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
- (2018) The dye-sensitized solar cell database. Journal of Cheminformatics. vol. 10 (18).
- (2018) Designing High-Refractive Index Polymers Using Materials Informatics. Polymers. vol. 10 (1).
- (2018) Predicting Ionic Liquid Melting Points using Machine Learning. Journal of Molecular Liquids. vol. 264.
- (2018) In silico prediction and experimental verification of ionic liquid refractive indices. Journal of Molecular Liquids. vol. 264.
- (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) 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) Exploring c-Met kinase flexibility by sampling and clustering its conformational space. Proteins: Structure, Function, and Bioinformatics. vol. 80 (4).
- (2012) Fast protein structure alignment using Gaussian overlap scoring of backbone peptide fragment similarity. Bioinformatics. vol. 28 (24).