin ORCID: 0000-0003-1481-9212 (2020) Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents. Chemical Physics Letters, 746:137311. ISSN 0009-2614 (doi:https://doi.org/10.1016/j.cplett.2020.137311)

DRIFTS, rhodium alumina, CO adsorption, DFT, vibrational coupling

Olympiou, George G., Kalamaras, Christos M., Zeinalipour-Yazdi, Constantinos ORCID: 0000-0002-8388-1549 and Efstathiou, Angelos M. (2007) Mechanistic aspects of the water-gas shift reaction on alumina-supported noble metal catalysts: In situ DRIFTS and SSITKA-mass spectrometry studies. Catalysis Today, 127 (1-4). pp. 304-318. ISSN 0920-5861 (doi:https://doi.org/10.1016/j.cattod.2007.05.002)

Eley-Rideal, Ammonia Synthesis, Mn6N5+x, Manganese nitride

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 (2018) On the possibility of an Eley-Rideal mechanism for ammonia synthesis on Mn6N5+x (x=1)-(111) surfaces. Physical Chemistry Chemical Physics, 20 (27). pp. 18729-18736. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/C8CP02381F)

HIV-1, polymorphisms, integrase inhibitor, docking

Loizidou, Eriketi Z., Kousiappa, Ioanna, Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Van de Vijver, David A. M. C. 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. ISSN 0006-2960 (Print), 1520-4995 (Online) (doi:https://doi.org/10.1021/bi8019349)

Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Catlow, C. Richard A. (2017) A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N. Catalysis Letters, 147 (7). pp. 1820-1826. ISSN 1011-372X (doi:https://doi.org/10.1007/s10562-017-2080-y)

Mars-van Krevelen, Ammonia synthesis, Nitrogen activation

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 1932-7447 (Print), 1932-7455 (Online) (doi:https://doi.org/10.1021/acs.jpcc.5b06811)

Rhombohedral Graphite, x-ray filter, sphere-in-contact, hexagonal graphite, physical molecular models

Zeinalipour-Yazdi, Constantinos ORCID: 0000-0002-8388-1549 and Pullman, David (2019) Study of a Rhombohedral Graphite x-ray filter using the sphere-in-contact model. Chemical Physics Letters, 734:136717. ISSN 0009-2614 (doi:https://doi.org/10.1016/j.cplett.2019.136717)

STM, graphite, HOPG, simulations

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Pullman, David P. (2008) A new interpretation of the scanning tunneling microscope image of graphite. Chemical Physics, 348 (1-3). pp. 233-236. ISSN 0301-0104 (doi:https://doi.org/10.1016/j.chemphys.2008.03.019)

Sphere-in-contact model, fullerene, carbon materials

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Pullman, David P. and Catlow, C. Richard A. (2016) The sphere-in-contact model of carbon materials. Journal of Molecular Modeling, 22:40. ISSN 1610-2940 (Print), 0948-5023 (Online) (doi:https://doi.org/10.1007/s00894-015-2895-7)

Ta3N5, tantalum nitride, DFT, H2 adsorption, N2 adsorption, nitrogen activation, ammonia synthesis

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. (2017) DFT-D3 study of H 2 and N 2 chemisorption over cobalt promoted Ta 3 N 5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics, 2017 (19). pp. 11968-11974. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/C7CP00806F)

The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 0926-3373 (doi:https://doi.org/10.1016/j.apcatb.2017.04.073)

VdW, DFT, PAH, polarizability

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Pullman, David P. (2006) Correlation of polarizabilities with van der Waals interactions in pi-systems. The Journal of Physical Chemistry B, 110 (47). pp. 24260-24265. ISSN 1520-6106 (Print), 1520-5207 (Online) (doi:https://doi.org/10.1021/jp064681h)

WGS, DFT, mechanism, rhodium cluster

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 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. ISSN 1932-7447 (Print), 1932-7455 (Online) (doi:https://doi.org/10.1021/jp806366)

ammonia synthesis, Co3Mo3N

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/C8CP04216K)

ammonia synthesis, Li dopants, DFT, in situ

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Bion, Nicholas, Catlow, Richard Charles Arthur and Hargreaves, Justin (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. ISSN 1359-6640 (Print), 1364-5498 (Online) (doi:https://doi.org/10.1039/C9FD00131J)

ammonia synthesis, hydrazine synthesis, mechanism, magnanese nitride, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 (2019) Mechanisms of ammonia and hydrazine synthesis on η-Mn3N2-(100) surfaces. Physical Chemistry Chemical Physics, 21 (35). pp. 19365-19377. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/C9CP03934A)

amphiphilic terpolymer, selective drug recognition, hamilton receptor

Loizidou, Eriketi Z., Sun, Lifang and Zeinalipour-Yazdi, Constantinos ORCID: 0000-0002-8388-1549 (2011) Receptor-attached amphiphilic terpolymer for selective drug recognition in aqueous solutions. Journal of Molecular Recognition, 24 (4). pp. 678-686. ISSN 0952-3499 (Print), 1099-1352 (Online) (doi:https://doi.org/10.1002/jmr.1098)

anti-Markovnikov, alkyne hydration, bifunctional catalyst

Grotjahn, Douglas B., Kragulj, Elijah J., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Miranda-Soto, Valentin, Lev, Daniel A. and Cooksy, Andrew L. (2008) Finding the proton in a key intermediate of anti-Markovnikov alkyne hydration by a bifunctional catalyst. Journal of the American Chemical Society, 130 (33). pp. 10860-10861. ISSN 0002-7863 (doi:https://doi.org/10.1021/ja803106z)

argyrin analogous, molecular docking, sub-unit specificity, human proteasome

Loizidou, Eriketi Z. and Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 (2014) Computational inhibition studies of the human proteasome by argyrin-based analogues with subunit specificity. Chemical Biology & Drug Design, 84 (1). pp. 99-107. ISSN 1747-0277 (Print), 1747-0285 (Online) (doi:https://doi.org/10.1111/cbdd.12298)

binding parameters, HIV-1, integrase inhibitors, docking

Loizidou, Eriketi Z., Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. ISSN 0968-0896 (doi:https://doi.org/10.1016/j.bmc.2009.04.058)

bond dissociation enthalpy, carbon nanotube, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Loizidou, Eriketi Z. and Chutia, Arunabhiram (2019) Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes. Chemical Physics Letters, 731:136628. ISSN 0009-2614 (doi:https://doi.org/10.1016/j.cplett.2019.136628)

co-adsorbed oxygen, crotonaldehyde adsorption, gold nanoclusters, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , 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. Physical Chemistry Chemical Physics, 2014 (23):16. pp. 11202-11210. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/c3cp53691b)

cobalt dimers, DFT, coverage-dependent, adsorption energy, H2

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 (2016) DFT study of the coverage-dependent chemisorption of molecular H2 on neutral cobalt dimers. Surface Science, 656. pp. 54-59. ISSN 0039-6028 (doi:https://doi.org/10.1016/j.susc.2016.10.003)

graphene, Youngs modulus, mechanical properties, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Christofides, Constantinos (2009) Linear correlation between binding energy and Youngs modulus in graphene nanoribbons. Journal of Applied physics, 106 (5):054318. ISSN 0021-8979 (Print), 1089-7550 (Online) (doi:https://doi.org/10.1063/1.3211944)

lactic acid, acrylic acid, conformations, IR spectroscopy, DFT, lactic acid dehydration mechanism

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Catlow, C. Richard A. (2019) 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. Physical Chemistry Chemical Physics, 21 (40). pp. 22331-22343. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/C9CP02968K)

polarizability, polyynes, DFT, non-linear

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Pullman, David P. (2008) Quantitative structure-property relationships for longitudinal, transverse, and molecular Static polarizabilities in polyynes. The Journal of Physical Chemistry B, 112 (25). pp. 7377-7386. ISSN 1520-6106 (Print), 1520-5207 (Online) (doi:https://doi.org/10.1021/jp800302s)

sphere-in-contact model, carbon nanotube, cap structure, (3,3)-CNT, (4,4)-CNT, (5,5)-CNT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 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. ISSN 0008-6223 (doi:https://doi.org/10.1016/j.carbon.2017.01.074)

tantalum nitride, nitrogen activation, ammonia synthesis

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 , Catlow, C. Richard A. and Hargreaves, Justin S. J. (2016) Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today, 286. pp. 147-154. ISSN 0920-5861 (doi:https://doi.org/10.1016/j.cattod.2016.06.035)

water dissociation, transition metals, metal dimers, DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 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. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)