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.

• Genetic analysis in solid tumours in children. At European level, we participate in the establishment of a uniform nomenclature, a standard operating procedure and quality validation studies, essential to obtain and maintain a high quality of the results of fluorescent in situ hybridisation, single nucleotide polymorphism and sequencing (FISH, SNPs and NGS) used for therapeutic stratification in neuroblastoma. 
• Identification of new genetic factors and digital microscopic analysis with prognostic value in low prevalence tumours (rare tumours). 
• Obtaining and characterising cell lines derived from fresh tumours of neuroblastic and skeletogenic tumours in children. 
• Establishment and characterisation of in vivo models (2D and 3D) of neuroblastic tumours. 
• Marker expression studies in paediatric solid tumours and colorectal carcinoma. 
• Digital pathology studies of the tumour microenvironment.

Our research aims to generate applied knowledge in the areas of organic chemistry, catalysis and materials science. We seek to generate scientific knowledge through originality and multidisciplinarity.

As specialists in Organic Chemistry we aim to bring our vision to the creation of molecular complexity, all geared towards sustainability and efficiency in coherence with sustainable development goals. Specifically, our study focuses on:

• The design of new functional materials and the development of alternative applications in catalysis and energy. 
• The use of MOF/COV-type systems that can generate high-density functional interfaces resistant to extreme environments.
• The development of new synthetic pathways for obtaining molecular complexity through processes in line with green chemistry.
• The use of hydrogen self-transfer processes to activate diols and generate new structures.
• The development of new structures for photovoltaic systems.
• The development of original methodologies to access polyaromatic compounds from simple structures and with catalysis.

The group specialises in the design, programmed synthesis and characterisation of mono-and polynuclear coordination compounds with pre-established crystal structures and spin topologies. In particular, the group's preparative strategy is based on the conception and use of the complex as a ligand, i.e. a stable compound that acts as a ligand against solvated metal ions or complexes preformed with the unsaturated coordination sphere. This precursor species may already carry one or several functions (chirality, photo- or redox-active, paramagnetic, etc.), bearing in mind the multifunctionality of the desired final species. This work is eminently basic in nature, i.e. fundamental, and the main results obtained include the following:

1. Design, materialisation and characterisation of the first examples of one-dimensional bimetallic compounds with ferromagnetic coupling and magnet behaviour (magnet chains). 
2. First examples of chiral magnet chains.
3. First examples of rational design and materialisation of photomagnetic or redox-magnetic switches with oxamate-complexes. 
4. Obtaining and characteristion of the first molecular-based proton magnet.
5. Programmed preparation and characterisation of the first example of bimetallic oxalate-complex (tri-and tetranuclear) with molecular magnet properties.
6. Preparation of porous coordination polymers with gas and solvent absorbing properties.
7. Design of chemical switches based on pH-based oxamate-complexes that facilitate the emulsion of an organic phase in water with a view to accelerating catalytic processes in homogeneous phase.
8. Design and characterisation of hexa-coordinated mononuclear compounds of Co(II) and Mn(III) that constitute novel examples of Single Ion Magnets (SIMs).
9. Design and materialisation of the first examples of photoactive and magnetic molecular precursors based on oxamate-complexes.
10. Preparation and characterisation of multiferroic coordination compounds: coexistence of ferromagnetism, ferroelectricity and non-linear optics (true multifunctional compounds designed to order).
11. Modelling and interpretation of magnetic properties through the Spin Hamiltonian and theoretical calculations of the DFT and MonteCarlo type, both Quantum and Classical.

Materials science and technology covers a wide range of disciplines, techniques and methods designed for the development of materials in the service of society’s new challenges. 
In this context, the INNOMAT group, integrated in the Institute of Material Science of the Universitat de València, focuses its research around two subjects with a clear complementarity. The first deals with the development of innovative protocols for preparing porous, mesoporous or nanostructured materials with characteristics that allow its use in a wide variety of applications: sensors, catalysts, coatings, analysis, restoration and preservation of historical heritage, etc. These materials are specifically designed either to amplify some of the physical or chemical properties of their components, or to devise new ones from an intelligent design. This goal requires the monitoring of many parameters related to the physical, chemical and structural nature of the compounds obtained. Thus the use of the appropriate characterisation techniques is needed, as well as the development of other techniques of innovative nature, distinguished by their specific properties and high added value: high spatial resolution, high sensitivity, versatility or portability. The analysis of the physical and chemical properties of materials and the development of new characterisation techniques is therefore the second main activity of the group. This double purpose on characterisation and development combines the collaborative effort of physics and chemistry researchers, by whom it is integrated. Then, it provides the group with a clear multidiscipliinary nature. More specifically, the group develops the following activities:

1. Design and synthesis of innovative materials:
   • Oxidic and non-oxific materials: preparation and characterisation of oxidic materials with variable-sized particles.
   • Massive and porous nanoparticles with the incorporation of several multifunctional groups for applications in diagnosis and drug delivery.
   • Mesoporous nanocomposites containing gold nanoparticles for the catalytic decomposition of CO and VOCs (volatile organic compounds).
   • • Silica-polymer nanocomposites for controlled delivery applications, remediation (CO2 capture) and sensors.
   • Porous silica modified with inorganic species, organic groups and coordination complexes, as heterogeneous catalysts for green chemistry.
   • Hybrid functionalised silica for detecting VOCs.
   • Materials for the restoration and conservation of cultural heritage.
2. Development of material characterisation innovative techniques
   • Adaptation of a spectrometer Ramar to use it on the research of cultural heritage items, allowing measures in situ, without simple taking.
   • Adaptation of a portable spectrometer EDXRF to use it on the research of cultural heritage items, allowing measures in situ, without simple taking.
   • Adaptation of an atomic force microscope for the optical and electric characterisation of high spatial resolution nanomaterials.

Chemistry of Molecular Materials: Polyoxometalate chemistry, Inorganic magnetic clusters, Inorganic molecule-based magnets, New molecular conductors, Hybrid organic-inorganic molecular materials combining magnetism with conducting or optical properties, Organized magnetic films, Electroactive conducting polymers.

Physical Characterization of Molecular Materials: Magneto-structural properties (ac and dc susceptibilities, magnetization, ESR, Inelastic Neutron Scattering, single-crystal X-ray diffraction), Transport properties (single-crystal electrical conductivities, magnetoresistance).

Models In Molecular Magnetism: Exchange interactions in large magnetic clusters and low dimensional magnets, Energy levels and magnetic properties, Exchange interactions between orbitally degenerate centers, Double exchange and electron delocalization in Mixed Valence systems.

Molecular Electronics Devices: SPIN- OLEDs (Organic Light-Emitting Diode), SPIN Valves, OFETs (Organic Field Effect Transistors).

Development of 2D and 3D porous materials with applications in catalysis, magnetism and environmental remediation. In particular, the group works with a type of materials called porous coordination polymers or metal-organic frameworks (MOFs). To this end, we use the tools offered by coordination chemistry to synthesise materials with known architectures, high structural stability and the possibility of functionalising the pores of the materials "à la carte" using the "complex as ligand" technique. This allows the effective use of these materials both for the selective capture of pollutants and for the preparation of subnanometric metal clusters for application in catalysis.

The development of new complex chemical systems for industrial application, such as chemical sensors or new materials for controlled release, requires a multidisciplinary approach; including knowledge of fields such as analytical, organic and inorganic chemistry, electronics and engineering. The Research Group on Organic Materials for Detecting and Controlled Release, MODeLiC, of the Universitat de València, mainly works on two research lines:

1. Synthesis, characterisation and assessment of chemical sensors for the detection of all kinds of small species with environmental and biomedical applications. In this field, the group has been working in recent years on the design and assessment of sensors, mainly colorimetric and fluorometric, for the detection of chemical warfare agents (nerve gases). Over the last few years, work on sensors for this type of agents has aroused great interest in the international community as the existing methods are expensive and require specialised personnel, which makes their use complicated in situations of attack with this type of agents on civilians. The group’s second area of interest is the detection of pollutant gases. The area of application in this case is both industrial and in public environments. Within this section, the group is working on sensor preparation for nitrogen oxides, hydrogen cyanide, hydrogen sulphide and other pollutant gases. It is noteworthy that some of these gases (nitric oxide, hydrogen sulphide) are species found in cells and are responsible for certain biological responses. For this reason, work is also being done on the assessment of the sensory response of prepared compounds in cells. More recently, work has been carried out on the preparation of colorimetric sensors for the detection of chemical submission drugs (particularly, GHB) in beverages. The prepared sensors are able to recognise the presence of the drug in all types of drinks. These sensors can be used “in situ” by anyone as they are easy to use, safe and selective.

2. Design and characterisation of materials for the controlled release of drugs, highlighting applications in the treatment of osteoporosis, ulcerative colitis and Crohn’s syndrome and the detection and treatment of solid tumours (hypoxic environments). One of the current challenges raised in drug development is to find new methods or delivery systems that represent more effective and safer alternatives than the pharmaceutical forms already available. Therefore, in many cases, it is advisable to look for alternative dosage forms that allow better access of the drug to its place of action. In order to improve the control of drug release, our group employs a new approach consisting of the preparation of “smart materials” that are regulated by external stimuli. The design of nano- or micromaterials functionalised with molecular gates is a very fertile and promising area of work that is taking traditional coordination chemistry and supramolecular chemistry to the boundaries of nanoscience, molecular biology and biochemistry. These systems are inspired by bio-channels and bio-gates and generally by biological processes that originate transformations triggered by specific chemical species. The study of this release model can be applied to a large number of pathologies, but our group is studying inflammatory bowel disease (IBD). This disease includes two related pathologies, ulcerative colitis (UC) and Crohn’s disease (CD). Furthermore, the preparation of theranostic materials is a research field that is arousing more interest every day. These materials allow simultaneous detection of a pathology and its treatment. In this field, organic-inorganic hybrid materials have proven to be a very useful alternative for obtaining this type of compounds.

Functional conjugated organic oligomers and polymers constitute an interesting group of materials for their application in optoelectronic devices. The combination of the mechanical properties (i.e. plasticity and processability) with their tuneable electrical and optical properties (conductivity, photo- and electroluminescence) makes them very attractive components, allowing for low-cost flexible thin films light-emitting diodes (LEDs), lasers, displays, photovoltaic cells, detectors or field-effect transistors (FETs). In the last 20 years, something that emerged as a promising field for new materials and applications has evolved to real industry with commercial products on the market.

The performance of the organic-based devices relies on several complementary processes which take place in the active layer, such as optical absorption, energy migration and emission as well as charge generation, transport and recombination. In order to understand these processes, it is necessary to acquire a deep knowledge in the nature and properties of the materials in the active layer. This concerns the intrinsic molecular properties, i.e. nature and (torsional) flexibility of the molecular backbone, effective conjugation length and substitution pattern, but also the specific arrangement of the molecules in the layer, which in turn is controlled by their intrinsic properties. The systematization of the relationship between the molecular structure, and their electronic and optical properties is thus the starting point in the rational design of new materials with improved properties. The design of materials prior to synthesis has become an important subject in material science, where theory works hand in hand with chemistry, physics, and device technology in a multidisciplinary approach. The last 10 years saw a rapid evolvement of quantum-chemical methods for the reliable prediction of material properties together with increasing computing capabilities. However, meaningful results require a profound knowledge on the possibilities and limits of the different quantum-chemical methods, only provided by specialists, but working in an interdisciplinary environment. My methodological toolbox ranges from cost-efficient semi-empirical methods, via density-functional based approaches, to different ab-initio methods, making use of various quantum-chemical packages to exploit the full spectrum of reliable theoretical description.

With the knowledge of the appropriate quantum-chemical method at hand, it is possible to determine accurately neutral and charged species of conjugated organic molecules in their ground and excited state. This concerns the molecular geometry and conformation, IR and Raman vibrational spectra, orbital energy and topology, electron affinity and ionization potentials, energy as well as the intensity and vibronic properties of electronic transitions. Similarly, intermolecular effects can be treated to extract excitonic and electronic couplings for modelling solid state spectra, and energy and charge transport properties, thus becoming an indispensable instrument in material design.

Synthesis, characterisation and processing at the micro and nanometric scale of molecular compounds that switch between one or more electronic states. The immediate goal is to obtain new functional materials capable of responding to external stimuli (temperature, pressure, light or analytes) in a controlled and detectable way. The ultimate goal is the integration of these materials in devices such as molecular switches, molecular sensors, molecular memories or opto-electronic devices.