I initiate my scholar activity in 2004 as a PhD student just after completion of the Degree in Applied Chemistry, with a final classification of 17/(20), with excellent marks in Thermodynamics, Computational Sciences, and Physical-Chemistry and Organic Chemistry group of disciplines. I was awarded a prize as second-best student of Applied Chemistry (2003/2004). During the PhD I developed laboratorial and chemoinformatic work on physico-chemical properties of ionic liquids and prediction of chemical reactivity of groups of reactions. I developed, during the Posdoc, work on Phase Behaviour and CO2 capture systems. The recent aim of my research consists on the study of CO2, organic molecules and Ionic Liquid-based systems from a chemoinformatic perspectives The applications consist on: 1 - Phase-equilibrium studies, prediction and comprehension of the reasons behind a certain configuration's behaviour. 2 - Recognition of generical characteristics of chemical systems, pure compounds and mixtures that correspond to a certain physico-chemical property-value and optimize predictive ability.
Chemoinformatics
Phase Equilibrium
Physico-Chemical Properties
Thermodynamics
Green Chemistry
Gonçalo V. S. M. Carrera*, Mariana L Cruz, Kyrylo Klimenko, José M. S. S. Esperança, João Aires-de-Sousa, Prediction of Phase Composition Profile of Three‐Compound Mixtures in Liquid‐Liquid Equilibrium: A Chemoinformatics Approach, ChemPhysChem 2022, 23, e2022003. https://doi.org/10.1002/cphc.202200300
Gonçalo V. S. M. Carrera*, The melting point profile of organic molecules: A Chemoinformatic approach, Adv. Theory Simul., 2022, 5, 2200503. https://doi.org/10.1002/adts.202200503
Gonçalo V. S. M. Carrera*, João Inês, Carlos E. S. Bernardes, Kyrylo Klimenko, Karina Shimizu, José N. Canongia Lopes, The Solubility of Gases in Ionic Liquids: A Chemoinformatic Predictive and Interpretable Approach, ChemPhysChem 2021, 22, 1-12. https://doi.org/10.1002/cphc.202100632
Gonçalo V. S. M. Carrera,* Manuel Nunes da Ponte, Luís P. N. Rebelo, Chemoinformatic approaches to predict the viscosities of ionic liquids and ionic liquid-containing systems. ChemPhysChem, 2019, 20, 2767-2773, (Cover Feature). https://doi.org/10.1002/cphc.201900593
Gonçalo V. S. M. Carrera*, Anabela Raymundo, Francisco M. Braz Fernandes, Noémi Jordão, Isabel Sousa, Manuel Nunes da Ponte, Luís C. Branco*, Tetramethylguanidine-based gels and colloids of celulose, Carb. Polym. 2017, 169, 2017, 58-64. https://doi.org/10.1016/j.carbpol.2017.03.084
Gonçalo V. S. M. Carrera *, Noemi Jordão , Luís C. Branco * and Manuel Nunes da Ponte, CO2 capture systems based on saccharides and organic superbases, Faraday Discuss., 2015, 183, 429-444. https://doi.org/10.1039/C5FD00044K
Gonçalo V. S. M. Carrera*, Noemi Jordão, Miguel M. Santos, Manuel Nunes da Ponte, Luís C. Branco*, Reversible Systems based on CO2, Amino-acids and Organic Superbases. RSC Adv., 2015, 5, 35564-35571.https://doi.org/10.1039/C5RA03474D
Gonçalo V. S. M. Carrera, Zoran Visak, Rafal Bogel-Lukasik, Manuel Nunes da Ponte, "VLE of CO2 + glycerol + (ethanol or 1-propanol or 1-butanol)" Fluid Phase Eq. 303, 2011, 180-183. https://doi.org/10.1016/j.fluid.2011.01.019
Gonçalo V. S. M. Carrera, Carlos A. M. Afonso, Luís C. Branco, “Interfacial properties, densities and contact angles of Task Specific Ionic Liquids”, J. Chem. Eng. Data, 2010, 55(2), 609–615. https://doi.org/10.1021/je900502s
Gonçalo V. S. M. Carrera, Sunil Gupta, João Aires-de-Sousa, “Machine learning of chemical reactivity from databases of organic reactions”, J. Comput. Aided Mol. Des. 2009, 23(7), 419-429. https://doi.org/10.1007/s10822-009-9275-2
Gonçalo V. S. M. Carrera, Luís C. Branco, João Aires-de-Sousa, Carlos A. M. Afonso, Exploration of quantitative structure-property relationships (QSPR) for the design of new guanidinium ionic liquids, Tetrahedron. 2008, 64(9), 2216-2224. https://doi.org/10.1016/j.tet.2007.12.021
Gonçalo Carrera, João Aires-de-Sousa, "Estimation of melting points of pyridinium bromides ionic liquids with decision trees and neural networks", Green Chemistry 2005, 7(1), 20-27. https://doi.org/10.1039/B408967G