Cyhoeddiadau
2021
- Kabalan, L.et al. 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, A.et al. 2021. Mechanistic and kinetic investigation on maximizing the formation of levoglucosan from cellulose during biomass pyrolysis. Fuel 286(P2), article number: 119444. (10.1016/j.fuel.2020.119444)
2019
- Kabalan, L.et al. 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, F.et al. 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)
2018
- Nardo, V. M.et al. 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)
2017
- Pichaandi, K. R.et al. 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, K. R.et al. 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)
2016
- Pichaandi, K. R.et al. 2016. Mechanism of isomerization and methyl migration in heterobimetallic Rhenium-Iridium complexes: experimental and DFT study. Organometallics 35(4), pp. 605–611. (10.1021/acs.organomet.6b00010)
2015
- Suter, J. L.et al. 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)
2013
- Tobon, Y. A.et al. 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.et al. 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)
2012
- Suter, J.et al. 2012. Distributed multiscale simulations of clay-polymer nanocomposites. MRS Online Proceedings Library 1470, pp. 6–11. (10.1557/opl.2012.1009)
- Kubicki, J. D.et al. 2012. Quantum mechanical calculations on FeOH nanoparticles. Geoderma 189-19, pp. 236-242. (10.1016/j.geoderma.2012.05.016)
- Kubicki, J. D.et al. 2012. ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite. Langmuir 28(41), pp. 14573–14587. (10.1021/la303111a)
2008
- Kabalan, L.et al. 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, L.et al. 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)