THEORETICAL & PHYSICAL CHEMISTRY INSTITUTE
 
  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

Design of multifunctional open framework materials

Open Framework Materials constitute a continuously growing class of porous crystalline materials that has attracted a lot of attention in the past few years. The two most known subcategories of this class are Metal-Organic Frameworks (MOFs) and Covalent-Organic Frameworks (COFs), which are further divided to smaller groups. MOFs are a class of hybrid porous materials that combine chemically bonded inorganic nodes containing metal centers and organic linker moieties, leading to the creation of a crystalline solid with well-defined pore structure. The large variety of inorganic nodes and organic linkers can provide porous materials with various topologies and tailor-made properties. Moreover, their chemical properties can be adjusted by the presence of functional groups in their pores, grafted on certain positions on the organic linkers. Open Framework materials have been considered as extremely promising materials for a large variety of applications, including gas storage and separation related to energy and environmental applications. Our research activity in these areas consider the design of Open Framework materials with enhanced hydrogen and methane storage capacities and the selective capture of gases with significant environmental impact such as carbon dioxide, hydrogen sulfide and fluorinated gases. Moreover, we have extended our research methodology in designing functionalized MOFs which will be able to selectively capture organic and inorganic pollutants by tailoring the host-guest interactions.

 

Key publications

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J. Am. Chem. Soc. 2016, 138, 1568-1574

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J. Phys. Chem. A 2019, 123, 6080-6087

   

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ACS Appl. Mater. Interfaces 2017, 9, 44560-44566

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J. Phys. Chem. C 2015, 119, 22001-22007

 

Recent publications (since 2013)

Design of multifunctional open framework materials

 

 

 

 

 

 

 

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