Items where Subject is "Q Science > QD Chemistry"

A

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

B

Barker, Carolyn M, Gleeson, David, Kaltsoyannis, Nikolas, Catlow, C Richard A, Sankar, Gopinathan and Thomas, John Meurig (2002) On the structure and coordination of the oxygen-donating species in Ti↑ MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study. Physical Chemistry Chemical Physics, 4. pp. 1228-1240.

Barker, Carolyn Marie (2002) Catalytic processes in porous transition metal silicates. PhD thesis.

C

Corà, Furio, Alfredsson, Maria, Barker, Carolyn M, Bell, Rob G, Foster, Martin D, Saadoune, Iman, Simperler, Alexandra and Catlow, C Richard A (2003) Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. Journal of Solid State Chemistry, 176 (2). pp. 496-529.

D

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.

H

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.

J

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.

L

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.

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.

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.

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.

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.

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.

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.

M

Mills, James EJ, Brown, Alan D, Ryckmans, Thomas, Miller, Duncan C, Skerratt, Sarah E, Barker, Carolyn M and Bunnage, Mark E (2012) SAR mining and its application to the design of TRPA1 antagonists. MedChemComm, 3 (2). pp. 174-178.

Z

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

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

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.

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

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., 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., 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.

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., 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., 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., 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. 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.

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.

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. 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., 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 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

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.

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., 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., 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., 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.

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.

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.