Background and activities
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2017) An explorative chemometric approach applied to hyperspectral images for the study of illuminated manuscripts. Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy. vol. 177.
- (2017) Predicting CO2 capture of ionic liquids using machine learning. Journal of CO2 Utilization. vol. 21.
- (2016) TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms. RSC Advances. vol. 6.
- (2016) KRAKENX: software for the generation of alignment-independent 3D descriptors. Journal of Molecular Modeling. vol. 22 (4).
- (2016) Quantitative structure-property relationship modelling of thermal decomposition temperatures of ionic liquids. Journal of Molecular Liquids. vol. 223.
- (2016) Computer-aided molecular design of imidazole-based absorbents for CO2 capture. International Journal of Greenhouse Gas Control. vol. 49.
- (2015) Artificial evolution of coumarin dyes for dye sensitized solar cells. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (41).
- (2015) Can chemometrics be used to guide the selection of suitable DFT functionals?. Chemometrics and Intelligent Laboratory Systems. vol. 142.
- (2015) A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes. Dyes and pigments. vol. 114 (C).
- (2015) Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells. Journal of Materials Chemistry A. vol. 3 (18).
- (2014) Rapid localization of bone fragments on surfaces using back-projection and hyperspectral imaging. Journal of Forensic Sciences. vol. 59 (2).
- (2014) Automated design of realistic organometallic molecules from fragments. Journal of Chemical Information and Modeling. vol. 54 (3).
- (2014) Automated building of organometallic complexes from 3D fragments. Journal of Chemical Information and Modeling. vol. 54 (7).
- (2014) Quantitative structure-property relationship modeling of Grätzel solar cell dyes. Journal of Computational Chemistry. vol. 35 (3).
- (2012) Is sensingspatiallydistributedchemicalinformation using sensorysubstitution with hyperspectralimaging possible?. Chemometrics and Intelligent Laboratory Systems. vol. 114.
- (2012) An evolutionary algorithm for de Novo optimization of functional transition metal compounds. Journal of the American Chemical Society. vol. 134 (21).
- (2011) PryJector: A device for in situ visualization of chemical and physical property distributions on surfaces using projection and hyperspectral imaging. Journal of Forensic Sciences. vol. 56 (4).
- (2010) Wiki based management of chemometric research projects. Journal of Chemometrics. vol. 24 (7-8).
- (2010) A knowledge-based approach for screening chemical structures within de novo molecular evolution. Journal of Chemometrics. vol. 24 (7-8).
- (2010) Microarray data classification using inductive logic programming and gene ontology background information. Journal of Chemometrics. vol. 24 (5-6).