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.)
Photophysics and photochemistry of water aggregates and their relevance to biological and nanotechnological systems.
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).
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.
The main responsible of this line is the Honorary Professor of the Universitat de València: Orlando Tapia Olivares. Development and application of the diabatic approach in the study of chemical processes.
Quantum-chemical characterisation of the structural, electronic and optical properties of pi-conjugated donor-acceptor systems used as electroactive materials in organic optoelectronic (light-generating) or photovoltaic (electricity-generating) devices.
Theoretical study of the non-covalent interactions that determine the supramolecular organisation of electroactive molecules forming associates and polymers with conductive and optical properties of interest in molecular electronics.
Theoretical design of transition metal ionic complexes for use as light-emitting materials in OLED (Organic Light-Emitting Diodes) and LEC (Light-Emitting Electrochemical Cells) electroluminescent devices.
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.
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.
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.
Theoretical modelling (Molecular and electronic structure, optical properties, substituent effects, polymer limit, solvent models (PCM), intermolecular interactions, excitonic coupling, energy transfer, photochemical processes) of organic pi-conjugated materials using a wide range of QC methods.
Application of quantum chemistry techniques to the study of metal surfaces and functionalised nanoparticles for use in technological applications.
Study of the effects of electronic sigma delocalisation on the electronic and optical properties of organogosilanes using high-precision mechanokinetic techniques.
Determination of sunlight absorption intensities of molecules in the atmosphere. Prediction of sunlight response mechanisms. Hg cycle in the Earth's atmosphere.
