Theoretical and Computational Chemistry and Materials Science
  Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
  Computer-aided design of carbon-based nanomaterials and hybrid open framework structures
  Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials
  Theoretical Inorganic and Organometallic Chemistry
  Theoretical and Numerical Methods for Photonics, Optoelectronics and Metamaterials
  Molecular Simulations of Polymer-based and Bio-based Nanostructured Systems

Theoretical and Computational Chemistry and Materials Science

Extended systems, molecules adsorbed on surfaces and nanohybrids
Dr. Ioannis D. Petsalakis, Research Director
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  1. Earlier work on functionalized nanocarbons e.g. fullerenes and nanohorns and chemical sensors.  Optimized structures and binding energies are calculated.

  2. The study of chemisorption of atoms and molecules on Si surfaces is of great interest.  Especially, the group IIIA metals and their nitrides at Si surfaces are very promising optoelectronic materials for many applications such as light emitting diodes, laser diodes, high power, and high temperature electronic devices.


Key publications

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Surface Science 2004, 572, 162

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J. Mol. Str: THEOCHEM 2007, 807, 11


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Chem. Phys. Lett. 2007, 448, 115

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Comp. and Theor. Chem. 2011, 965, 168







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