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Abstract Theoretical calculations of the binding energies of metal-polyphenols and metal-cellulose, as well as the hydration energies of metal-polyphenols were used to support the results obtainedExpand
  • Douglas Henrique Pereira, Alex Freitas Ramos, Nelson Henrique Morgon, Rogério Custodio
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 2011 (First Publication: 19 July 2011)
  • Compact effective pseudopotential (CEP) is adapted in the G3 theory providing a theoretical alternative referred to as G3CEP for calculations involving the first-, second-, and non-transitionExpand
  • C M R Rocha, Douglas Henrique Pereira, Nelson Henrique Morgon, Rogério Custodio
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 2013 (First Publication: 12 November 2013)
  • G3(MP2)∕∕B3 theory was modified to incorporate compact effective potential (CEP) pseudopotentials, providing a theoretical alternative referred to as G3(MP2)∕∕B3-CEP for calculations involvingExpand
    The effect of selenate and selenite enrichment on mineral composition of a red type of lettuce cv. “Veneza roxa” was evaluated using inductively coupled plasma-optical emission spectroscopy (ICPExpand
  • Ataualpa A. C. Braga, Nelson Henrique Morgon, Gregori Ujaque, Feliu Maseras
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 2005 (First Publication: 1 June 2005)
  • The role of the base in the transmetalation step of the Suzuki-Miyaura cross-coupling reaction is analyzed computationally by means of DFT calculations with the Becke3LYP functional. The model systemExpand
  • Luiza de Carvalho Bertozo, Nelson Henrique Morgon, Aguinaldo Robinson de Souza, Valdecir Farias Ximenes
  • Medicine, Chemistry
  • Biomolecules
  • 2016 (First Publication: 21 April 2016)
  • Taurine bromamine (Tau-NHBr) is produced by the reaction between hypobromous acid (HOBr) and the amino acid taurine. There are increasing number of applications of Tau-NHBr as an anti-inflammatoryExpand