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Identification

Personal identification

Full name
Alexandre Lopes de Magalhães

Author identifiers

Ciência ID
051F-D374-754F
ORCID iD
0000-0002-1162-2089
Education
Degree Classification
1997
Concluded
 Doutoramento em Química (Doutoramento)
Major in Química Teórica/Computacional
Universidade do Porto Faculdade de Ciências, Portugal
"Interacções Moleculares Num Sistema de Interesse Biológico" (THESIS/DISSERTATION)
 Aprovado por unanimidade
1986
Concluded
 Química (Licenciatura)
Universidade do Porto Faculdade de Ciências, Portugal
 15 valores
Affiliation

Science

Category
Host institution 		Employer
2002/03/01 - Current Researcher (Research) Universidade do Porto, Portugal
REQUIMTE LAQV Porto, Portugal

Teaching in Higher Education

Category
Host institution 		Employer
1997/07/04 - Current Assistant Professor (University Teacher) Universidade do Porto, Portugal
1989/07/18 - 1997/07/04 Assistant (University Teacher) Universidade do Porto Faculdade de Ciências, Portugal

Positions / Appointments

Category
Host institution 		Employer
2014/07/01 - 2023/02/01 Conselho científico/técnico-científico ou orgão correspondente Universidade do Porto, Portugal
2016/03/01 - 2019/05/02 Membro de Comissão Executiva do Departamento de Química e Bioquímica Universidade do Porto, Portugal
Universidade do Porto Departamento de Química e Bioquímica, Portugal

Others

Category
Host institution 		Employer
2022/03/07 - Current Director of the Master Degree in Chemistry. Universidade do Porto, Portugal
1997/07/04 - Current Assistant Professor (Prof. Auxiliar - nomeação definitiva em 2002) Universidade do Porto Departamento de Química e Bioquímica, Portugal
2014/09/01 - 2023/02/01 Member of the Scientific Council of the Faculty of Sciences Universidade do Porto, Portugal
2001/03/14 - 2018/01/19 Member of the Scientific Council and Coordinating Committee of the Master Degree in Chemistry. Universidade do Porto, Portugal
2010/04/29 - 2012/06/19 Director of the Undergraduate Program in Chemistry. Universidade do Porto Departamento de Química e Bioquímica, Portugal
1986/09/01 - 1989/07/18 Training Professor (Assistente estagiário) Universidade do Porto Faculdade de Ciências, Portugal
Universidade do Porto Departamento de Química e Bioquímica, Portugal
Projects

Contract

Designation Funders
2025/07/01 - 2028/07/01 Wood fibers-based active membrane reactors for microplastic capture and conversion - WFs4Plas
16799 MPr-2023-12 - SACCCT - Projetos de IC&DT
Researcher
2021/01/01 - 2025/12/31 Laboratório Associado para a Química Verde - Tecnologias e Processos Limpos
LA/P/0008/2020
10.54499/LA/P/0008/2020
Universidade de Lisboa Instituto Dom Luiz, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade NOVA de Lisboa, Portugal

Unidade de Investigação Vidro e Cerâmica para as Artes, Portugal

Universidade de Aveiro, Portugal

Universidade de Évora, Portugal

Associação para a Inovação e Desenvolvimento da FCT, Portugal
Fundação para a Ciência e a Tecnologia
Ongoing
2021/01/01 - 2025/12/31 Institute for Research and Innovation in Health
LA/P/0070/2020
Instituto Nacional de Engenharia Biomédica, Portugal

Universidade do Porto, Portugal

Universidade do Porto Instituto de Biologia Molecular e Celular, Portugal

Universidade do Porto Instituto de Investigação e Inovação em Saúde, Portugal

Universidade do Porto Instituto de Patologia e Imunologia Molecular, Portugal
Fundação para a Ciência e a Tecnologia
Ongoing
2020/04/01 - 2023/03/31 Biodegrading Plastics
PRACE-Partnership for Advanced Computing in Europe: Proposal 2019215204
Researcher
Universidade do Porto Faculdade de Ciências, Portugal
 EU’s Horizon 2020 Research and Innovation Programme
Ongoing
2018/07/01 - 2021/06/30 Cristais de Dipéptidos como Biomateriais para Purificação de Gases / Dipeptide Crystals as Biomaterials for Gas Purification
PTDC/QUI-QFI/29914/2017
Principal investigator
REQUIMTE LAQV Porto, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Ongoing
2019/01/01 - 2019/12/31 Unidade de Ciências Biomoleculares Aplicadas
UID/Multi/04378/2019
Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Unidade de Ciências Biomoleculares Aplicadas, Portugal

Associação para a Inovação e Desenvolvimento da FCT, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Universidade do Porto Faculdade de Ciências, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2019/01/01 - 2019/12/31 Instituto de Investigação e Inovação em Saúde
UID/BIM/04293/2019
Instituto Nacional de Engenharia Biomédica, Portugal

Instituto de Astrofísica e Ciências do Espaço, Portugal

Universidade do Porto, Portugal

Universidade do Porto Instituto de Biologia Molecular e Celular, Portugal

Universidade do Porto Instituto de Patologia e Imunologia Molecular, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2010/06/01 - 2013/10/01 Nanopartículas de sílica como suportes para catalisadores homogéneos: rumo à Nanocatálise
PTDC/QUI-QUI/105304/2008
Researcher
Concluded
2011/01/01 - 2012/12/31 Projecto Estratégico - LA 6 - 2011-2012
PEst-C/EQB/LA0006/2011
Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade NOVA de Lisboa Faculdade de Ciências e Tecnologia, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2011/01/01 - 2012/12/31 Strategic Project – LA 6 – 2011–2012
PEst–C/EQB/LA0006/2011
Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2008/01/01 - 2011/03/31 ILP-Web-Service: Um Serviço Web baseado num Sistema de Indução de Programas em Lógica
PTDC/EIA/70841/2006
Universidade do Porto Laboratório de Inteligência Artificial e Ciência de Computadores, Portugal

Universidade do Porto Faculdade de Engenharia, Portugal

Universidade do Porto Instituto de Biologia Molecular e Celular, Portugal

Universidade Nova de Lisboa Instituto de Higiene e Medicina Tropical, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal
Fundação para a Ciência e a Tecnologia
Concluded

Other

Designation Funders
2020/01/01 - 2023/12/31 Applied Molecular Biosciences Unit
UIDB/04378/2020
10.54499/UIDB/04378/2020
Universidade do Porto, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Unidade de Ciências Biomoleculares Aplicadas, Portugal

Associação para a Inovação e Desenvolvimento da FCT, Portugal

Universidade NOVA de Lisboa, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Book
  1. José Alberto Ferreira; Tavares, Fernando; Paulo Simeão Carvalho ; Morais, Carla; Alexandre Lopes de Magalhães; Ana Rita Mota; Martins, Ana Sofia ; Santos, Ana Isabel; José Luis Araújo. ExperimentaCiências - Um guia para professores do primeiro ciclo. Porto, Portugal: Casa das Ciências. 2021.
    Published
  2. Magalhães, Alexandre. Introdução à Estatística - Uma perspectiva química. Portugal. 2004.
Conference abstract
  1. Magalhaes, AL; Maigret, B; Gomes, JANF. "Study of the hydration of like-charged ion pairs". 1995.
Journal article
  1. Raul E. Dias; Alexandre L. Magalhaes. "Unveiling the potential of graphene and graphyne electrodes in lithium-ion batteries: A DFT modeling approach". Computational and Theoretical Chemistry (2024): https://doi.org/10.1016/j.comptc.2024.114494.
    10.1016/j.comptc.2024.114494
  2. Alexandre V. Pinto; Pedro Ferreira; Ana V. Cunha; Remco W. A. Havenith; Alexandre L. Magalhães; Maria J. Ramos; Pedro A. Fernandes. "Revisiting the reaction pathways for phospholipid hydrolysis catalyzed by phospholipase A2 with QM/MM methods". Chemical Science (2024): https://doi.org/10.1039/D4SC02315C.
    10.1039/D4SC02315C
  3. Alexandre V. Pinto; Pedro Ferreira; Pedro A. Fernandes; Alexandre L. Magalhães; Maria J. Ramos. "Development of Nanoscale Graphene Oxide Models for the Adsorption of Biological Molecules". The Journal of Physical Chemistry B (2023): https://doi.org/10.1021/acs.jpcb.2c06037.
    10.1021/acs.jpcb.2c06037
  4. Ribeiro, R.S.; Vieira, A.L.S.; Biernacki, K.; Magalhães, A.L.; Delgado, J.J.; Morais, R.G.; Rey-Raap, N.; Rocha, R.P.; Pereira, M.F.R.. "Engineering single-atom Fe–N active sites on hollow carbon spheres for oxygen reduction reaction". Carbon 213 (2023): http://www.scopus.com/inward/record.url?eid=2-s2.0-85161571523&partnerID=MN8TOARS.
    10.1016/j.carbon.2023.118192
  5. K. Biernacki; J. Lopes; R. Afonso; A. Mendes; L. Gales; A.L. Magalhães. "Selective adsorption and separation of light hydrocarbon gases in VI/IV dipeptide crystals". Microporous and Mesoporous Materials (2022): https://doi.org/10.1016/j.micromeso.2022.112284.
    10.1016/j.micromeso.2022.112284
  6. Dmytro A. Ivashchenko; Nuno M.F.S.A. Cerqueira; Alexandre L. Magalhães. "Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination". Structural Chemistry (2021): https://doi.org/10.1007/s11224-021-01726-w.
    10.1007/s11224-021-01726-w
  7. Alexandre V. Pinto; Pedro Ferreira; Rui P. P. Neves; Pedro A. Fernandes; Maria J. Ramos; Alexandre L. Magalhães. "Reaction Mechanism of MHETase, a PET Degrading Enzyme". ACS Catalysis (2021): 10416-10428. https://doi.org/10.1021/acscatal.1c02444.
    10.1021/acscatal.1c02444
  8. Krzysztof Biernacki; Hiléia K. S. Souza; Cláudio M. R. Almeida; Alexandre L. Magalhães; Maria Pilar Gonçalves. "Physicochemical Properties of Choline Chloride-Based Deep Eutectic Solvents with Polyols: An Experimental and Theoretical Investigation". ACS Sustainable Chemistry & Engineering (2020): https://doi.org/10.1021/acssuschemeng.0c08288.
    10.1021/acssuschemeng.0c08288
  9. A. V. Pinto; A. L. Magalhães. "Intramolecular Hydrogen Bonds in Tip-Functionalized Single-Walled Carbon Nanotubes as pH-Sensitive Gates". The Journal of Physical Chemistry A (2020): https://doi.org/10.1021/acs.jpca.0c03710.
    10.1021/acs.jpca.0c03710
  10. Alexandre L. Magalhães. "Introducing Iterative Methods to Undergraduate Chemistry Students—A Spreadsheet-Based Approach". Journal of Chemical Education (2020): https://doi.org/10.1021/acs.jchemed.0c00252.
    10.1021/acs.jchemed.0c00252
  11. Alexandre Lopes de Magalhães; Luís Vítor Duarte. "O lado invisível das rochas". Revista de Ciência Elementar 8 1 (2020): https://doi.org/10.24927/rce2020.012.
    10.24927/rce2020.012
  12. Alexandre Lopes de Magalhães. "Ciência e Crime". Revista de Ciência Elementar 7 4 (2019): https://doi.org/10.24927/rce2019.065.
    10.24927/rce2019.065
  13. Inês Alves; Alexandre L. Magalhães. "BN-Doped Graphene and Single-Walled Carbon Nanotubes for the Catalysis of SN2 Reactions: Insights from Density Functional Theory Modeling". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.9b05315.
    10.1021/acs.jpca.9b05315
  14. Biernacki, K.; Sousa, S. F.; Gales, L.; Ramos, M. J.; Magalhaes, A. L.. "Transport Properties of Light Gases in Nanochannels of L-Leu-L-Ser Dipeptide Crystals: A Comparative Study by Molecular Dynamics Simulations". Chemistryselect 3 20 (2018): 5517-5525. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000433494600004&KeyUID=WOS:000433494600004.
    10.1002/slct.201800559
  15. Tavares, I. S.; Figueiredo, Cfbr; Magalhaes, A. L.. "The Inner Cavity of a Carbon Nanotube as a Chemical Reactor: Effect of Geometry on the Catalysis of a Menshutkin S(N)2 Reaction". Journal of Physical Chemistry C 121 4 (2017): 2165-2172. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000393443200016&KeyUID=WOS:000393443200016.
    10.1021/acs.jpcc.6b08466
  16. Kuniarska-Biernacka, I.; Raposo, M. M. M.; Batista, R.; Parpot, P.; Biernacki, K.; Magalhaes, A. L.; Fonseca, A. M.; Neves, I. C.. "Highly efficient heterogeneous catalysts for phenol oxidation: Binuclear pyrrolyl-azine metal complexes encapsulated in NaY zeolite". Microporous and Mesoporous Materials 227 (2016): 272-280. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000375823600031&KeyUID=WOS:000375823600031.
    10.1016/j.micromeso.2016.03.003
  17. Alexandre Lopes de Magalhães. "Procurando uma solução sustentável para a Casa". Revista de Ciência Elementar 3 2 (2015): https://doi.org/10.24927/rce2015.020.
    10.24927/rce2015.020
  18. Fonseca, Joao; Tomada, Nuno; Magalhaes, Alexandre; Rodrigues, Adriana R.; Gouveia, Alexandra M.; Neves, Delminda. "Effect of Aging and Cardiovascular Risk Factors on Receptor Tie1 Expression in Human Erectile Tissue". Journal of Sexual Medicine 12 4 (2015): 876-886. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000352622100003&KeyUID=WOS:000352622100003.
    10.1111/jsm.12794
  19. Linhares, Margarida; Rebelo, Susana L. H.; Biernacki, Krzysztof; Magalhaes, Alexandre L.; Freire, Cristina. "Biomimetic One-Pot Route to Acridine Epoxides". Journal of Organic Chemistry 80 1 (2015): 281-289. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000347506400031&KeyUID=WOS:000347506400031.
    10.1021/jo5023525
  20. Freitas, M; Rodrigues, AR; Tomada, N; Fonseca, J; Magalhaes, A; Gouveia, AM; Neves, D. "Effects of Aging and Cardiovascular Disease Risk Factors on the Expression of Sirtuins in the Human Corpus Cavernosum". JOURNAL OF SEXUAL MEDICINE (2015):
    10.1111/jsm.13035
  21. Alexandre Lopes de Magalhães. "Momentum". Revista de Ciência Elementar 2 2 (2014): https://doi.org/10.24927/rce2014.029.
    10.24927/rce2014.029
  22. Magalhaes, A. L.. "Gaussian-Type Orbitals versus Slater-Type Orbitals: A Comparison". Journal of Chemical Education 91 12 (2014): 2124-2127. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000346693900017&KeyUID=WOS:000346693900017.
    10.1021/ed500437a
  23. Fonseca, J.; Tomada, N.; Magalhaes, A.; Neves, D.. "EFFECT OF CARDIOVASCULAR RISK FACTORS ON RECEPTOR TIE1 EXPRESSION IN HUMAN CORPUS CAVERNOSUM". Journal of Sexual Medicine 11 (2014): 4-4. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000330103200012&KeyUID=WOS:000330103200012.
  24. Lerario, Marco; Magalhaes, Alexandre L.. "A study of interaction potentials for H-2 adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions". Journal of Molecular Modeling 20 6 (2014): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000338632200053&KeyUID=WOS:000338632200053.
    10.1007/s00894-014-2194-8
  25. Tedim, Joao; Biernacki, Krzysztof; Fonseca, Joana; Patricio, Sonia; Carneiro, Andrea; Magalhaes, Alexandre L.; Gurman, Stephen J.; Freire, Cristina; Hillman, A. Robert. "Pseudo-crown functionalized copper salen complexes forming electroactive polymers: Rationalization of Ba2+ interaction using XAS and DFT". Journal of Electroanalytical Chemistry 688 (2013): 308-319. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000317158800048&KeyUID=CCC:000317158800048.
  26. Kuzniarska-Biernacka, Iwona; Rodrigues, Otilia; Carvalho, Maria Alice; Parpot, Pier; Biernacki, Krzysztof; Magalhaes, Alexandre Lopes; Fonseca, Antonio Mauricio; Neves, Isabel Correia. "Electrochemical and Catalytic Studies of a Manganese(III)Complex with a Tetradentate Schiff-Base Ligand Encapsulated in NaY Zeolite". European Journal of Inorganic Chemistry 15 (2013): 2768-2776. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000318917700009&KeyUID=WOS:000318917700009.
    10.1002/ejic.201201517
  27. Kuzniarska-Biernacka, Iwona; Alice Carvalho, M.; Rasmussen, Soren B.; Banares, Miguel A.; Biernacki, Krzysztof; Magalhaes, Alexandre L.; Rolo, Anabela G.; Fonseca, Antonio M.; Neves, Isabel C.. "Copper(II)-imida-salen Complexes Encapsulated into NaY Zeolite for Oxidations Reactions". European Journal of Inorganic Chemistry 2013 31 (2013): 5408-5417. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000330567000003&KeyUID=CCC:000330567000003.
  28. Munteanu, Cristian R.; Magalhaes, Alexandre L.; Duardo-Sanchez, Aliuska; Pazos, Alejandro; Gonzalez-Diaz, Humberto. "S2SNet: A Tool for Transforming Characters and Numeric Sequences into Star Network Topological Indices in Chemoinformatics, Bioinformatics, Biomedical, and Social-Legal Sciences". Current Bioinformatics 8 4 (2013): 429-437. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000322816200005&KeyUID=WOS:000322816200005.
    10.2174/1574893611308040005
  29. Kuzniarska Biernacka, I; Carvalho, MA; Rasmussen, SB; Banares, MA; Biernacki, K; Magalhaes, AL; Rolo, AG; Fonseca, AM; Neves, IC. "Copper(II)-imida-salen Complexes Encapsulated into NaY Zeolite for Oxidations Reactions". EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2013):
    10.1002/ejic.201300656
  30. Tedim, J; Biernacki, K; Fonseca, J; Patricio, S; Carneiro, A; Magalhaes, AL; Gurman, SJ; Freire, C; Hillman, AR. "Pseudo-crown functionalized copper salen complexes forming electroactive polymers: Rationalization of Ba2+ interaction using XAS and DFT". JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2013):
    10.1016/j.jelechem.2012.09.036
  31. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, A. L.; Freire, Cristina. "Transfer of the K+ Cation Across a Water/Dichloromethane Interface: A Steered Molecular Dynamics Study with Implications in Cation Extraction". Journal of Physical Chemistry B 116 6 (2012): 1843-1849. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000300274900013&KeyUID=WOS:000300274900013.
    10.1021/jp210786j
  32. Camacho, Rui; Ferreira, Rita; Rosa, Natacha; Guimaraes, Vania; Fonseca, Nuno A.; Costa, Vitor Santos; de Sousa, Miguel; Magalhaes, Alexandre. "Predicting the secondary structure of proteins using Machine Learning algorithms". International Journal of Data Mining and Bioinformatics 6 6 (2012): 571-584. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000311137000001&KeyUID=WOS:000311137000001.
    10.1504/IJDMB.2012.050265
  33. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, Alexandre L.; Freire, Cristina. "Dehydration of a polyether type extraction agent and of the corresponding K+ complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods". Journal of Molecular Modeling 18 11 (2012): 4909-4915. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000310240800013&KeyUID=WOS:000310240800013.
    10.1007/s00894-012-1491-3
  34. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, A. L.; Freire, Cristina. "Decomplexation and complexation of alkali metal cations by a crown-ether-type podand in dichloromethane: a steered molecular dynamics study". Theoretical Chemistry Accounts 131 3 (2012): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000302295600052&KeyUID=WOS:000302295600052.
    10.1007/s00214-012-1171-5
  35. Kuzniarska-Biernacka, I.; Biernacki, K.; Magalhaes, A. L.; Fonseca, A. M.; Neves, I. C.. "Catalytic behavior of 1-(2-pyridylazo)-2-naphthol transition metal complexes encapsulated in Y zeolite". Journal of Catalysis 278 1 (2011): 102-110. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000287571700011&KeyUID=WOS:000287571700011.
    10.1016/j.jcat.2010.11.022
  36. de Sousa, Miguel M.; Munteanu, Cristian R.; Pazos, Alejandro; Fonseca, Nuno A.; Camacho, Rui; Magalhaes, A. L.. "Amino acid pair- and triplet-wise groupings in the interior of alpha-helical segments in proteins". Journal of Theoretical Biology 271 1 (2011): 136-144. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000286492100014&KeyUID=WOS:000286492100014.
    10.1016/j.jtbi.2010.11.028
  37. Biernacki, K.; Magalhes, Alexandre L.; Freire, C.; Rangel, Maria. "A DFT quantum mechanical study of 3-hydroxy-4-pyrone and 3-hydroxy-4-pyridinone based oxidovanadium(IV) complexes". Structural Chemistry 22 3 (2011): 697-706. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000290030400021&KeyUID=WOS:000290030400021.
    10.1007/s11224-011-9748-5
  38. Queiros, Carla; Amorim, M. Joao; Leite, Andreia; Ferreira, Monica; Gameiro, Paula; de Castro, Baltazar; Biernacki, Krzysztof; et al. "Nickel(II) and Cobalt(II) 3-Hydroxy-4-pyridinone Complexes: Synthesis, Characterization and Speciation Studies in Aqueous Solution". European Journal of Inorganic Chemistry 1 (2011): 131-140. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000285978400017&KeyUID=WOS:000285978400017.
    10.1002/ejic.201000849
  39. Tedim, Joao; Patricio, Sonia; Fonseca, Joana; Magalhaes, Alexandre L.; Moura, Cosme; Hillman, A. Robert; Freire, Cristina. "Modulating spectroelectrochemical properties of [Ni(salen)] polymeric films at molecular level". Synthetic Metals 161 9-10 (2011): 680-691. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000291832800006&KeyUID=WOS:000291832800006.
    10.1016/j.synthmet.2011.01.014
  40. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, Alexandre L.; Freire, Cristina. "Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum chemical calculations". Journal of Molecular Modeling 17 12 (2011): 3275-3288. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000297548000023&KeyUID=WOS:000297548000023.
    10.1007/s00894-011-1004-9
  41. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, A. L.; Freire, Cristina. "Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid-liquid extraction-a molecular dynamics study". Theoretical Chemistry Accounts 127 5-6 (2010): 681-687. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000284237000024&KeyUID=WOS:000284237000024.
    10.1007/s00214-010-0778-7
  42. Teixeira dos Santos, C. A.; Magalhaes, A. L.. "DFT study on the ability of calix[2]furano[2]pyrrole to form host-guest type complexes with alkali and alkaline-earth metal ions". Journal of Molecular Structure-Theochem 956 1-3 (2010): 50-54. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000281985500008&KeyUID=WOS:000281985500008.
    10.1016/j.theochem.2010.06.022
  43. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, Alexandre Lopes; Freire, Cristina. "Crown-Ether Type Podands as Alkali Metal Cation Extractants: Influence of the Number of Oxygens in the Chain". Journal of Solution Chemistry 39 8 (2010): 1230-1242. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000282097400012&KeyUID=WOS:000282097400012.
    10.1007/s10953-010-9579-9
  44. Araujo, Marta; Lasorne, Benjamin; Magalhaes, Alexandre L.; Bearpark, Michael; Robb, Michael A.. "Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S-1 Barrier". Journal of Physical Chemistry a 114 45 (2010): 12016-12020. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000284018200003&KeyUID=WOS:000284018200003.
    10.1021/jp109549r
  45. Fonseca, J.; Tedim, J.; Biernacki, K.; Magalhaes, A. L.; Gurman, S. J.; Freire, C.; Hillman, A. R.. "Structural and electrochemical characterisation of [Pd(salen)]-type conducting polymer films". Electrochimica Acta 55 26 (2010): 7726-7736. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000283209800027&KeyUID=WOS:000283209800027.
    10.1016/j.electacta.2010.01.073
  46. Camacho, Rui; Ferreira, Rita; Rosa, Natacha; Guimaraes, Vania; Fonseca, Nuno A.; Costa, Vitor Santos; de Sousa, Miguel; et al. "Predicting the Start of Protein alpha-Helices Using Machine Learning Algorithms". Advances in Bioinformatics 74 (2010): 33-41. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000288875100005&KeyUID=WOS:000288875100005.
    10.1007/978-3-642-13214-8_5
  47. Patricio, Sonia; Cruz, Ana I.; Biernacki, Krzysztof; Ventura, Joao; Eaton, Peter; Magalhaes, Alexandre L.; Moura, Cosme; Hillman, A. Robert; Freire, Cristina. "Novel Layer-by-Layer Interfacial [Ni(salen)]-Polyelectrolyte Hybrid Films". Langmuir 26 13 (2010): 10842-10853. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000279239900062&KeyUID=WOS:000279239900062.
    10.1021/la1006956
  48. Fonseca, Joana; Martinez, Javier; Cunha-Silva, Luis; Magalhaes, Alexandre L.; Teresa Duarte, M.; Freire, Cristina. "Insights into electronic and structural properties of novel Pd(II) salen-type complexes". Inorganica Chimica Acta 363 14 (2010): 4096-4107. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000283051600063&KeyUID=WOS:000283051600063.
    10.1016/j.ica.2010.08.023
  49. Valente, Mario; Sousa, Sergio Filipe; Magalhaes, A. L.; Freire, Cristina. "A comparative molecular dynamics study on the complexation of alkali metal cations by a poly-ethylene-glycol type podand in water and in dichloromethane". Journal of Molecular Structure-Theochem 946 1-3 (2010): 77-82. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000276625400013&KeyUID=WOS:000276625400013.
    10.1016/j.theochem.2009.10.025
  50. Munteanu, Cristian R; Magalhaes, Alexandre L. "Prot-2S: a new python web tool for protein secondary structure studies.". International journal of bioinformatics research and applications 5 4 (2009): 402-16. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=MEDLINE&KeyUT=MEDLINE:19640828&KeyUID=MEDLINE:19640828.
  51. Munteanu, Cristian Robert; Magalhaes, Alexandre L.; Uriarte, Eugenio; Gonzalez-Diaz, Humberto. "Multi-target QPDR classification model for human breast and colon cancer-related proteins using star graph topological indices". Journal of Theoretical Biology 257 2 (2009): 303-311. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000264258500011&KeyUID=WOS:000264258500011.
    10.1016/j.jtbi.2008.11.017
  52. Pereira, Clara; Biernacki, Krzysztof; Rebelo, Susana L. H.; Magalhaes, Alexandre L.; Carvalho, Ana Paula; Pires, Joao; Freire, Cristina. "Designing heterogeneous oxovanadium and copper acetylacetonate catalysts: Effect of covalent immobilisation in epoxidation and aziridination reactions". Journal of Molecular Catalysis a-Chemical 312 1-2 (2009): 53-64. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000270627800008&KeyUID=WOS:000270627800008.
    10.1016/j.molcata.2009.07.004
  53. Perez-Bello, Alcides; Munteanu, Cristian Robert; Ubeira, Florencio M.; De Magalhaes, Alexandre Lopes; Uriarte, Eugenio; Gonzalez-Diaz, Humberto. "Alignment-free prediction of mycobacterial DNA promoters based on pseudo-folding lattice network or star-graph topological indices". Journal of Theoretical Biology 256 3 (2009): 458-466. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000263077100017&KeyUID=WOS:000263077100017.
    10.1016/j.jtbi.2008.09.035
  54. Araujo, Marta; Lasorne, Benjamin; Magalhaes, Alexandre L.; Worth, Graham A.; Bearpark, Michael J.; Robb, Michael A.. "The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study". Journal of Chemical Physics 131 14 (2009): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000270825600009&KeyUID=WOS:000270825600009.
    10.1063/1.3242082
  55. Munteanu, CR; Magalhaes, AL. "Prot-2S: A new python web tool for protein secondary structure studies". International Journal of Bioinformatics Research and Applications (2009):
    10.1504/ijbra.2009.027513
  56. Tedim, J.; Bessada, R.; Patricio, S.; Magalhaes, A. L.; Freire, C.; Gurman, S. J.; Hillman, A. R.. "Unusual coordination environment for barium cations in ion recognition conducting poly[Ni(salen)(receptor)] films". Langmuir 24 16 (2008): 8998-9005. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000258377900092&KeyUID=WOS:000258377900092.
    10.1021/la801424k
  57. Munteanu, Cristian Robert; Gonzalez-Diaz, Humberto; Borges, Fernanda; de Magalhaes, Alexandre Lopes. "Natural/random protein classification models based on star network topological indices". Journal of Theoretical Biology 254 4 (2008): 775-783. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000260023600008&KeyUID=WOS:000260023600008.
    10.1016/j.jtbi.2008.07.018
  58. Munteanu, Cristian Robert; Gonzalez-Diaz, Humberto; Magalhaes, Alexandre L.. "Enzymes/non-enzymes classification model complexity based on composition, sequence, 3D and topological indices". Journal of Theoretical Biology 254 2 (2008): 476-482. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000259251000028&KeyUID=WOS:000259251000028.
    10.1016/j.jtbi.2008.06.003
  59. Fonseca, Nuno A.; Camacho, Rui; Magalhaes, A. L.. "Amino acid pairing at the N- and C-termini of helical segments in proteins". Proteins-Structure Function and Bioinformatics 70 1 (2008): 188-196. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000251699100018&KeyUID=WOS:000251699100018.
    10.1002/prot.21525
  60. Suwattanamala, A.; Magalhaes, A. L.; Gomes, J. A. N. F.. "Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn2+ complexes". Theoretical Chemistry Accounts 117 3 (2007): 431-440. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000244691700009&KeyUID=WOS:000244691700009.
    10.1007/s00214-006-0173-6
  61. Tedim, J.; Carneiro, A.; Bessada, R.; Patricio, S.; Magalhaes, A. L.; Freire, C.; Gurman, S. J.; Hillman, A. R.. "Correlating structure and ion recognition properties of [Ni(salen)]-based polymer films". Journal of Electroanalytical Chemistry 610 1 (2007): 46-56. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000252014300006&KeyUID=WOS:000252014300006.
    10.1016/j.jelechem.2007.06.025
  62. Pereira, Clara; Patricio, Sonia; Silva, Ana Rosa; Magalhaes, Alexandre L.; Carvalho, Ana Paula; Pires, Joao; Freire, Cristina. "Copper acetylacetonate anchored onto amine-functionalised clays". Journal of Colloid and Interface Science 316 2 (2007): 570-579. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000250987500043&KeyUID=WOS:000250987500043.
    10.1016/j.jcis.2007.07.053
  63. Magalhaes, A. L.; Vasconcelos, V. P. S.. "Particle in a Box: Software for computer-assisted learning in introductory quantum mechanics courses". European Journal of Physics 27 6 (2006): 1425-1435. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000242449300016&KeyUID=WOS:000242449300016.
    10.1088/0143-0807/27/6/016
  64. Suwattanamala, A; Appelhans, D; Wenzel, M; Gloe, K; Magalhaes, AL; Gomes, JANF. "Comparative study on the transition metal complexes of a novel thiacalix[4]arene derivative". Chemical Physics 320 2-3 (2006): 193-206. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000234622900015&KeyUID=WOS:000234622900015.
    10.1016/j.chemphys.2005.07.024
  65. Suwattanamala, A; Magalhaes, AL; Gomes, JANF. "Comparative study of novel sulfonylcalix[4]arene derivative compounds". Journal of Molecular Structure-Theochem 729 1-2 (2005): 83-90. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000232258200011&KeyUID=WOS:000232258200011.
    10.1016/j.theochem.2005.03.060
  66. Suwattanamala, A; Magalhaes, AL; Gomes, JANF. "Comparative density functional theory study on thiacalix[4]arene binding modes for Zn2+ and Cu2+". Journal of Physical Chemistry a 109 47 (2005): 10742-10752. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000233684700014&KeyUID=WOS:000233684700014.
    10.1021/jp054338x
  67. Ramos, MJ; Magalhaes, AL; Melo, AS; Fernandes, PA. "Special issue: A collection of papers presented at the 30th international congress of theoretical chemists of Latin Expression, Porto, Portugal, 8-12 September 2004 - Foreword". Journal of Molecular Structure-Theochem 729 1-2 (2005): VII-VII. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000232258200001&KeyUID=WOS:000232258200001.
    10.1016/j.theochem.2005.04.028
  68. Magalhaes, Alexandre; Fonseca, Nuno A.; Bento, C; Cardoso, A; Dias, G. "On predicting protein secondary structure from their aminoacid sequences using Inductive Logic Programming". 2005 Portuguese Conference on Artificial Intelligence, Proceedings (2005): 136-139. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000245387100022&KeyUID=WOS:000245387100022.
    10.1109/EPIA.2005.341281
  69. Rodriguez-Borges, JE; Garcia-Mera, X; Fernandez, F; Lopes, VHC; Magalhaes, AL; Cordeiro, MNDS. "Experimental and DFT study of the aza-Diels-Alder reaction between cyclopentadiene and protonated benzylimine derivated from glyoxylates". Tetrahedron 61 46 (2005): 10951-10957. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000232908100015&KeyUID=WOS:000232908100015.
    10.1016/j.tet.2005.08.099
  70. Suwattanamala, A; Magalhaes, AL; Gomes, JANF. "Computational study of calix[4]arene derivatives and complexation with Zn2+". Chemical Physics 310 1-3 (2005): 109-122. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000227421000013&KeyUID=WOS:000227421000013.
    10.1016/j.chemphys.2004.10.029
  71. Suwattanamala, A; Magalhaes, AL; Gomes, JANF. "Structure and conformational equilibrium of new thiacalix[4]arene derivatives". Chemical Physics Letters 385 5-6 (2004): 368-373. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000189087800007&KeyUID=WOS:000189087800007.
    10.1016/j.cplett.2004.01.008
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    10.1007/s00214-003-0452-4
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Activities

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2023/09/16 - 2024/10/24 Carbon Nanomaterials as Electrodes for Lithium-Ion Batteries - A Computational Study
Supervisor
 Mestrado em Química (Master)
Universidade do Porto Departamento de Química e Bioquímica, Portugal
2021/04/22 - 2024 Computational study of MHETase for PET plastic biodegradation
Co-supervisor
 Programa Doutoral em Química (PhD)
2018/09/01 - 2022/07/26 Improvement of methods for the structural characterisation of drug metabolites based on collisional cross sections
Supervisor
 Química (PhD)
Universidade do Porto Faculdade de Ciências, Portugal
2021 - 2021 Biotecnologias para a degradação de plásticos
Co-supervisor
 Bioquímica (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2019/11/01 - 2020/12/01 Estudo computacional da adsorção de propano/propileno em cristais de dipéptidos
Co-supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2020 - 2020 Estudo computacional da adsorção de propano/propileno em cristais de dipéptidos
Supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2018/09/01 - 2019/10/01 Computational study of ion selective separation through graphene nanowindows
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2018/09/01 - 2019/09/01 Computational Modelling of Carbon Nanotubes as Drug Carriers
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2019 - 2019 Computational Modelling of Carbon Nanotubes as Drug Carriers
Supervisor
 Bioquímica (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2019 - 2019 Computational study of ion selective separation through graphene nanowindows
Supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2014/01/01 - 2017/09/01 A theoretical Study of H2 Diffusion and adsorption into Carbon Nanotubes using Monte Carlo Simulations
Supervisor
2014/09/29 - 2016/07/01 Estudo computacional de adsorção química de gases em nano tubos de carbono
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2014/06/01 - 2016/06/01 Gas flow, permeability and selectivity in a variety of dipeptide crystals
Supervisor
 Pos doutoramento (Specialization course)
Universidade do Porto Faculdade de Ciências, Portugal
2016 - 2016 Estudo computacional de adsorção química de gases em nano tubos de carbono
Supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2014/06/01 - 2015/12/01 Estudo Computacional de Reações Químicas em Nanoreatores
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2014/06/01 - 2015/07/01 Apoio nas Atividades Laboratoriais de Controlo da Qualidade da Unidade Industrial de Sousa
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2015 - 2015 Estudo Computacional de Reações Químicas em Nanoreatores
Supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2015 - 2015 Apoio nas Atividades Laboratoriais de Controlo da Qualidade da Unidade Industrial de Sousa
Co-supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2013/09/01 - 2014/12/01 Estudo computacional das propriedades eletrónicas e estruturais de reações químicas no interior de nanotubos de carbono
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2014 - 2014 Estudo computacional das propriedades eletrónicas e estruturais de reações químicas no interior de nanotubos de carbono
Supervisor
 Química (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2011/06/01 - 2012/11/01 Estudo computacional das propriedades estruturais e electrónicas de espécies moleculares em espaços confinados
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2008/01/01 - 2011/06/01 The Photodissociation of Formaldehyde: A Quantum Chemistry and Direct Quantum Dynamics Study
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2009 - 2009 Caratcterização de Estruturas Secundárias de Proteínas: Estudo e Mapeamento de Interacções Entre Cadeias Laterais de Resíduos de Aminoácidos para Desenvolvimento de Modelos Moleculares
Supervisor
 Química (PhD)
Universidade do Porto Faculdade de Ciências, Portugal
2007/07/01 - 2008/12/01 Cálculos computacionais em complexos derivados do calix [2] furano [2] pirrol.
Supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2003/02/01 - 2006/03/01 Computational Study on Thiacalix (4)Arenes Complexes
Co-supervisor
Universidade do Porto Faculdade de Ciências, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2019/11/13 - 2019/12/31 "Moléculas Magníficas"; Concurso/Exposição de imagens científicas na área da bioquímica computacional (2019/11/13 - 2019/12/31)
Exhibition (Member of the Organising Committee)
 Universidade do Porto Departamento de Química e Bioquímica, Portugal
2019/09/07 - 2019/09/15 Organização da XXIV Olimpíada Ibero-Americana de Química (2019/09/07 - 2019/09/15)
Call (Member of the Organising Committee)
 Universidade do Porto Departamento de Química e Bioquímica, Portugal

Committee member

Activity description
Role 		Institution / Organization
2016/03/01 - 2019/05/02 Comissão Executiva do Departamento de Química e Bioquímica da Faculdade de Ciências
Member
 Universidade do Porto Departamento de Química e Bioquímica, Portugal

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2024/10/03 - 2024/12/09 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-PF-2024) Comissão de avaliação participação em 2024
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2022/10/01 - 2022/11/03 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-PF-2022) Comissão de avaliação participação em 2022
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2021/11/05 - 2021/12/20 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-PF-2021) Comissão de avaliação participação em 2021
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2020/10/01 - 2020/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2020)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2019/10/01 - 2019/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2019)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2018/10/01 - 2018/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2018)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2017/10/01 - 2017/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2017)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2016/10/01 - 2016/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2016)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2015/10/01 - 2015/10/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2015)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
2014/10/01 - 2014/11/01 Painel de Avaliação dos projetos Madame Curie da área da Química do Programa Europeu H2020 ( Marie-Sklodowska-Curie Action (MSCA) Individual Fellowships , H2020-MSCA-IF-2014)
Evaluator
 European Commission Research Executive Agency, Belgium European Commission Research Executive Agency
Distinctions

Award

2019 Prémio de melhor Comunicação Oral
Universidade do Porto, Portugal

Other distinction

2015 Poster Award
European Conference on Computational Chemistry (10th EUCO-CC), Germany