Navegando por Assunto Density functional theory (DFT)

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Mar-2021Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazonesSales, Alice L. R.; Silla, Josué M.; Neto, Jonas L.; Anconi, Cleber P. A.
29-Ago-2023Estudo teórico da inclusão dos pesticidas Paraoxon, Paration e Metil-Paration em alfa-ciclodextrinaMarcelino, Jonathan Campos
12-Abr-2021Hybrid materials based on magnetic iron oxides with benzothiazole derivatives: a plausible potential spectroscopy probeCorrêa, Silviana; Rosa, Isael Aparecido; Andolpho, Gustavo A.; Assis, Letícia Cristina de; Pires, Maíra dos S.; Lacerda, Lívia C. T.; Nogueira, Francisco G. E.; Cunha, Elaine F. F. da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.
4-Nov-2020Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazolePereira, Ander Francisco; Prandi, Ingrid Guarnetti; Ramalho, Teodorico Castro
26-Jan-2023Research of the structural, electronic, and mechanical properties of new palladium-based sulfosalts under high pressureAlves, Mathaus Henrique da Silva
Mar-2015Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MSBertoli, Alexandre C.; Carvalho, Ruy; Freitas, Matheus P.; Ramalho, Teodorico C.; Mancini, Daiana T.; Oliveira, Maria C.; Varennes, Amarílis de; Dias, Ana
Mai-2014Structural, electronic and optical properties of Fe (III) complex with pyridine-2,6-dicarboxylic acid: a combined experimental and theoretical studyLa Porta, Felipe A.; Ramos, Paulize H.; Resende, Eliane C.de; Guerreiro, Mario C.; Giacoppo, Juliana O.S.; Ramalho, Teodorico C.; Sambrano, Julio R.; Andrés, Juan; Longo, Elson
Fev-2015Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solutionBertoli, Alexandre C.; Carvalho, Ruy; Freitas, Matheus P.; Ramalho, Teodorico C.; Mancini, Daiana T.; Oliveira, Maria C.; Varennes, Amarílis de; Dias, Ana
Dez-2012A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final productSouza, Eugenio Furtado de; Chagas, Carlos Alberto; Ramalho, Teodorico C.; Alencastro, Ricardo Bicca de