PUBLICATIONS
ARTICLES
7. Multiscale Computational Approaches toward the Understanding of Materials
Marta Bordonhos, Tiago L. P. Galvão, José R. B. Gomes, José D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenço, José M. Pereira, Germán Pérez-Sánchez, Moisés L. Pinto, Carlos M. Silva, João Tedim, Bruno Zêzere
Adv. Theo. Simul. (2022)
6. Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO
João Tedim, Tiago L. P. Galvão, Kiryl A. Yasakau, Alexandre Bastos, José R. B. Gomes, Mario G. S. Ferreira
Front. Chem. 10 (2022) 1048313
5. Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles
Gerard Novell Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes, Tiago L. P. Galvão
Nanomaterials 12 (2022) 4039
4. CORDATA: an open data management web application to select corrosion inhibitors
Tiago L. P. Galvão, Inês Ferreira, Alena Kuznetsova, Gerard Novell-Leruth, Ci Song, Christian Feiler, Sviatlana V. Lamaka, Claúdia Rocha, Frederico Maia, Mikhail L. Zheludkevich, José R. B. Gomes, João Tedim
npj Materials Degradation 6 (2022) 48
3. Data Science Framework to Select Corrosion Inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Inês Ferreira, Alena Kuznetsova, José R. B. Gomes, João Tedim
Mater. Proc. 6 (2021) 32
2. Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes
J. Phys. Chem. C 124 (2020) 5624–5635
1. Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides
Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L. P. Galvão, Dziyana Boiba, Sergey Poznyak, Jorge Carneiro, João Tedim, José R. B. Gomes
Applied Clay Science 198 (2020) 105842
BOOK CHAPTERS
1. Chapter 22 - Emerging Trends in Smart Nanocontainers for Corrosion Applications
Tiago L. P. Galvão, Manon Wilhelm, José R. B. Gomes, João Tedim
Smart Nanocontainers, 1st Edition
Editors: P. Nguyen Tri, Trong-On Do, T. Nguyen
ISBN: 9780128167700
Elsevier
2020
https://doi.org/10.1016/B978-0-12-816770-0.00022-8
NATIONAL COMMUNICATIONS
13. Materials Data Science
Tiago L. P. Galvão
Materials Engineering MSc seminar
Aveiro, Portugal
2 November, 2021.
12. Selection of organic corrosion inhibitors for aeronautical applications through Machine Learning
Inês Ferreira, Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, Claúdia Rocha, Frederico Maia, José R. B. Gomes, João Tedim
CICECO Meeting 2021
Aveiro, Portugal
6-7 October, 2021.
11. State-of the art in molecular dynamic simulation for the knowledge of the mechanism of LDH under corrosive environment. Layer Double Hydroxide: Nitrate vs 2-Mercaptobenzothiazole delivery comparison
Gerard Novell-Leruth, Alena Kuznetsova, Germán Pérez-Sánchez, Tiago L. P. Galvão, João Tedim, José R. B. Gomes
CICECO Meeting 2021
Aveiro, Portugal
6-7 October, 2021.
10. Data Driven Tools to Select Corrosion Inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, Inês Ferreira, João Tedim, José R. B. Gomes
14th Physical Chemistry National Meeting
Coimbra, Portugal
29-31 March, 2021.
9. A molecular dynamics study of ionic interchange for (Zn2Al) layered double hydroxides materials
Gerard Novell-Leruth, Alena Kuznetsova, Germán Pérez Sánchez, Tiago L. P. Galvão, João Tedim, José R. B. Gomes
14th Physical Chemistry National Meeting
Coimbra, Portugal
29-31 March, 2021.
8. Composite machine learning models for multicondition evaluation of organic corrosion inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes
Jornadas CICECO 2020
Aveiro, Portugal
19-20 November, 2020.
7. Kinetic interchange of ions in layered double hydroxides: A Molecular Dynamics study
Gerard Novell-Leruth, Alena Kuznetsova, Tiago L. P. Galvão, Germán Peréz-Sanchéz, José R. B. Gomes, João Tedim
Jornadas CICECO 2020
Aveiro, Portugal
19-20 November, 2020.
6. Application of simple machine learning technique for fitting of gluconate release from layered double hydroxide
Alena Kuznetsova, Jorge Carneiro, Maksim Starykevich, Tiago L. P. Galvão, José R. B. Gomes, Mikhail L. Zheludkevich, João Tedim
Jornadas CICECO 2020
Aveiro, Portugal
19-20 November, 2020.
5. A molecular dynamics study of 2-mercaptobenzothiazole in (Zn2Al) layered double hydroxides
Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L. P. Galvão, Dziyana Boiba, Sergey Poznyak, JoãoTedim, José R. B. Gomes
XXVI Encontro Nacional da Sociedade Portuguesa de Química 2019
Porto, Portugal
24-26 July, 2019.
4. DataCor: Smart Data to Design Corrosion Inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes
Computer Modelling and Simulation Day 2019
Aveiro, Portugal
July 9, 2019.
3. Molecular dynamics study of layered double hydroxides
Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L. P. Galvão, Dziyana Boiba, Sergey Poznyak, JoãoTedim, José R. B. Gomes
Computer Modelling and Simulation Day 2019
Aveiro, Portugal
9 July, 2019.
2. Quantum Chemical and Data Driven Identification of Corrosion Inhibitors
Tiago L. P. Galvão, Alena Kuznetsova, Gerard Novell-Leruth, Mário G. S. Ferreira, João Tedim, José R. B. Gomes
Jornadas CICECO 2019
Aveiro, Portugal
11-12 June, 2019.
1. A molecular dynamics study of 2-Mercaptobenzothiazole in (Zn2Al) layered double hydroxides
Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L. P. Galvão, Dziyana Boiba, Sergey Poznyak, JoãoTedim, José R. B. Gomes
Jornadas CICECO 2019
Aveiro, Portugal
11-12 June, 2019.
INTERNATIONAL COMMUNICATIONS
6. Computer modelling of nanocontainers
José R. B. Gomes
M6 Meeting and Nanocontainers Workshop
VIPCOAT project
October 12-15, 2021.
5. Data Science Framework to Select Corrosion Inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Inês Ferreira, Alena Kuznetzova, José R. B. Gomes, João Tedim
1st Corrosion and Materials Degradation Web Conference
Online Event, MPDI
May 17-19, 2021.
4. Perspectives on the development of micro/nanocontainers for coatings: an integrated approach
João Tedim
1st Corrosion and Materials Degradation Web Conference
Online Event, MPDI
May 17-19, 2021.
3. Evaluate Organic Corrosion Inhibitors through Machine Learning
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetzova, João Tedim, José R. B. Gomes
Chemical Science Symposium 2020: How can machine learning and autonomy accelerate chemistry?
Online Event, Royal Society of Chemistry
September 29-30, 2020.
2. Computational and data guided approaches to understand corrosion inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Stanley U. Ofoegbu, Mikhail L. Zheludkevich, Mário G. S. Ferreira, João Tedim, José R. B. Gomes
Eurocorr 2019
Seville, Portugal
September 9-13, 2019.
1. Computer simulation of Zn-Al layered double hydroxides with intercalated anions
Tiago L. P. Galvão, José R. B. Gomes, Germán Pérez-Sánchez, Gerard Novell-Leruth, Alena Kuznetsova, Cristina S. Neves, João Tedim
Univerisity of Aveiro and Helmholtz Zentrum Geesthacht joint Summer School “Metallic Materials Design via Engineered Interfaces: from inner interfaces to functional coatings”
Aveiro, Portugal
June 13-14, 2019.
AWARDS
10. Best poster award
Data Driven Tools to Select Corrosion Inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, Inês Ferreira, João Tedim, José R. B. Gomes
14th Physical Chemistry National Meeting
Coimbra, Portugal
29-31 March, 2021.
WEB CONTENT
6. Institutional DATACOR website
Institutional website with relevant information about the project
5. Best poster award news
DATACOR divulgation on the CICECO webpage concerning the best poster award at the 14th Physical Chemistry Meeting
http://www.ciceco.ua.pt/index.php?menu=255&language=eng&tabela=geral_article&id_article=922
DATACOR divulgation page in LinkedIn
DATACOR divulgation page in the ResearchGate platform
https://www.researchgate.net/project/DATACOR-Smart-Data-to-Design-Corrosion-Inhibitors
Institutional and funding details about project DATACOR
http://www.ciceco.ua.pt/index.php?menu=208&language=eng&tabela=projectosdetail&projectid=975
1. DATACOR webpage
General project webpage with a general presentation of the project, all the details and most recent publications
CURED DATASETS
1. “Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning” Dataset
Corrosion inhibitor efficiencies and molecules descriptors obtained for 102 organic compounds, for two aluminum alloys (AA2024 and AA7075) and different pHs (4 and 10)
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes
http://dx.doi.org/10.17632/v5p322m2t8.2.
Models
1. “Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning” Model
A Random Forests machine learning predictive model was developed in the frame of the article, which can be used to identify promising organic corrosion inhibitors
Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes
https://doi.org/10.1021/acs.jpcc.9b09538.
Computer Applications
4. DATACORTECH: Artificial inteligence virtual screen of potential corrosion inhibitors for the protection of aluminum alloys
R Shiny app to design corrosion inhibitors based on a machine learning model
Tiago L. P. Galvão
2022
3. CORDATA: An Open Data Management Web Application to Select Corrosion Inhibitors
R Shiny app to select corrosion inhibitors among existing literature data
Tiago L. P. Galvão
2021
2. DATACOR Codes
Python 3 code developed to generate periodic supercells with different conformations of organic corrosion inhibitors adsorbed on top of metallic surfaces.
Gerard Novell-Leruth
2020
1. LDH-MBT Codes
Python 3 code developed to analyze layered double hydroxide structures, namely their angles and planes, from the Molecular Dynamics (MD) simulations done with the Gromacs package
Gerard Novell-Leruth
2020
Thanks are due to project DataCor (refs. POCI-01-0145-FEDER-030256 and PTDC/QUI-QFI/30256/2017) and project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, financed by national funds through the Fundação para a Ciência e a Tecnologia (FCT/MCTES) and co-financed by FEDER under the PT2020 Partnership Agreement.