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

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(3 (4 (5 3)-CNT 4)-CNT 5)-CNT acetaldehyde radical acrylic acid adsorption energy alkyne hydration ammonia synthesis anti-Markovnikov argyrin analogous bifunctional catalyst binding parameters bond dissociation enthalpy cap structure carbon materials carbon nanotube Catalytic mechanisms Characterization and analytical techniques CO adsorption co-adsorbed oxygen Co3Mo3N cobalt dimers cobalt molybdenum nitride conformations coverage-dependent crotonaldehyde adsorption DFT docking Eley-Rideal fullerene gold nanoclusters graphene graphite H2 H2 adsorption Heterogeneous catalysis HIV-1 HOPG human proteasome hydrazine synthesis in situ integrase inhibitor integrase inhibitors ionisation energy IR IR simulations IR spectroscopy lactic acid lactic acid dehydration mechanism Li dopants Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N magnanese nitride Manganese nitride Mars-van Krevelen Materials science mechanical properties mechanism metal dimers methyl formate radical Mn6N5+x molecular docking N2 adsorption Nanoparticles nitrogen activation non-linear PAH palladium nanoparticle polarizability polymorphisms polyynes Rh/alumina rhodium cluster rhodium nanocluster simuations simulations solvent effect sphere-in-contact model STM sub-unit specificity Ta3N5 tantalum nitride The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping transition metal clusters transition metals VdW water dissociation WGS Youngs modulus

Number of items: 130.

(3

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.carbon.2017.01.074)

(4

(5

3)-CNT

4)-CNT

5)-CNT

acetaldehyde radical

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/0000-0002-8388-1549 and Lam, Kevin ORCID: https://orcid.org/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:10.1016/j.cplett.2020.137311)

acrylic acid

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C9CP02968K)

adsorption energy

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.susc.2016.10.003)

alkyne hydration

Grotjahn, Douglas B., Kragulj, Elijah J., Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/ja803106z)

ammonia synthesis

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C9FD00131J)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C9CP03934A)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C8CP04216K)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C8CP02381F)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/acs.jpcc.7b12364)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/C7CP00806F)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/acs.jpcc.6b04748)

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.cattod.2016.06.035)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/acs.jpcc.5b06811)

anti-Markovnikov

argyrin analogous

Loizidou, Eriketi Z. and Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1111/cbdd.12298)

bifunctional catalyst

binding parameters

Loizidou, Eriketi Z., Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.bmc.2009.04.058)

bond dissociation enthalpy

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.cplett.2019.136628)

cap structure

carbon materials

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1007/s00894-015-2895-7)

carbon nanotube

Catalytic mechanisms

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: https://orcid.org/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:10.1038/s41929-018-0213-3)

Characterization and analytical techniques

CO adsorption

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.susc.2015.07.014)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp2090044)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.susc.2008.03.024)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp074549x)

co-adsorbed oxygen

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1039/c3cp53691b)

Co3Mo3N

cobalt dimers

cobalt molybdenum nitride

conformations

coverage-dependent

crotonaldehyde adsorption

DFT

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1063/1.3211944)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp902139m)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp806366)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp800302s)

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/jp064681h)

docking

Loizidou, Eriketi Z., Kousiappa, Ioanna, Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1021/bi8019349)

Eley-Rideal

fullerene

gold nanoclusters

graphene

graphite

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.chemphys.2008.03.019)

H2

H2 adsorption

Heterogeneous catalysis

HIV-1

HOPG

human proteasome

hydrazine synthesis

in situ

integrase inhibitor

integrase inhibitors

ionisation energy

IR

IR simulations

IR spectroscopy

lactic acid

lactic acid dehydration mechanism

Li dopants

Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N

Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1007/s10562-017-2080-y)

magnanese nitride

Manganese nitride

Mars-van Krevelen

Materials science

mechanical properties

mechanism

metal dimers

methyl formate radical

Mn6N5+x

molecular docking

N2 adsorption

Nanoparticles

nitrogen activation

non-linear

PAH

palladium nanoparticle

polarizability

polymorphisms

polyynes

Rh/alumina

rhodium cluster

rhodium nanocluster

simuations

simulations

solvent effect

sphere-in-contact model

STM

sub-unit specificity

Ta3N5

tantalum nitride

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

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D. ORCID: https://orcid.org/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:10.1016/j.apcatb.2017.04.073)