Research group
High Performance Computing in Molecular Modelling
Position
Academic Staff
Natália Cordeiro studied Chemistry followed by a PhD in Theoretical Chemistry at the University of Porto, also carrying out theoretical research in both Barcelona and Pisa. In 2003, she became an Associate Professor at the Faculty of Sciences of University of Porto, and heads now the “Cheminformatics and Materials” research group at LAQV. She is the author of 300+ SCI works and 25+ book chapters. She has been also performing extensive evaluation work for several research national and foreign entities.
Areas of expertise: Theoretical and Computational Chemistry; Quantum Mechanics Calculations; Molecular Modelling and Simulations; Machine Learning Tools; Catalysis; Materials Science; Nanotechnology; Materials & Drug Design; (Eco)Toxicity.
Representative Publications
Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements
10.1021/jp512144g
Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach
10.1016/j.ecoenv.2012.03.018
A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions
10.1021/jp101035r
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
10.1021/acs.jcim.9b00295
