Research interests

The UIQT groups are interested in both development and application of Theoretical Chemistry models.

Research Lines

The research activities of the UIQT groups are related to a number of research programs (1 to 7).
The research programs are given first and the main research lines are
given below. The research programs to which each line is related to are
given within parentheses.


Prioritary research programs

  1. METHODOLOGY
  2. MOLECULAR PROPERTIES IN GROUND AND EXCITED STATES
  3. BIOCHEMICAL APPLICATIONS
  4. APPLICATIONS IN CATALYSIS
  5. MOLECULAR MATERIALS
  6. ATMOSPHERIC CHEMISTRY
  7. ASTROPHYSICAL MOLECULES

Research lines

METHODS AND PROGRAMING (R. Programs 1,2,3,6,7)
  • Potential Energy Surfaces and spectroscopic transitions
  • Coupled Cluster and Dressed Hamiltonians
  • Molecular properties (ab-initio and semi-empirical)
  • Rydberg ground and excited states (ab-initio and model potential approaches)

REACTION MECHANISMS (R. Programs 2,3)
  • Heterogeneous catalysis: aromatics isomerization (TERGAL), alkanes isomerization (fuels), olefins oxidation (metacrylates), methane polymerizations(essences, gaz usage)
  • Enzymatic catalysis: structure-activity relationship
  • Pharmacological activity, enzymatic reactions, molecular associations
  • Atmospheric chemistry: tropospheric oxidations mechanisms

EXCITED STATE QUANTUM CHEMISTRY: THEORETICAL PHOTOCHEMISTRY (R.Programs 1,2,3)
(link to http://www.uv.es/qcexval)
  • Theoretical spectroscopy
  • Photophysics and photochemistry of biomoleculaes
  • ADN/ARN photochemistry
  • Photosyntetic photochemistry
  • Photochemitherapy
  • Biochemical photoisomerizations
  • Molecular reaction dynamics


ELECTROACTIVE MOLECULAR MATERIALS (R. Programs 2,5)

(link to http://www.uv.es/qcmatmol/)

  • Novel organic materials as electron acceptors and donors: TTF and TCNQ derivatives.
  • Non-covalent donor-acceptor interacting systems: Fullerene C60 − extended TTF dyads.
  • Structural, electronic, and optical properties of p-conjugated oligomers with eficient semiconductor characteristics: Oligothiophenes and related systems.
  • Electroluminiscent transition-metal complexes.
  • Lowest-excited electronic states: Photoinduced charge-transfer processes.

MOLECULAR SIMULATIONS AND MODELLING (R. Program 1,2,3)

  • Topological and geometrical molecular properties.
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