???global.info.a_carregar???
Identification

Personal identification

Full name
João Brandão

Citation names

  • Brandão, João

Author identifiers

Ciência ID
501B-3366-CB7B
ORCID iD
0000-0003-3047-7793
Education
Degree Classification
1986/07/01 - 1993/10/27
Concluded
 Ciências (Doutoramento)
Major in Estrutura Molecular
Universidade de Coimbra, Portugal
"Aplicações da Dupla Expansão Multi-Corpos na construção de superfícies de energia potencial e sua utilização em estudos de dinâmica química" (THESIS/DISSERTATION)
 Distinção e louvor
1970/10/01 - 1979/07/01
Concluded
 Ciências de Engenharia - Engenharia Química (Licenciatura)
Major in Processos
Universidade de Lisboa Instituto Superior Técnico, Portugal
 16 valores
1963/10/01 - 1970/06/30
Concluded
 Ciências (Ensino secundário)
Colégio Militar, Portugal
 17
Affiliation

Teaching in Higher Education

Category
Host institution 		Employer
1998/12/07 - 2009/05/01 Associate Professor (University Teacher) Universidade do Algarve, Portugal
1994/12/01 - 1998/12/06 Assistant Professor (University Teacher) Universidade do Algarve - Unidade de Ciências Exactas e Humanas, Portugal
1993/10/28 - 1994/11/30 Assistant Professor (University Teacher) Universidade de Coimbra Departamento de Química, Portugal
1985/03/20 - 1993/10/26 Assistant (University Teacher) Universidade de Coimbra Departamento de Química, Portugal
1980/11/01 - 1985/03/19 Trainee Assistant (University Teacher) Universidade de Coimbra Departamento de Química, Portugal

Others

Category
Host institution 		Employer
2009/05/02 - Current Professor Associado aposentado Universidade do Algarve, Portugal
Projects

Contract

Designation Funders
2018/07/05 - 2022/07/04 Estudos da dinâmica da combustão do hidrogénio em nanotubos de carbono
PTDC/QUI-QFI/31955/2017
Principal investigator
Universidade do Algarve, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2016/07/01 - 2019/12/31 Evolução química no espaço interestelar
PTDC/QEQ-QFI/4175/2014
Principal investigator
Universidade do Algarve, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2011/01/01 - 2013/12/31 Projecto Estratégico - UI 4023 - 2011-2012
PEst-OE/QUI/UI4023/2011
Universidade do Algarve, Portugal

Universidade do Algarve Centro de Investigacao em Quimica do Algarve, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2010/04/01 - 2013/03/31 Dinâmica dos processos de combustão do hidrogénio
PTDC/QUI-QUI/100089/2008
Principal investigator
Universidade do Algarve Centro de Investigacao em Quimica do Algarve, Portugal

Universidade do Algarve, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2007/09/01 - 2010/03/31 Reacções envolvendo oxigénio e hidrogénio relevantes para a química da atmosfera e da combustão
PTDC/CTE-ATM/66291/2006
Principal investigator
Universidade do Algarve, Portugal

Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2003 - 2006 Reactions of oxygen and hydrogen species relevant to atmospheric chemistry
POCTI/CTA/41252/2001
Principal investigator
Universidade do Algarve - Campus de Gambelas, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
1999 - 2002 Potential energy surfaces for water and hydrogen peroxyde and hydrogen combustion dynamics
PRAXIS/PCEX/C/QUI/102/96
Principal investigator
Universidade do Algarve - Campus de Gambelas, Portugal
 Fundação para a Ciência e a Tecnologia

Other

Designation Funders
2019/11/12 - 2024/03/11 COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS)
CA 18212
Researcher
COST (European Cooperation in Science and Technology), Portugal
Ongoing
2015/03/20 - 2019/03/19 CM1405 - Molecules in motion (MOLIM)
CM 1405
Researcher
COST (European Cooperation in Science and Technology), Portugal
Concluded
2014/11/26 - 2018/11/18 CM1401 - Our Astro-Chemical History
CM1401
Researcher
COST (European Cooperation in Science and Technology), Portugal
Concluded
Outputs

Publications

Book
  1. Varandas, A.J.C.; Brandão, João; Alberto Pais. Introdução à programação FORTRAN e cálculo científico. Portugal: Livraria Minerva. 1994.
    Published
Book chapter
  1. Brandão, J.; Rio, C.M.A.; Wang, W.. "Chapter 3 An Important Well Studied Atmospheric Reaction, O (1D) + H2". 2008.
    10.1016/S0065-3276(07)00203-1
Conference abstract
  1. Rosa, Carla; Mogo, César; Silva, Bruno; Wang, Wenli; Brandão, João. "Studies of the O(³P) + H2 -> OH + H Reaction". Paper presented in XIX Encontro Nacional da Sociedade Portuguesa de Química, Coimbra, 2004.
Conference paper
  1. Althorpe, Stuart; Angulo, Gonzalo; Astumian, Raymond Dean; Beniwal, Vijay; Bolhuis, Peter G.; Brandão, João; Ellis, John; et al. "Application to large systems: general discussion". Paper presented in Faraday Discussion 195: Reaction Rate Theory, Cambridge, 2016.
    Published • 10.1039/c6fd90076c
  2. Althorpe, Stuart C.; Beniwal, Vijay; Bolhuis, Peter G.; Brandão, João; Clary, David C.; Ellis, John; Fang, Wei; et al. "Fundamentals: general discussion". Paper presented in Faraday Discussion 195: Reaction Rate Theory, Cambridge, 2016.
    Published • 10.1039/c6fd90077a
  3. Rio, Carolina; Brandão, João; Wang, Wenli; Brandão, J.. "The ground state water molecule and the reactions O(1D) + H2/D2/HD and H + OD that occur in this system". 2006.
  4. Rio, Carolina; Brandão, João; Wang, Wenli; Brandão, J.. "Isotopic effect in the O(1D) + DH reaction and H + OD <- > OH + D equilibrium.". 2005.
Conference poster
  1. Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João; Wang, Wenli. Corresponding author: Rio, Carolina Maria Apolinário do. "A termolecular reaction H + O2 + M -> HO2 + M - Studying the pressure dependence". Paper presented in International Workshop: "Computational Chemistry Modelling and Simulations of Finite Systems", 2023.
  2. Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João; Wang, Wenli. Corresponding author: Rio, Carolina Maria Apolinário do. "Theoretical study - Long range on LiH2". Paper presented in International Workshop: "Computational Chemistry Modelling and Simulations of Finite Systems", 2023.
  3. Rio, Carolina Maria Apolinário do; Wang, Wenli; Mogo, César; Coelho, Daniela V.; Brandão, João. Corresponding author: Wang, Wenli. "Experimental and theoretical studies of O(1D) + H2O/D2O gas-phase reactions". Paper presented in International Workshop: "Computational Chemistry Modelling and Simulations of Finite Systems", 2023.
  4. Brandão, João; Coelho, Daniela V.; Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César. Corresponding author: Brandão, João. "Defining the initial conditions of a carbon nanotube for simulation calculations". Paper presented in 15th National Physical Chemistry Meeting (ENQF) & 4th Computational Chemistry Symposium, Sociedade Portuguesa de Química, 2023.
  5. Rio, Carolina Maria Apolinário do; Wang, Wenli; Coelho, Daniela V.; Mogo, César; Brandão, João. Corresponding author: Rio, Carolina Maria Apolinário do. "Internal energy and temperature of a carbon nanotube". Paper presented in 15th National Physical Chemistry Meeting (ENQF) & 4th Computational Chemistry Symposium, Sociedade Portuguesa de Química, 2023.
  6. Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.; Mogo, César; Brandão, João. Corresponding author: Wang, Wenli. "Experimental and theoretical studies of the gas-phase reactions of O( D) with H2O and D2O at low temperature". Paper presented in 15th National Physical Chemistry Meeting (ENQF) & 4th Computational Chemistry Symposium, Sociedade Portuguesa de Química, 2023.
  7. Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela V.; Rio, Carolina Maria Apolinário do. Corresponding author: Mogo, César. "Studies over the HO2* stabilization process". Paper presented in 15th National Physical Chemistry Meeting (ENQF) & 4th Computational Chemistry Symposium, Sociedade Portuguesa de Química, 2023.
  8. Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. Corresponding author: Brandão, João. "MReaDy program: Hydrogen combustion and HO2 stabilization studies". Paper presented in Virtual Winter School on Computational Chemistry 2023, 2023.
  9. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Mogo, César; Coelho, Daniela V.. Corresponding author: Rio, Carolina Maria Apolinário do. "Theoretical Study - Long Range on LiH2". Paper presented in ISMB2021, 29th (XXIX) edition of the International Symposium on Molecular Beams, 2021.
  10. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. Corresponding author: Wang, Wenli. "Kinetic and dynamic studies of the O( 1 D) + H 2 O(X 1 A 1 ) reaction". Paper presented in ISMB2021, 29th (XXIX) edition of the International Symposium on Molecular Beams, 2021.
  11. Mogo, César; Coelho, Daniela V.; Brandão, João; Rio, Carolina Maria Apolinário do; Wang, Wenli. Corresponding author: Mogo, César. "H + O2 + M -> HO2 + M A Termolecular reaction pressure dependence study". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  12. Coelho, Daniela V.; Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do. "Hydrogen combustion in carbon nanotubes: defining the nanotube behaviour". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  13. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Quasi-classical trajectory study of the O(1D) + H2O (X 1A1)". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  14. Brandão, João; Mogo, César; Coelho, Daniela V.; Wang, Wenli; Rio, Carolina Maria Apolinário do. Corresponding author: Rio, Carolina Maria Apolinário do. "Long range theoretical study on LiH2". Paper presented in Quantum Dynamics in Tailored Intense Fields International Conference, 2021.
  15. Brandão, João; G. Lendvay; Rio, Carolina Maria Apolinário do; Wang, Wenli; Mogo, César; Coelho, Daniela V.. "The OH + CH3OH -> CH3O + H2O, a barrierless process at low temperatures". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  16. Brandão, João; Moreira, José; Georgy Lendvay; Rio, Carolina Maria Apolinário do; Wang, Wenli; Mogo, César; Coelho, Daniela V.. "The OH + CH3OH -> CH3O + H2O at low temperatures: a barrierless process". Paper presented in Processes in Atmospheric and Astrochemical environments, ; WG3 meeting of the MD-COST Action CA18212, 2021.
  17. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Mogo, César; Coelho, Daniela V.. "Hydrogen combustion in nanotubes". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  18. Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. "Estimation of the pressure dependence of rate constants". Paper presented in COST Action CA18212- Molecular Dynamics in the GAS phase, 2020.
  19. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Theoretical study of the O(1D) + H2O(X1A1) reaction". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  20. Brandão, João; Wang, Wenli; Mogo, César; Coelho, Daniela V.; Rio, Carolina Maria Apolinário do. "The termolecular reaction H + O2 + M --> HO2 + M". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  21. Mogo, César; Brandão, João; Rio, Carolina Maria Apolinário do; Wang, Wenli; Coelho, Daniela V.. "Following Hydrogen Combustion Constrained by Nanotubes". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  22. Brandão, João; Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandao, Susana; Guimarais, Luis. "Modelling Collision Dynamics with Neural Networks and Statistical Methods". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  23. Brandão, João; Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.. Corresponding author: Brandão, João. "Hydrogen Combustion in Nanotubes". Paper presented in 5th ChIR symposium: “Beyond REACH – Challenges Ahead”, 2019.
  24. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Theoretical Study on the Reactivity of the H2O2 System". Paper presented in 5th ChIR symposium: “Beyond REACH – Challenges Ahead”, 2019.
  25. Brandão, João; Moreira, José; Georgy Lendvay. "The OH CH3OH -> CH3O H2O at low temperatures: a barrierless process". Paper presented in Our Astro-­Chemical History: Past, Present, and Future, 2018.
  26. Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do. "Hydrogen Combustion Confined within Carbon Nanotubes". Paper presented in 24th IUPAC International Conference on Physical Organic Chemistry, 2018.
  27. Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.; Brandão, João. "Simulation of Hydrogen Combustion confined within Carbon Nanotubes". Paper presented in XIII Encontro Nacional de Química Física/2º Simpósio de Química Computacional, 2018.
  28. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Mogo, César. "H2O2 (a,3A) potential energy surface". Paper presented in XIII Encontro Nacional de Química Física/2º Simpósio de Química Computacional, 2018.
  29. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Mogo, César. "Long-range forces, theoretical study". Paper presented in XIII Encontro Nacional de Química Física/2º Simpósio de Química Computacional, 2018.
  30. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Brandão, João. "Chemistry evolution in interstellar space". Paper presented in XIII Encontro Nacional de Química Física/2º Simpósio de Química Computacional, 2018.
  31. Brandão, João. "Studying the pressure dependence of the termolecular reaction H + O2 + M -> HO2 + M". Paper presented in Faraday Discussion 195: Reaction Rate Theory, 2017.
  32. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Coelho, Daniela V.; Mogo, César. "H2O2 (a,3A) – An important molecular system: New potential energy surface". Paper presented in Astrochemistry Week, 2017.
  33. Coelho, Daniela V.; Brandão, João; Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César. "Theoretical study of the HOOH (X, 1A) potential energy surface". Paper presented in Astrochemistry Week, 2017.
  34. Brandão, João; Wiesenfeld, L. "Characterization of the HNO molecular system and study of the O+NH->N+OH reaction". Paper presented in Astrochemistry Week, 2017.
  35. Rio, Carolina Maria Apolinário do; Wang, Wenli; Brandão, João; Coelho, Daniela V.; Mogo, César. "LiH2 - An important molecule on atmospheric chemistry: Long range Theoretical Study". Paper presented in Astrochemistry Week, 2017.
  36. Wang, Wenli; Rio, Carolina Maria Apolinário do; Brandão, João; Coelho, Daniela V.; Mogo, César. "Reaction dynamics of the LiH + H reactions". Paper presented in Astrochemistry Week, 2017.
  37. Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. Corresponding author: Brandão, João. "Studying complex reactive systems with accurate Potential Energy Surfaces". Paper presented in Faraday Discussion 195: Reaction Rate Theory, 2016.
  38. Mogo, César; Coelho, Daniela V.; Rio, Carolina Maria Apolinário do; Wang, Wenli; Brandão, João. "Rate constants from elementar reactions may fail for combustion kinetic studies". Paper presented in XII Encontro Nacional de Química Física/1º Simpósio de Química Computacional, 2016.
  39. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Long-range interactions and reaction dynamics of the reactions LiH + H". Paper presented in XII Encontro Nacional de Química Física/1º Simpósio de Química Computacional, 2016.
  40. Coelho, Daniela V.; Mogo, César; Rio, Carolina Maria Apolinário do; Wang, Wenli; Brandão, João. Corresponding author: Coelho, Daniela V.. "A new DMBE H2O2 (X 1A) potential energy surface and the dynamics of the O(1D) + H2O reaction". Paper presented in XII Encontro Nacional de Química Física/1º Simpósio de Química Computacional, 2016.
  41. Wang, Wenli; Rio, Carolina Maria Apolinário do; Brandão, João. "Theoretical studies of the reactions LiH + H". Paper presented in XIII Iberian Joint Meeting on Atomic and Molecular Physics (IBER2015), 2015.
  42. Brandão, João; Mogo, César; Rio, Carolina Maria Apolinário do; Wang, Wenli. "Theoretical rate constants may not be useful for Kinetics models: the fate of oh in the combustion of a hydrogen/oxygen mixture". Paper presented in XXIV Encontro Nacional da Sociedade Portuguesa de Química, 2015.
  43. Mogo, César; Brandão, João. "From elementary reactions to complex chemical reactions. the combustion of a mixture of hydrogen and oxygen". Paper presented in GK14 - 23rd International Symposium on Gas Kinetics and Related Phenomena, 2014.
  44. Rio, Carolina Maria Apolinário do; Brandão, João. Corresponding author: Rio, Carolina Maria Apolinário do. "New H2O2 (a,3A) potential energy surface". Paper presented in XII Iberian Meeting on Atomic and Molecular Physics, Sevilha, Espanha, 2013.
  45. Wang, Wenli; Rio, Carolina Maria Apolinário do; Brandão, João. "Theoretical study of the H + O2 and O + OH reactions". Paper presented in XII Iberian Meeting on Atomic and Molecular Physics, Sevilha, Espanha, 2013.
  46. Rosa, C. J. ; Brandão, João. "Diabatic and Adiabatic Potential Energy Surfaces for the three lowest triplet states of the H2O system". Paper presented in XII Iberian Meeting on Atomic and Molecular Physics, Sevilha, Espanha, 2013.
  47. Coelho, Daniela V.; Brandão, João. Corresponding author: Coelho, Daniela V.. "A new DMBE H2O2(X 1A) Potential Energy Surface and the dynamics of the O(1D) + H2O reaction". Paper presented in XII Iberian Meeting on Atomic and Molecular Physics, 2013.
  48. Brandão, João; Mogo, César. "Ready - a Reactive Dynamic Simulation for Hydrogen Combustion". Paper presented in 6th European Combustion Meeting 2013, ECM2013, 2013.
  49. Brandão, João; Coelho, Daniela V.; Rio, Carolina Maria Apolinário do; Mogo, César. Corresponding author: Brandão, João. "New H2O2 (X 1A) and (a 3A) potential energy surfaces and dynamical studies of the O(3P, 1D) + H2O and OH(2Pi) + OH(2Pi) reactions". Paper presented in Conference on Current Trends in Computational Chemistry (CCTCC), 2012.
  50. Coelho, Daniela V.; Rio, Carolina Maria Apolinário do; Brandão, João. Corresponding author: Coelho, Daniela V.. "Theorethical study of the H2O2 (X, 1A) and (a, 3A) Potential Energy Surfaces". Paper presented in International Conference on Molecular Energy Transfer COMET; Oxford; United Kindom, 2011.
  51. Brandão, João; Coelho, Daniela V.; Mogo, César. Corresponding author: Brandão, João. "Dynamics of the O(1D) + H2O reaction on a new DMBE H2O2(X 1A) Potential Energy Surface". Paper presented in Dynamics of Molecular Collisions Conference; Snowbird; Salt Lake City; Utah; USA, 2011.
  52. Coelho, Daniela V.; Brandão, João. Corresponding author: Coelho, Daniela V.. "Theoretical study of the HOOH(X 1A) Potential Energy Surface". Paper presented in XVIII European Conference on the Dynamics of Molecular Systems MOLEC”, Curia, Portugal, 2010.
  53. Coelho, Daniela V.; Brandão, João. Corresponding author: Coelho, Daniela V.. "Characterization of the hydrogen peroxide ground state potential energy surface H2O2 (X, 1A)". Paper presented in Latsis Symposium International Dynamics and Spectroscopy; Zurique; Suíça, 2008.
  54. Coelho, Daniela V.; Brandão, João. Corresponding author: Coelho, Daniela V.. "Theoretical study of the HOOH(X 1A) Potential Energy Surface". Paper presented in XXI Encontro Nacional da Sociedade Portuguesa de Química; Porto; Portugal, 2008.
  55. Wang, wenli; Rosa, Carla; Mogo, César; Silva, Bruno C; Brandão, João. "Quantum and classical studies of the O( 3 P) + H 2 -> OH + H reactions". Paper presented in Computational Chemical Dynamics Symposium, 2004.
  56. Rio, Carolina; Brandão, João. "The dynamics of the reaction between O (1D) and DH and the isotopic effect". 2004.
  57. Rio, Carolina; Brandão, J.; Brandão, João. "Dynamical studies and product analysis of the reaction between O(1D) and H2/D2". 2004.
Journal article
  1. Brandão, João; Borralho, Maria. Corresponding author: Brandão, João. "On the varieties Vn". Discussiones Mathematicae - General Algebra and Applications (2024): https://doi.org/10.7151/dmgaa.1464.
    In press
  2. João Brandão; Maria Borralho. "On the varieties Vn". Discussiones Mathematicae - General Algebra and Applications (2024): https://doi.org/10.7151/dmgaa.1464.
    10.7151/dmgaa.1464
  3. Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, Carolina. "Quasiclassical study of a termolecular reaction: A more detailed description of the HO2 collisional stabilization process". Computational and Theoretical Chemistry 1224 (2023): 114123. http://dx.doi.org/10.1016/j.comptc.2023.114123.
    Published • 10.1016/j.comptc.2023.114123
  4. Coelho, Daniela V.; Brandão, João; Mogo, César. "Internal energy and temperature of a carbon nanotube". Fullerenes, Nanotubes and Carbon Nanostructures 31 1 (2023): 5-9. http://dx.doi.org/10.1080/1536383x.2022.2031164.
    Published • 10.1080/1536383x.2022.2031164
  5. Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, Carolina. "Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process". Computational and Theoretical Chemistry 1209 (2022): 113614. http://dx.doi.org/10.1016/j.comptc.2022.113614.
    Published • 10.1016/j.comptc.2022.113614
  6. Kevin M. Hickson; Somnath Bhowmick; Yury V. Suleimanov; João Brandão; Daniela V. Coelho. "Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP04614D.
    Published • 10.1039/D1CP04614D
  7. Daniela V. Coelho; João Brandão. "A full dimensional potential for H2O2 (X1A) covering all dissociation channels". Physical Chemistry Chemical Physics 19 2 (2017): 1378-1388. https://doi.org/10.1039/C6CP05733K.
    10.1039/C6CP05733K
  8. Mogo, César; Brandão, João. Corresponding author: Brandão, João. "N-dimensional switch function for energy conservation in multiprocess reaction dynamics". Journal of Computational Chemistry 37 16 (2016): 1521-1524. http://dx.doi.org/10.1002/jcc.24361.
    Published • 10.1002/jcc.24361
  9. Mogo, Cesar; Brandao, Joao. "The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion". Journal of Computational Chemistry 35 17 (2014): 1330-1337.
    10.1002/jcc.23621
  10. Coelho, D.V.; Brandão, J.. "Building symmetric polynomials to fit a potential energy surface: Application to an A2B22 molecule". Journal of Mathematical Chemistry 52 2 (2014): 646-653. http://www.scopus.com/inward/record.url?eid=2-s2.0-84897412276&partnerID=MN8TOARS.
    10.1007/s10910-013-0284-y
  11. Rosa, C.; Brandão, João. "Consistent calculation of diabatic energies and diabatic coupling terms in the van der Waals region: Application to the O( 3P) + H 2 ( 1 S g +) system". Chemical Physics Letters 525-526 (2012): 160-165. http://www.scopus.com/inward/record.url?eid=2-s2.0-84856753753&partnerID=MN8TOARS.
    10.1016/j.cplett.2011.12.076
  12. Rio, C.M.A.; Wang, W.; Brandão, J.. "Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESs". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 2-6. http://www.scopus.com/inward/record.url?eid=2-s2.0-77649182958&partnerID=MN8TOARS.
    10.1016/j.theochem.2010.01.001
  13. Brandão, J.; Rio, C.M.A.; Tennyson, J.. "A modified potential for HO2 with spectroscopic accuracy". Journal of Chemical Physics 130 13 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-64549089227&partnerID=MN8TOARS.
    10.1063/1.3103491
  14. Rosa, C.; Brandão, J.. "Modelling tunnelling effects in multidimensional quasiclassical trajectories. Application to the O(3P) + H2 reaction". Chemical Physics Letters 461 1-3 (2008): 150-154. http://www.scopus.com/inward/record.url?eid=2-s2.0-48149084583&partnerID=MN8TOARS.
    10.1016/j.cplett.2008.06.074
  15. Rio, C.M.A.; Brandão, J.. "The branching ratio of the O(1D) + HD reaction: A dynamical study". Chemical Physics Letters 433 4-6 (2007): 268-274. http://www.scopus.com/inward/record.url?eid=2-s2.0-33845564321&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.11.061
  16. Rio, C.M.A.; Brandao, J.. "Dynamical studies and product analysis of O(1D) + H 2/D2 reactions". Molecular Physics 105 4 (2007): 359-373. http://www.scopus.com/inward/record.url?eid=2-s2.0-33947396742&partnerID=MN8TOARS.
    10.1080/00268970601161582
  17. Wang, W.; Santos, E.; Brandão, J.. "Theoretical rate coefficients for the exchange reaction OH+D ¿ OD+H". Journal of Chemical Physics 124 7 (2006): http://www.scopus.com/inward/record.url?eid=2-s2.0-33244489820&partnerID=MN8TOARS.
    10.1063/1.2171690
  18. Wang, W.; Rosa, C.; Brandão, J.. "Theoretical studies on the O(3P) + H2 ¿ OH + H reaction". Chemical Physics Letters 418 1-3 (2006): 250-254. http://www.scopus.com/inward/record.url?eid=2-s2.0-30344481971&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.10.124
  19. Weck, P.F.; Balakrishnan, N.; Brandão, J.; Rosa, C.; Wang, W.. "Dynamics of the O( 3P)+H 2 reaction at low temperatures: Comparison of quasiclassical trajectory with quantum scattering calculations". Journal of Chemical Physics 124 7 (2006): http://www.scopus.com/inward/record.url?eid=2-s2.0-33244477617&partnerID=MN8TOARS.
    10.1063/1.2172239
  20. Brandão, J.; Mogo, C.; Silva, B.C.. "Potential energy surface for H2O(3 A¿) from accurate ab initio data with inclusion of long-range interactions". Journal of Chemical Physics 121 18 (2004): 8861-8868. http://www.scopus.com/inward/record.url?eid=2-s2.0-9744250958&partnerID=MN8TOARS.
    10.1063/1.1802434
  21. Brandão, J.; Rio, C.M.A.. "Quasiclassical and capture studies on the O (1D) + H 2 ¿ OH + H reaction using a new potential energy surface for H2O". Chemical Physics Letters 377 5-6 (2003): 523-529. http://www.scopus.com/inward/record.url?eid=2-s2.0-0141788880&partnerID=MN8TOARS.
    10.1016/S0009-2614(03)01212-0
  22. Brandão, J.; Rio, C.M.A.. "Long-range interactions within the H2O molecule". Chemical Physics Letters 372 5-6 (2003): 866-872. http://www.scopus.com/inward/record.url?eid=2-s2.0-0038406088&partnerID=MN8TOARS.
    10.1016/S0009-2614(03)00533-5
  23. Brandão, J.; Rio, C.M.A.. "Double-valued potential energy surface for H2O derived from accurate ab initio data and including long-range interactions". Journal of Chemical Physics 119 6 (2003): 3148-3159. http://www.scopus.com/inward/record.url?eid=2-s2.0-0042881120&partnerID=MN8TOARS.
    10.1063/1.1589736
  24. Varandas, A.J.C.; Brandão, João; Pastrana, M.R.. "Quasiclassical trajectory calculations of the thermal rate coefficients for the reactions H(D)+O2 -> OH(D)+O and O+OH(D) -> O 2+H(D) as a function of temperature". The Journal of Chemical Physics 96 7 (1992): 5137-5150. http://www.scopus.com/inward/record.url?eid=2-s2.0-36449001713&partnerID=MN8TOARS.
  25. Pastrana, M.R.; Quintales, L.A.M.; Brandão, João; Varandas, A.J.C.. "Recalibration of a single-valued double many-body expansion potential energy surface for ground-state HO2 and dynamics calculations for the O + OH -> O2 + H reaction". Journal of Physical Chemistry 94 21 (1990): 8073-8080. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011198847&partnerID=MN8TOARS.
  26. Da Silva, J.D.; Brandão, J.; Varandas, A.J.C.. "Accurate diatomic curves for Ne2, Ar2, Kr2 and Xe2 form the extended Hartree-Fock approximate correlation energy model". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 85 12 (1989): 1851-1875. http://www.scopus.com/inward/record.url?eid=2-s2.0-10844281661&partnerID=MN8TOARS.
    10.1039/F29898501851
  27. Brandão, J.; Da Silva, J.D.; Varandas, A.J.C.. "A realistic HFACE potential function for Kr2 (X1Sg +) from spectroscopic and thermophysical data". Journal of Molecular Structure: THEOCHEM 166 C (1988): 187-192. http://www.scopus.com/inward/record.url?eid=2-s2.0-45549114327&partnerID=MN8TOARS.
  28. Varandas, A.J.C.; Brandão, J.; Quintales, L.A.M.. "A realistic HO2(X~2A¿) potential energy surface from the double many-body expansion method". Journal of Physical Chemistry 92 13 (1988): 3732-3742. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001041910&partnerID=MN8TOARS.
  29. VARANDAS, AJC; BRANDAO, J; QUINTALES, LAM. "A REALISTIC HO2(X2A'') POTENTIAL-ENERGY SURFACE FROM THE DOUBLE MANY-BODY EXPANSION METHOD". Journal of Physical Chemistry 92 13 (1988): 3732-3742.
    10.1021/j100324a010
  30. Murrell, J.N.; Varandas, A.J.C.; Brandão, J.. "The rational fraction representation of diatomic potentials". Theoretica Chimica Acta 71 6 (1987): 459-465. http://www.scopus.com/inward/record.url?eid=2-s2.0-34250104609&partnerID=MN8TOARS.
    10.1007/BF00530243
  31. VARANDAS, AJC; BRANDAO, J. "A DOUBLE MANY-BODY EXPANSION OF MOLECULAR-POTENTIAL ENERGY FUNCTIONS .2. APPLICATION TO SELECTED AB2-TYPE VANDERWAALS MOLECULES AND MORE STABLE MOLECULES - THE GROUND-STATE SURFACES OF HEH2, HELI2 AND HO2". Molecular Physics 57 2 (1986): 387-414.
    10.1080/00268978600100311
  32. VARANDAS, AJC; BRANDAO, J. "A SIMPLE SEMI-EMPIRICAL APPROACH TO THE INTERMOLECULAR POTENTIAL OF VANDERWAALS SYSTEMS .1. ISOTROPIC INTERACTIONS - APPLICATION TO THE LOWEST TRIPLET-STATE OF THE ALKALI DIMERS". Molecular Physics 45 4 (1982): 857-875.
    10.1080/00268978200100681

Other

Software
  1. Mogo, César; Brandão, João. "MReaDy (Multiprocess Reaction Dynamics program)". Universidade do Algarve. https://github.com/cfmogo/MReaDy. 2024.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2023/09/05 Química Computacional: Dos átomos e moléculas até à simulação em sistemas de reações complexas 9º Encontro de Professores de Física e Química
Sociedade Portuguesa de Química, Universidade do Algarve (Faro, Portugal)
2023/09/03 Modeling complex chemical reaction system -The MreaDy approach to simulate combustionrelated processes International Workshop: "Computational Chemistry Modelling and Simulations of Finite Systems"
HIGH PERFORMANCE COMPUTING CENTRE - UNIVERSITY OF ÉVORA (Portugal)
2023/07/04 From atoms and molecules to complex reaction systems simulations: The MreaDy approach MD-GAS Training School: Theory and modeling of dynamics of molecules and clusters in the gas phase
Gdansk university of Technology (Gdansk, Poland)
2019/11/28 Using a molecular reactor to study termolecular processes Dynamical Methods for COld Molecular collisions, from laboratory to beyond the Earth., DyMCom
Pascal Institute (Orsay, France)
2019/09 Modelling the hydrogen combustion processes with Potential Energy Surfaces EUCO-CTC 2019, 12th European Conference on Computational and Theoretical Chemistry
European Chemical Society (Perugia)
2019/05 Numerical modelling of the hydrogen combustion using accurate Potential Energy Surfaces 17th International Conference on Numerical Combustion
Combustion Institute (Aachen, Germany)
2018/07/05 Studying pressure dependence of the termolecular reaction H+O2+M -> HO2 M XIII Encontro Nacional de Química-Fisica da SPQ (2º Simpósio de Química Computacional)
Sociedade Portuguesa de Química, Universidade do Algarve (Faro, Portugal)
2018/04/19 Computing the pressure effects on reactions: The collisional stabilization of HO2 in hydrogen combustion 3rd General Meeting of the CM1405 COST action, MOLIM, “Molecules in Motion”
CM1405 COST action, MOLIM, “Molecules in Motion” (Budapeste, Hungary)
2016/07/24 Using accurate potential energy surfaces to model complex reactive systems
Sociedade Portuguesa de Química, Universidade do Algarve (Faro, Portugal)
2016/07/23 Energy Conservation using N-Dimensional Switch Function in Multiprocess Reaction Dynamics
Sociedade Portuguesa de Química, Universidade de Évora (Évora, Portugal)
2014/11 Theoretical rate constants may not be useful for kinetics models: The fate of oh in the combustion of a hydrogen/oxygen mixture SPEIC14 - Scientific Conference on Combustion and Related Fields
Instituto Superior Técnico (Lisboa, Portugal)
2014/11 The MREADY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion SPEIC14 - Scientific Conference on Combustion and Related Fields
Instituto Superior Técnico (Lisboa, Portugal)
2013/09/10 From elementary reactions to complex chemical reactions. The combustion of a mixture of hydrogen and oxygen XII Iberian Meeting on Atomic and Molecular Physics
University Pablo de Olavide (Sevilha, Spain)
2013/09/10 A new DMBE H2O2(X 1A) Potential Energy Surface and the dynamics of the O(1D) + H2O reaction XII Iberian Meeting on Atomic and Molecular Physics
University Pablo de Olavide (Sevilha, Spain)
2012/07/11 Symmetric coordinates for an A2B2 molecule Encontro Nacional da Sociedade Portuguesa de Matemática (ENSPM12)
Sociedade Portuguesa de Matemática (Faro, Portugal)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2011 - 2017/01/24 Buildind a potential energy surface for the ground single state of hydrogen peroxide
Supervisor
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
1998 - 2003/09 Estudo de Sistemas Simples Que Envolvam Oxigénio e Hidrogénio e a Dinâmica das Suas Reacções
Supervisor
 Química (PhD)
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2018/06/04 - 2018/06/06 XIII Encontro Nacional de Química-Fisica da SPQ (2º Simpósio de Química Computacional) (2018/06/04 - 2018/06/06)
Conference (President of the Organising Committee)
 Universidade do Algarve, Portugal
2017/01/12 - 2017/01/20 Our Astrochemical Week (Encontro internacional do COST CM1401 Our Astrochemistry History) (2017/01/12 - 2017/01/20)
Congress (President of the Organising Committee)
 Universidade do Algarve, Portugal
2001/09/11 - 2001/09/14 V Encontro Nacional de Química-Física da SPQ (2001/09/11 - 2001/09/14)
Meeting (President of the Organising Committee)
 Universidade do Algarve, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2017/01 Buildind a potential energy surface for the ground single state of hydrogen peroxide
Supervisor
 Daniela Veloso Coelho (PhD)
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
2003/09 Estudo de Sistemas Simples Que Envolvam Oxigénio e Hidrogénio e a Dinâmica das Suas Reacções
Supervisor
 Carolina Maria Apolinário do Rio (PhD)
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
2000/07 Dissipação de Pesticidas: o caso do triadimefão
(Thesis) Arguer
 José Paulo Da Silva (PhD)
Universidade do Algarve - Unidade de Ciências Exactas e Humanas, Portugal
2000/06 Estudos Termoquímicos por Calorimetria Fotoacústica
(Thesis) Arguer
 Rui Miguel da Silva Coelho Borges dos Santos (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal

Committee member

Activity description
Role 		Institution / Organization
2019 - 2023 Management Committee of the COST action CA18212 “Molecular Dynamics in the GAS phase”
Member
 COST Action, Belgium
2019 - 2023 Substitute member for the Management Committee of the COST action CA18222 - Attosecond Chemistry
Member
 COST Action, Belgium
2015 - 2019 Substitute member for the Management Committee of the COST action CM1405 MOLIM, Molecules in Motion
Member
 COST Action, Belgium
2014 - 2018 Management Committee of the COST action CM1401 Our Astrochemical History
Member
 COST Action, Belgium