Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Browse by Current Cardiff authors

[up] Up a level
Number of items: 21.

Kabalan, Lara, Kowalec, Igor, Rigamonti, Santiago, Troppenz, Maria, Draxl, Claudia, Catlow, C Richard ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) , 405402. 10.1088/1361-648x/ace01a
file

Lawes, Naomi, Gow, Isla, Smith, Louise R., Aggett, Kieran, Hayward, James, Kabalan, Lara, Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X, Slater, Thomas ORCID: https://orcid.org/0000-0003-0372-1551, Dearg, Malcolm, Morgan, David John ORCID: https://orcid.org/0000-0002-6571-5731, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541, Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089 and Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts. Faraday Discussions 10.1039/D2FD00119E
file

Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089, Lawes, Naomi, Gow, Isla, Hayward, James, Esquius, Jonathan Ruiz, Richards, Nia, Smith, Louise R., Slater, Thomas J.A. ORCID: https://orcid.org/0000-0003-0372-1551, Davies, Thomas E., Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Kabalan, Lara, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Catlow, Richard C. ORCID: https://orcid.org/0000-0002-1341-1541, Taylor, Stuart ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9) , pp. 5371-5379. 10.1021/acscatal.2c00552
file

Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16) , pp. 9360-9373. 10.1039/D2CP01019D
file

Crawley, James W. M., Gow, Isla E., Lawes, Naomi, Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6) , pp. 6795-6849. 10.1021/acs.chemrev.1c00493
file

Kabalan, Lara, Kowalec, Igor, Catlow, C. Richard A. and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27) , pp. 14649-14661. 10.1039/D1CP01602D
file

Shaw, Alexander, Zhang, Xiaolei, Kabalan, Lara and Li, Jun 2021. Mechanistic and kinetic investigation on maximizing the formation of levoglucosan from cellulose during biomass pyrolysis. Fuel 286 (P2) , 119444. 10.1016/j.fuel.2020.119444

Kabalan, Lara, Zagho, Moustafa M., Al-Marri, Mohammed J. and Khader, Mahmoud M. 2019. Experimental and theoretical studies on the mechanical and structural changes imposed by the variation of clay loading on poly(vinyl alcohol)/cloisite® 93A nanocomposites. Journal of Vinyl and Additive Technology 25 (2) , pp. 172-181. 10.1002/vnl.21650

El-Mellouhi, Fedwa, Rashkeev, Sergey N., Marzouk, Asma, Kabalan, Lara, Belaidi, Abdelhak, Merzougui, Belabbes, Tabet, Nouar and Alharbi, Fahhad H. 2019. Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites. Journal of Materials Chemistry. C 7 (18) , pp. 5299-5306. 10.1039/C8TC06308G

Nardo, Viviana Mollica, Sinopoli, Alessandro, Kabalan, Lara, Ponterio, Rosina C., Saija, Franz and Trusso, Sebastiano 2018. SERS and DFT study of indigo adsorbed on silver nanostructured surface. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 205 , pp. 465-469. 10.1016/j.saa.2018.07.059

Pichaandi, Kothanda Rama, Kabalan, Lara, Kais, Sabre and Abu-Omar, Mahdi M. 2017. Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study. Journal of Organometallic Chemistry 843 , pp. 62-65. 10.1016/j.jorganchem.2017.05.030

Pichaandi, Kothanda Rama, Kabalan, Lara, Amini, Hashem, Zhang, Guanghui, Zhu, Hanyu, Kenttämaa, Hilkka I., Fanwick, Phillip E., Miller, Jeffrey T., Kais, Sabre, Nabavizadeh, S. Masoud, Rashdi, Mehdi and Abu-Omar, Mahdi M. 2017. Mechanism of Me–Re bond addition to Platinum(II) and dioxygen activation by the resulting Pt–Re bimetallic center. Inorganic Chemistry 56 (4) , pp. 2145-2152. 10.1021/acs.inorgchem.6b02801

Pichaandi, Kothanda Rama, Kabalan, Lara, Kais, Sabre and Abu-Omar, Mahdi M. 2016. Mechanism of isomerization and methyl migration in heterobimetallic Rhenium-Iridium complexes: experimental and DFT study. Organometallics 35 (4) , 605–611. 10.1021/acs.organomet.6b00010

Suter, James L., Kabalan, Lara, Khader, Mahmoud and Coveney, Peter V. 2015. Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays. Geochimica et Cosmochimica Acta 169 , pp. 17-29. 10.1016/j.gca.2015.07.013
file

Tobon, Yeny A., Kabalan, Lara, Bonhommeau, Sébastien, Daro, Nathalie, Grosjean, Arnaud, Guionneau, Philippe, Matar, Samir, Létard, Jean-François and Guillaume, François 2013. Spin crossover complexes [Fe(NH2trz)3](X)2·nH2O investigated by means of polarized Raman scattering and DFT calculations. Physical Chemistry Chemical Physics 15 (41) , pp. 18128-18137. 10.1039/c3cp52505h

Marbeuf, A., Matar, S.F., Négrier, P., Kabalan, L., Létard, J.F. and Guionneau, P. 2013. Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]. Chemical Physics 420 , pp. 25-34. 10.1016/j.chemphys.2013.04.013

Suter, James, Groen, Derek, Kabalan, Lara and Coveney, Peter V. 2012. Distributed multiscale simulations of clay-polymer nanocomposites. MRS Online Proceedings Library 1470 , 6–11. 10.1557/opl.2012.1009

Kubicki, James D., Aryanpour, Masoud, Kabalan, L. and Zhu, Q. 2012. Quantum mechanical calculations on FeOH nanoparticles. Geoderma 189-19 , pp. 236-242. 10.1016/j.geoderma.2012.05.016

Kubicki, James D., Paul, Kristian W., Kabalan, Lara, Zhu, Qing, Mrozik, Michael K., Aryanpour, Masoud, Pierre-Louis, Andro-Marc and Strongin, Daniel R. 2012. ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite. Langmuir 28 (41) , 14573–14587. 10.1021/la303111a

Kabalan, L., Matar, S. F., Desplanches, C., Létard, J. F. and Zakhour, M. 2008. Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M=V, Ni) complexes. Chemical Physics 352 (1-3) , pp. 85-91. 10.1016/j.chemphys.2008.05.014

Kabalan, Lara, Matar, Samir F., Zakhour, Mirvat and Létarda, Jean François 2008. Ab initioMolecular and solid state studies of the feII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2.2'-bis-4.5-dihydrothiazine). Zeitschrift für Naturforschung B 63 (2) , pp. 154-160. 10.1515/znb-2008-0207

This list was generated on Fri Jan 17 05:33:18 2025 GMT.


Maintained by Cardiff University Information Services