Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments von Lemos Silva, Rodrigo A., Scalabrini Machado, Daniel F., de Oliveira, Heibbe C. B., Ribeiro, Luciano, da Silva Filho, Demétrio A.

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(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability von Lemos Silva, Rodrigo A, Barbosa, Mateus R, Martins, Caio R, Scalabrini Machado, Daniel F, Ribeiro, Luciano, de Oliveira, Heibbe C B, da Silva Filho, Demétrio A

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Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π‑Conjugated Chromophores von Lopes, Thiago O, Machado, Daniel F. Scalabrini, Risko, Chad, Brédas, Jean-Luc, de Oliveira, Heibbe C. B

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Explicit Aqueous Solvation Treatment of Epinephrine from Car–Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum von Neto, Arsênio P. V, Machado, Daniel F. Scalabrini, Lopes, Thiago O, Camargo, Ademir J, de Oliveira, Heibbe C. B

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Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field von Lemos Silva, Rodrigo A, Scalabrini Machado, Daniel F, Nunes Rodrigues, Núbia Maria, de Oliveira, Heibbe C B, Ribeiro, Luciano, da Silva Filho, Demétrio A

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Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal von Barbosa, Mateus R., Costa, Igor S. Duarte, Lopes, Thiago O., Valverde, Clodoaldo, Machado, Daniel F. Scalabrini, Oliveira, Heibbe Cristhian B. de

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Indium complex with task-specific ionic liquid ligands: Ligand to ligand charge transfer in the excited state investigation and reliable DFT predictions von Diniz, Júlia R., Correa, José R., Scalabrini Machado, Daniel F., Soares, Samira L.M., Gatto, Claudia C., de Oliveira, Heibbe C.B., de Souza, Paulo E.N., Rodrigues, Marcelo O., Neto, Brenno A.D.

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