Dr. Lara KabalanPost Doc | Theory, Modeling, and Simulation
Multiscale simulations from the molecular level to the classical MD simulations: Density Functional Theory DFT (Gaussian, Jaguar, VASP); Ab initio Molecular dynamic (CPMD, VASP); Classical MD simulation (LAMMPS); Homogeneous and heterogenous Catalyst, intercalation and exfoliation of clay sheets with polymers and their ensuing properties, nanocomposites, molecular magnetism, transition of spin crossover complexes and their photomagnetic properties.
- B.S. on Physical Chemistry, Lebanese university, Beirut-Lebanon, 2005
- Master’s Degree on nanophysics, Lebanese University, Beirut-Lebanon, 2006
- PhD on Physical Chemistry "Theoretical Studies of magnetic properties, spectroscopic and switching of molecular complexes containing Fe(II)", University of Bordeaux1-Bordeaux-France, 2010.
Before joining QEERI, Dr. Kabalan worked as a Postdoc - Research Associate at the University College London UK and Qatar University from May 2011 till July 2014 where she was interested on Clays and their interactions with polymers and biopolymers. The research was mainly Ab-initio and Classical Molecular Dynamics. Previously she worked from May 2010 till April 2011 as a Postdoc at the at University State of Pennsylvania- state college-USA, studying structure and properties of disordered iron-oxyhydroxides by Gaussian and VASP. Lara Kabalan has numerous peer reviewed publications as well as scientific and outreach national and international talks.
Dr. Lara’s has also taught at the University of Bordeaux 1 General Chemistry, General Physics, 1st year Chemistry as well as Computational Quantum Chemistry for 2nd year of Theoretical Chemistry.
- M.Y. A. Tobon, L. Kabalan, S. Bonhommeau, A. Grosjean, P.Guinneau, S. Matar, J. F. Letard, F. Guillaume,
“Vibrational properties of the spin crossover complexes Fe(NH2Trz)3(X)2.nH2O investigated by means of Raman scattering and DFT calculations.”, Phys. Chem. Chem. Phys., 15, 18218, 2013
- A. Marbeuf, P. Négrier, S. F. Matar, L. Kabalan, J. F. Létard, P. Guionneau,
“Molecular Dynamics of Spin Crossover: the (P,T) phase diagram of Fe(PM-BIA)3(NCS)2 Chemical Physics, 420, 25–34, 2013
- J. Kubicki , K. W. Paul, L. Kabalan, , Q. Zhu, M. Mrozik, M. Aryanpour, A. M. Piere Louis, D. R. Strongin,
“Density functional theory calculations on the structure, energetics and vibrational spectra of phospahte adsorbed on the (010), (001), (101), (100) and (210) surfaces of goethite”, Langmuir, 28,14573-14587, 2012.
- L.Kabalan, S.F. Matar,
"Molecular and solid state DFT studies of the magnetic and chemical bonding properties within [Fe (pz)2]X complex", Chemical Physics, 359, 14, 2009.