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 |
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 |
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 |
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 |
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 |