The main objective of the QCEXVAL group is to determine, with high precision, chemical mechanisms derived from the interaction between visible-UV radiation and relevant molecular systems in biology, medicine, nanotechnology and the environment, thus establishing the basis for predicting innovative electronic properties and proposing new molecules for their applied use in these fields. To this end, the tools of theoretical and computational chemistry and computationally powerful computer farms are used. Furthermore, we contribute to the development of new methodologies and computational procedures to solve highly complex problems.
- Research in Quantum Chemistry of the Excited Electronic State in Systems of Interest in Biology, Medicine, Nanotechnology and Environment.
- Photochemistry in the darkness - Relation between photochemistry and chemiluminescence
Prediction of phenomena in which a chemical reaction induces a photochemical process without the use of light, and of biological, medical and nanotechnological relevance. Examples: Creation of UV-type lesions in the darkness; Activation of the vision process in the darkness.
- Sunlight induced chemistry in the Earth's atmosphere
Determination of sunlight absorption intensities of molecules in the atmosphere. Prediction of sunlight response mechanisms. Hg cycle in the Earth's atmosphere.
- Development and application of methods for the simulation of linear and non-linear optical spectroscopy in molecular systems
Theoretical development of methods for the precise simulation of linear and non-linear optical spectroscopy techniques and their application in molecular systems, particularly focused on the analysis of dynamic processes in the excited electronic state and the precise determination of absorption and emission intensities in condensed phases.
- Bio- and computational and theoretical chemiluminescence
Determination of chemiluminescence and bioluminescence mechanisms. Understanding of electronic structure properties necessary to produce an efficient chemical excitation. Characterisation of different mechanisms (non-catalysed, intra- and intermolecular catalysed, etc.)
- Photoionisation processes in DNA
Molecular mechanisms that mediate the absorption of high-energy light (VUV and higher) producing the loss of one or more electrons resulting in DNA photoionisation.
- Photochemistry and luminescence in nanotechnology
To determine the reasons of the emitter/non-emitter behaviour of organic and inorganic molecules of interest in optoelectronics and photovoltaic devices. To improve efficiency by identifying and eliminating unwanted photochemical processes. Photochemistry of boranes and organic molecules with great pi-type conjugation.
- Damage and repair mechanisms in DNA/RNA
Study of photoinduced processes that lead to the production of lesions on the DNA. Determination of photostability and photoreactivity properties of the DNA/RNA components. Function of reactive oxygen/nitrogen species, low-energy electrons and other endogenous/exogenous reactive agents in DNA/RNA damage. Damage mechanisms by photosensitisation (photodynamic therapy for the treatment of cancer).
- Biowater and nanowater
Photophysics and photochemistry of water aggregates and their relevance to biological and nanotechnological systems.
- RUBIO MAS, MERCEDES
- PDI-Contractat/Da Doctor/A
- CARMONA GARCIA, JAVIER
- Doctorand.
- CUELLAR ZUQUIN, MARIA JULIANA
- Doctorand.
- NAVARRETE MIGUEL, MIRIAM
- Doctorand.
- ABDELGAWWAD -, ABDELAZIM MOHAMED
- Doctorand.
Burjassot/Paterna Campus
Science ParkC/ Catedrático José Beltrán, 2
46980 Paterna (Valencia)
