All Stories

  1. A full dimensional potential for H2O2(X1A) covering all dissociation channels

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr João Brandão

  2. N-dimensional switch function to assure a smooth transition between N dimension functions.

    Article • Journal of Computational Chemistry, March 2016, Wiley

    Dr João Brandão, Dr César Mogo

  3. The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion

    Article • Journal of Computational Chemistry, April 2014, Wiley

    Dr João Brandão, Dr César Mogo

  4. Building symmetric polynomials to fit a potential energy surface: application to an A $$_2$$ 2 B $$_2$$ 2 molecule

    Article • Journal of Mathematical Chemistry, November 2013, Springer Science + Business Media

    Dr João Brandão

  5. Consistent calculation of diabatic energies and diabatic coupling terms in the van der Waals region: Application to the system

    Article • Chemical Physics Letters, February 2012, Elsevier

    Dr João Brandão

  6. Quasiclassical trajectory calculations of the H+O2 and O+OH reactions on spectroscopically accurate modified DMBE IV PESs

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    Dr João Brandão

  7. A modified potential for HO2 with spectroscopic accuracy

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Jonathan Tennyson, Dr João Brandão

  8. Modelling tunnelling effects in multidimensional quasiclassical trajectories. Application to the O(3P)+H2 reaction

    Article • Chemical Physics Letters, August 2008, Elsevier

    Dr João Brandão

  9. An Important Well Studied Atmospheric Reaction,

    Article • January 2008, Elsevier

    Dr João Brandão

  10. Dynamical studies and product analysis of O(1D) + H2/D2reactions

    Article • Molecular Physics, February 2007, Taylor & Francis

    Dr João Brandão

  11. The branching ratio of the O(1D)+HD reaction: A dynamical study

    Article • Chemical Physics Letters, January 2007, Elsevier

    Dr João Brandão

  12. Theoretical rate coefficients for the exchange reaction OH+D→OD+H

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Dr João Brandão

  13. Dynamics of the O(P3)+H2 reaction at low temperatures: Comparison of quasiclassical trajectory with quantum scattering calculations

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Dr João Brandão

  14. Theoretical studies on the O(3P)+H2→OH+H reaction

    Article • Chemical Physics Letters, January 2006, Elsevier

    Dr João Brandão

  15. Potential energy surface for H2O(3A″) from accurateab initiodata with inclusion of long-range interactions

    Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

    Dr João Brandão, Dr César Mogo

  16. Double-valued potential energy surface for H2O derived from accurateab initiodata and including long-range interactions

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Dr João Brandão

  17. Quasiclassical and capture studies on the O (1D)+H2→OH+H reaction using a new potential energy surface for H2O

    Article • Chemical Physics Letters, August 2003, Elsevier

    Dr João Brandão

  18. Long-range interactions within the H2O molecule

    Article • Chemical Physics Letters, May 2003, Elsevier

    Dr João Brandão

  19. Accurate diatomic curves for Ne2, Ar2, Kr2and Xe2form the extended Hartree–Fock approximate correlation energy model

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1989, Royal Society of Chemistry

    Dr João Brandão, Professor António Joaquim de Campos Varandas

  20. A realistic hydroperoxo(~X2A") potential energy surface from the double many-body expansion method

    Article • The Journal of Physical Chemistry, June 1988, American Chemical Society (ACS)

    Dr João Brandão

  21. The rational fraction representation of diatomic potentials

    Article • July 1987, Springer Science + Business Media

    Dr João Brandão, Professor António Joaquim de Campos Varandas

  22. A double many-body expansion of molecular potential energy functions

    Article • Molecular Physics, February 1986, Taylor & Francis

    Dr João Brandão

  23. A simple semi-empirical approach to the intermolecular potential of van der Waals systems

    Article • Molecular Physics, March 1982, Taylor & Francis

    Dr João Brandão