Mariela Martins Nolasco
  Auxiliary Researcher  
  phone: 351 234 370 360  
  extension: 23552  
  department: Chemistry  
  office: 15.3.27  
  group: 6 - computer simulation and multiscale modeling
  line: 2 - energy and industrial applications
  direct url:  
Short CV

2003: Degree in Analytical Chemistry, University of Aveiro, Portugal


2003-2007: PhD Chemistry, Thesis title: “C-H…O hydrogen bonds in supramolecular systems“,supervised by Prof. Paulo Ribeiro-Claro University of Aveiro, Chemistry Department, CICECO

2007-present: Post-Doc Student (FCT), Postdoctoral fellow at CICECO supervised by Prof. Luís Carlos, University of Aveiro, Physics Department, CICECO

Scientific Interests

Area of scientific activity


The background research work done in the PhD involved combined experimental-theoretical studies of the intermolecular association phenomena in simple and supramolecular systems, being included in the physical chemistry scientific area. Vibrational spectroscopy allows the detection of molecular association in condensed phase, while from the computational point-of-view, the quantum-chemical calculations (DFT and ab initio) provide information about the association mechanisms. Additionally, a new methodology PiMM- Pairs in Molecular Materials, which allows the complete assignment of the vibrational spectra and also the structural elucidation, was successfully developed. Apart from this, some computational studies of intermolecular interactions and spectroscopic properties involving cyclodextrins as second sphere ligands for organometallic complexes and also oxomolybdenum complexes as catalysts are research area of interest. At present, the research work is being developed in the group of Prof. Luis Carlos at the Physics Department of the University of Aveiro. It includes the development, characterization and computational and experimental modeling of new luminescent lanthanide materials and is being performed with the collaboration of some CICECO researchers. Ab initio calculations are being carried out to predict coordination geometries and also to interpret the vibrational spectra while IR, Raman and photoluminescence spectroscopies are used to fully characterize the lanthanide materials.


Domain of specialization: Supramolecular Chemistry, Vibrational and Photoluminescence spectroscopy, Computational Chemistry


Current research interests: Combined application of vibrational, photoluminescence spectroscopy and ab initio calculations in the study of intermolecular interactions in supramolecular structures

Present projects

Principal Investigator:


“Modeling visible-emitting lanthanide complexes for OLED-RGB applications: a computational-experimental approach”, FCT (PTDC/CTM-NAN/112168/2009)

Member of the team:

“Controlling the length scale through “chimie douce”: from inorganic functional materials to organic inorganic hybrids”, FCT (POCTI/CTM/46780/2002)


Latest News

ongoing scientific supervisions