Wain, Alison, Diogo Castro, {Maria Fernanda} Rollo, Frederico Nogueira, Gon{\c c}alo Santos, {Maria Gra{\c da c}a} Filipe, Isabel Tissot, {Jorge Miguel} Sampaio, {José Paulo} Santos, Manuel Lemos, Marta Manso, Matthias Tissot, Mauro Guerra, Miles Oglethorpe, Pedro Amaro, Pedro Pedroso, Rui Silva, Sofia Pessanha, and {Tiago A. N. } Silva. Cultura Material, Cultura Científica: Património Industrial para o Futuro. Portugal: Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2021.
AbstractMaterial, Culture, Scientific Culture: Industrial Heritage for the Future
Dyke, J. M., G. Levita, A. Morris, J. S. Ogden, A. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, M. M. Andrade, and M. T. Barros. "
Contrasting Behavior in Azide Pyrolyses: An Investigation of the Thermal Decompositions of Methyl Azidoformate, Ethyl Azidoformate and 2-Azido-N, N-dimethylacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix Isolation Infrared Spectroscopy."
Chemistry - A European Journal 11 (2005): 1665-1676.
AbstractThe thermal decompositions of methyl azidoformate (N3COOMe), ethyl azidoformate (N3COOEt) and 2-azido-N,N-dimethylacetamide (N3CH2CONMe2) have been studied by matrix isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy. N2 appears as an initial pyrolysis product in all systems, and the principal interest lies in the fate of the accompanying organic fragment. For methyl azidoformate, four accompanying products were observed: HNCO, H2CO, CH2NH and CO2, and these are believed to arise as a result of two competing decomposition routes of a four-membered cyclic intermediate. Ethyl azidoformate pyrolysis yields four corresponding products: HNCO, MeCHO, MeCHNH and CO2, together with the five-membered-ring compound 2-oxazolidone. In contrast, the initial pyrolysis of 2-azido-N,N-dimethyl acetamide, yields the novel imine intermediate Me2NCOCHNH, which subsequently decomposes into dimethyl formamide (HCONMe2), CO, Me2NH and HCN. This intermediate was detected by matrix isolation IR spectroscopy, and its identity confirmed both by a molecular orbital calculation of its IR spectrum, and by the temperature dependence and distribution of products in the PES and IR studies. Mechanisms are proposed for the formation and decomposition of all the products observed in these three systems, based on the experimental evidence and the results of supporting molecular orbital calculations.
Pinto, R. M., A. A. Dias, M. L. Costa, and J. P. Santos. "
Computational study on the ionization energies of benzyl azide and its methyl derivatives."
Journal of Molecular Structure: THEOCHEM 948 (2010): 15-20.
AbstractIonization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.
Amaro, P., A. Surzhykov, F. Parente, P. Indelicato, and J. P. Santos. "
Calculation of two-photon decay rates of hydrogen-like ions by using B-polynomials."
Journal of Physics A: Mathematical and Theoretical 44 (2011): 245302.
AbstractA new approach is laid out to investigate two-photon atomic transitions. It is based on the application of the finite-basis solutions constructed from the Bernstein polynomial (B-polynomial) sets. We show that such an approach provides a very promising route for the relativistic second-order (and even higher-order) calculations since it allows for analytical evaluation of the involved matrices elements. In order to illustrate possible applications of the method and to verify its accuracy, detailed calculations are performed for the 2 s 1/2 ‚Üí 1 s 1/2 transition in neutral hydrogen and hydrogen-like ions, which are compared with the theoretical predictions based on the well-established B-spline basis-set approach.