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

Ab initio electronic structure calculations on free molecules
Dr. Ioannis D. Petsalakis, Research Director
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Quantum mechanical methods are employed to carry out research in molecular physics and computational chemistry. Large-scale ab initio configuration interaction methods as well as advanced theoretical methods developed by the group (complex coordinate rotation methods, multi-channel quantum defect theory), are employed to study various processes in excited electronic states and highly excited electronic states of small molecules and excimers, including spectral perturbations, predissociation and vibrational autoionization. 

The results of these high-quality computations are related to spectroscopy, astrophysics and the chemistry of the interstellar space and upper atmosphere.  Development of advanced methods by our group was necessary for investigations of structure and processes in excited and highly excited states of small molecules, including photodissociation, vibrational predissociation and dissociative recombination. 


Key publications

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Chem.Phys.Lett. 2011, 508, 17

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Molecular Physics 2007, 105, 333


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Chem. Phys. Let. 1999, 305  465

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J. Phys B 1996, 29, 4543


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J.Chem.Phys. 2001, 115, 10394








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