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

Chemistry in confined space
Dr. Ioannis D. Petsalakis, Research Director
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Molecular capsules of many different types which self-assemble in the presence of appropriate guest species are well known. Within the capsules the behavior of molecules and their reactions may follow previously unknown pathways.  We study the structure of different cages, formed by different types of interactions as well as the structure and properties and reactions of molecules inside those cages.

Work in this area include the following: Calculations on the reaction energies of hydrogen bonded dimers in cages and the emission of trans-stilbene in cages explain experimental findings. Encapsulation complexes of hexyl- and cyclohexyl-halides in water soluble cavitands with urea rims. We report the use of chalcogen bonding to form container assemblies that are stable in water. We describe the effects of metal complexation on the molecular recognition behavior of cavitands with quinoxaline walls. The behavior of a,w-dienes sequestered within cavitands in aqueous (D2O) solution is described too and explained that hydrophobic forces drive the dienes into the cavitands in conformations that best fill the available space.


Key publications

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J. Am. Chem. Soc. 2020, 142, 5876

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Proc. Natl. Acad. Sci. USA 2019, 116, 17648


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Chemical Physics Letters 2019, 728, 174

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Angew. Chem. Int. Ed. 2018, 57, 15091


Recent publications (since 2013)

Chemistry in confined space


  • The Role of Electric Field, Peripheral Chains, and Magnetic Effects on Significant H-1 Upfield Shifts of the Encapsulated Molecules in Chalcogen-Bonded Capsules, Phys. Chem. Chem. Phys. 2021, 23, 19647






  • The Role of the Host-Guest Interactions in the Relative Stability of Compressed Encapsulated Homodimers and Heterodimers of Amides and Carboxylic Acids, Theor. Chem. Acc. 2014, 133 1503
    DOI: https:/








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