Research Interests

Dr. Ali Kachmar applied a number of theoretical approaches to study the electronic structure properties, relative stability and reactivity of molecular catalysts for Energy Conversion and Storage, as well as new material for fuel cell and Li-Ion batteries applications. He has a good experience with electronic structure calculations and good practice of Density Functional Theory and Car-Parrinello Molecular Dynamics.

Full list of Publications


  • Ph. D. in Physical Chemistry, Louis Pasteur University, Strasbourg, France, 2008.
  • M. Sc. in Physics-Condensed Matter, Louis Pasteur University, Strasbourg, France, 2005.
  • B. Sc. in Physics, Lebanese University, Faculty of Sciences, Beirut, 2004.

Professional Experience

Dr. Ali Kachmar joined the group of Dr. Carlo Massobrio & Dr. Marc Bénard for his PhD and worked, in the field of Quantum chemistry and Car-Parrinello Molecular Dynamics simulations. After his PhD defense in November 2008, he joined the French Atomic and Alternative Energies Commission (CEA) in Grenoble where he worked on the Hydrogen production and oxidation of electro-catalytic bio-inspired materials. In 2010, he participated in an international industrial project between CEA, Nissan, and the National Research Council of Canada. He joined beginning of 2011 the Chemistry Department at Simon Fraser University (Canada) to work on the simulations of metal/solution interfaces. Prior to joining QEERI in 2014, he was Research Associate at the Laboratory of Theoretical Physics of Condensed Matter (Pierre & Marie Curie), where he worked with Prof. Matthieu Micoulaut on First Principles simulations of chalcogenides glasses and supercooled liquids.


  • Laboratory Abroad Opportunity from Qatar Environment and Energy Research Institute, 2015.
  • PhD Fellowship from the French Ministry of National Education, Research and Technology, 2005.

Selected Publications

  • Thermal effects on CH3NH3PbI3 Perovskite from Ab-initio molecular dynamics simulations, M. Carignano, A. Kachmar, J. Hutter, J. Phys. Chem. C, 119, 8991-8997, (2015).
  • Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics, M. Bauchy, A. Kachmar, M. Micoulaut, J. Chem. Phys. 141, 194506 (2014).
  • Conformational Changes in a Flexible, Encapsulted Dicarboxylate: Evidence from Density Functional Theory Simulations”. A. Kachmar, M. Bénard, M.-M Rohmer, M. Boero, C. Massobrio, J. Phys. Chem. A, 113, 9075-9079, (2009).
  • A new class of efficient electro-catalysts for the reduction of protons into hydrogen based on [Mo2O2S2]2+ building block. B. Keita, S. Floquet, J. F.Lemonnier, E. Cadot, A. Kachmar, M. Bénard, M.-M. Rohmer, and L. Nadjo, J. Phys. Chem. C, 112, 1109-1114, (2008).