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Identification

Personal identification

Full name
Daniela Veloso Coelho

Citation names

  • Coelho, Daniela V.

Author identifiers

Ciência ID
E617-8633-FB51

Email addresses

  • dcoelho@ualg.pt (Professional)
Education
Degree Classification
2018
Concluded
 Gestão (Licenciatura)
Universidade do Algarve Escola Superior de Gestão Hotelaria e Turismo, Portugal
 17
2017/01/24
Concluded
 Química (Doutoramento)
Major in Química Teórica e Computacional
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
"Building a Potential Energy Surface for the Ground Singlet State of the Hydrogen Peroxide" (THESIS/DISSERTATION)
 Aprovado com Muito Bom com Distinção e Louvor
2008/02/14
Concluded
 Química (Mestrado)
Major in Química Orgânica
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
"Estudos de Reactividade em derivados de Compostos Heterocíclicos" (THESIS/DISSERTATION)
 Muito Bom
2004
Concluded
 Química (Licenciatura)
Major in Química Orgânica
Universidade do Algarve Faculdade de Ciências e Tecnologia, Portugal
"Relações Estrutura-Reactividade em Éteres Alílicos de Compostos Heteroaromáticos" (THESIS/DISSERTATION)
 15
Projects

Grant

Designation Funders
2010 - 2013 Building a potential energy surface for the ground singlet state of Hydrogen Peroxide
SFRH/BD/64675/2009
PhD Student Fellow
Universidade do Algarve Centro de Investigacao em Quimica do Algarve, Portugal
Concluded
2007/09 - 2009 Reações envolvendo oxigénio e hidrogénio relevantes para a química da atmosfera e da combustão
PTDC/CTE-ATM/66291/2006
Research Fellow
Universidade do Algarve Centro de Investigacao em Quimica do Algarve, Portugal
Concluded

Contract

Designation Funders
2019/07 - 2022/07 Reaction dynamics of hydrogen combustion in carbon nanotubes
PTDC/QUI/31955/2017
Post-doc
Universidade do Algarve Centro de Investigacao em Quimica do Algarve, Portugal
Concluded
Outputs

Publications

Conference poster
  1. Rio, Carolina Maria Apolinário do; Brandão, João; Mogo, César; Wang, Wenli; Coelho, Daniela V.. "Rate constants from elementary reactions fail for combustion kinetics models". Paper presented in 16º Encontro Nacional de Química Física + V Simpósio de Química Computacional, 2024.
  2. Wang, Wenli; Brandão, João; Mogo, César; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. "Multiprocess reaction dynamics program (MReaDy) and applications". Paper presented in 16º Encontro Nacional de Química Física + V Simpósio de Química Computacional, 2024.
  3. J. Brandão; Coelho, Daniela V.; W. Wang; C.M. A. do Rio; C. Mogo. "Defining the initial conditions of a carbon nanotube for simulations calculations". Paper presented in 15º Encontro de Química Física, 2023.
  4. W. Wang; C.M. A. do Rio; D. V. Coelho; C. Mogo; J. Brandão. "Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature". Paper presented in 15º Encontro Nacional de Química Física, 2023.
  5. C.M. A. do Rio; W. Wang; D. V. Coelho; C. Mogo; J. Brandão. "Internal energy and temperature of a carbon nanotube". Paper presented in 15º Encontro Nacional de Química Física, 2023.
  6. C. Mogo; J. Brandão; D. V. Coelho; W. Wang; C.M.A.Rio. "Studies over the HO2* stabilization process". Paper presented in 15º Encontro Nacional de Química Física, 2023.
  7. Brandão, João; G. Lenvay; 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.
  8. Mogo, César; Coelho, Daniela V.; Brandão, João; Rio, Carolina Maria Apolinário do; Wang, Wenli. "H + O2 + M -> HO2 + M a Termolecular reaction pressure dependence study". Paper presented in 14º Encontro Nacional de Química Física;, 2021.
  9. Brandão, João; Moreira, José António; G. 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, 2021.
  10. 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.
  11. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; César Mogo; Coelho, Daniela V.. "Hydrogen combustion in nanotubes". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  12. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Quasi-classical trajectory study of the O(1D) + H2O (X1 A1)". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  13. 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.
  14. 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.
  15. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Theoretical study of the O(1D) + H2O reaction". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  16. 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.
  17. Brandão, João; Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Susana Brandão; Luís Guimarães. "Modelling collision dynamics with neural networks and statistical methods". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  18. Wang, Wenli; Rio, Carolina Maria Apolinário do; Brandão, João; Coelho, Daniela V.; Mogo, César. "LiH 2 – An important molecule on atmospheric chemistry: Long range Theoretical Study". Paper presented in Astrochemical Week- Faro, 2017.
  19. Rio, Carolina Maria Apolinário do; Brandão, João; Wang, Wenli; Coelho, Daniela V.; Mogo, César. "H 2 O 2 (a, 3 A) – An important molecular system: New potential energy surface". Paper presented in Astrochemical Week- Faro, 2017.
  20. 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 Astrochemical Week, 2017.
  21. Brandão, João; Mogo, César; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. "Studing complex reactive systems with accurate Potential Energy Surfaces". Paper presented in Faraday Discussion195: Reaction Rate Theory, Cambridge, United Kingdom, 2016.
  22. Mogo, César; Brandão, João; Wang, Wenli; Rio, Carolina Maria Apolinário do; Coelho, Daniela V.. "Studing the pressure dependence of the termolecular reaction H + O 2 + M ¿ HO 2 + M". Paper presented in Faraday Discussion195: Reaction Rate Theory, Cambridge, United Kingdom, 2016.
  23. Wang, Wenli; Rio, Carolina Maria Apolinário do; Mogo, César; Coelho, Daniela V.; Brandão, João. "Long-range interactions and reaction dynamics of the LIH + H reactions". Paper presented in XII Encontro Nacional de Química-Física: I Simpósio de Química Computacional, 2016.
  24. Coelho, Daniela V.; Brandão, João. "A new DMBE H 2 O 2 (X 1 A) Potential Energy Surface and the dynamics of the O( 1 D) + H 2 O reaction". Paper presented in XII Iberian Meeting on Atomic and Molecular Physics, 2013.
  25. Coelho, Daniela V.; Rio, Carolina Maria Apolinário do; Brandão, João. "Theorethical study of the H 2 O 2 (X, 1 A) and (a, 3 A) Potential Energy Surfaces". Paper presented in International Conference on Molecular Energy Transfer COMET ; Oxford; United Kindom, 2011.
  26. Coelho, Daniela V.; Brandão, João. "Theoretical study of the HOOH(X 1 A) Potential Energy Surface". Paper presented in XVIII European Conference on the Dynamics of Molecular Systems MOLEC, Curia, Portugal, 2010.
  27. Coelho, Daniela V.; Brandão, João. "Characterization of the hydrogen peroxide ground state potential energy surface H 2 O 2 (X, 1 A)". Paper presented in Latsis Symposium International Dynamics and Spectroscopy, Zurique, Suíça, 2008.
  28. Coelho, Daniela V.; Brandão, João. "Theoretical study of the HOOH(X 1 A) Potential Energy Surface". Paper presented in XXI Encontro Nacional da Sociedade Portuguesa de Química, Porto, Portugal, 2008.
Journal article
  1. 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
  2. Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela V.; Rio, Carolina Maria Apolinário do. "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
  3. Coelho, Daniela V.; Brandão, João; Mogo, César. Corresponding author: Coelho, Daniela V.. "Internal energy and temperature of a carbon nanotube". Fullerenes, Nanotubes and Carbon Nanostructures (2022): 1-5. http://dx.doi.org/10.1080/1536383x.2022.2031164.
    10.1080/1536383x.2022.2031164
  4. Hickson, Kevin M.; Bhowmick, Somnath; Suleimanov, Yury V.; Brandão, João; Coelho, Daniela V.. "Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature". Physical Chemistry Chemical Physics 23 45 (2021): 25797-25806. http://dx.doi.org/10.1039/d1cp04614d.
    Published • 10.1039/d1cp04614d
  5. Coelho, Daniela V.; Brandão, João. Corresponding author: Brandão, João. "A full dimensional potential for H2O2 (X1A) covering all dissociation channels". Physical Chemistry Chemical Physics 19 2 (2017): 1378-1388. http://dx.doi.org/10.1039/c6cp05733k.
    Published • 10.1039/c6cp05733k
  6. Coelho, Daniela V.; Brandão, João. Corresponding author: Coelho, Daniela V.. "Building symmetric polynomials to fit a potential energy surface: application to an A2B2 molecule". Journal of Mathematical Chemistry 52 2 (2013): 646-653. http://dx.doi.org/10.1007/s10910-013-0284-y.
    Published • 10.1007/s10910-013-0284-y
  7. Luís M. T. Frija; Reva, Igor; Ismael, Amin; Coelho, Daniela V.; Fausto, Rui; Cristiano, M. Lurdes S.. "Sigmatropic rearrangements in 5-allyloxytetrazoles". Organic & Biomolecular Chemistry 9 17 (2011): 6040. http://dx.doi.org/10.1039/c1ob05460k.
    Published • 10.1039/c1ob05460k
  8. Gómez-Zavaglia, Andrea; Kaczor, Agnieszka; Coelho, Daniela V.; Cristiano, M. Lurdes S.; Fausto, Rui. "Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations". Journal of Molecular Structure 919 1-3 (2009): 271-276. http://dx.doi.org/10.1016/j.molstruc.2008.09.013.
    Published • 10.1016/j.molstruc.2008.09.013
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2024/07/17 HO2* stabilization in the presence of argon 16º Encontro Nacional de Química Física + V Simpósio de Química Computacional
(Portugal)
2024/07/07 Studying the hydrogen combustion in carbon nanotubes 16º Encontro Nacional de Química Física + V Simpósio de Química Computacional
(Portugal)
2019/11 Using a molecular reactor to study termolecular processes Dynamical Methods for Cold Molecular collisions (DyMCom)
(France)
2018/12 Hydrogen Combustion in Nanotubes Ab-Initio Modelling of Molecular Processes Under Confinement (Molim COST action WG3 workshop)
(Madrid, Spain)
2018/04 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
(Budapeste, Hungary)
2016/06 Energy Conservation using N-Dimensional Switch Function in Multiprocess Reaction Dynamics XII Encontro Nacional de Química-Física: I Simpósio de Química Computacional
(Évora, Portugal)
2016 Using accurate potential energy surfaces to model complex reactive systems XII Encontro Nacional de Química-Física: I Simpósio de Química Computacional
(Évora, Portugal)
2013/09 A new DMBE H2O2 (X 1A) Potential Energy Surface and the dynamic of the O(1D) + H2O reaction XII Iberian Meeting on Atomic and Molecular Physics
(Sevilha, Spain)
2012/07 Symmetric coordinates for an A2B2 molecule Encontro Nacional da Sociedade Portuguesa de Matemática (ENSPM12)
2006/06 Photochemistry of Allylic Derivatives of Tetrazole and Benzisothiazole Transmediterranean Colloquium on Heterocyclic Chemistry
(Aveiro, Portugal)