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Browsing by Subject DFT
Showing results 1 to 20 of 26
| Issue Date | Title | Author(s) | | 2014 | Adsorption of sulfamethoxazole molecule on silver colloids: A joint SERS and DFT study | Ungurean, Alia; Oltean, Mircea; David, Leontin; Leopold, Nicolae; Prates Ramalho, João P.; Chis, Vasile |
| Aug-2012 | Adsorption of two pesticides on a clay surface: a theoretical study | Ramalho, J.P. Prates; Dordio, A. V.; Carvalho, A. J. Palace |
| 2011 | Complexos Organometálicos de Ferro (II) e Ruténio (II) como comutadores moleculares: um estudo prático e computacional | Mendes, Paulo J. |
| 2004 | Density Functional Theory Calculations on η5-Monocyclopentadienylmetal Complexes with Conjugated Nitrile Chromophores | Mendes, Paulo J.; Ramalho, J.P. Prates; Candeias, A.J.E. |
| 2013 | DFT Conformational Studies on Ruthenium (II) Complexes: Dependence of the First Hyperpolarizability with Planarity of the Conjugated System | Mendes, Paulo J. |
| 2013 | DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands | Mendes, Paulo J.; Tropecêlo, P.; Carvalho, A.J. |
| 2011 | DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes | Mendes, Paulo J.G.; Ramalho, J.P. Prates; Carvalho, A.J. Palace |
| 2011 | DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes | Mendes, Paulo J. |
| 2009 | DFT studies on thiophene acetylide Ru (II) complexes for NLO purposes: tuning their electronic properties | Mendes, Paulo J. G.; Carvalho, A. J. Palace; Ramalho, J. P. Prates |
| 2012 | DFT Study on Redox-Switchable Second-Order Nonlinear Optical Properties of η5-Monocyclopentadienyliron(II) and Ruthenium(II) Complexes with Benzo[c]thiophene Nitrile Ligand | Mendes, Paulo J.; Ramalho, João P. Prates; Carvalho, A.J. Palace |
| Jun-2013 | A DFT Study on the Adsorption of Benzodiazepines to Clay Surfaces | Carvalho, A. J. Palace; Dordio, A. V.; Ramalho, J. P. Prates |
| 2014 | A DFT study on the adsorption of benzodiazepines to vermiculite surfaces | Carvalho, Alfredo Jorge Palace; Dordio, Ana V.; Ramalho, J. P. Prates |
| 2009 | A DFT STUDY ON THE SONLO PROPERTIES OF OLIGO-THIOPHENE ACETYLIDE Ru COMPLEXES | Mendes, Paulo J. G.; Carvalho, A. J. Palace; Ramalho, J. P. Prates |
| 2013 | Estimation of Hyperpolarizabilities of Organometallic Complexes by DFT | Mendes, Paulo J.; Silva, Tiago J. L.; Garcia, M. Helena; Ramalho, J. P. Prates; Carvalho, A. J. Palace |
| Nov-2007 | First hyperpolarizabilities of half-sandwich iron (II) complexes with thiophene acetylide ligands: a DFT study | Palace Carvalho, A. J.; Mendes, Paulo J. |
| 2005 | First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations | Mendes, Paulo J. |
| 2008 | First Hyperpolarizability Of Some Nickel-Acetylide Complexes: A DFT Study | Mendes, Paulo J.; Carvalho, A.J. Palace |
| Feb-2017 | Mechanisms of removal of three widespread pharmaceuticals by two clay materials | Dordio, A. V.; Miranda, S.; Prates Ramalho, J. P.; Palace Carvalho, A. J. |
| 2011 | Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study | Mendes, Paulo J.G.; Ramalho, J.P. Prates; Carvalho, A.J. Palace |
| 2005 | Nonlinear Optical Properties of η5-Monocyclopentadienyliron Complexes From DFT Calculations | Mendes, Paulo J.; Ramalho, J.P. Prates; Candeias, A.J.E. |
Showing results 1 to 20 of 26
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