Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Rodrigues, Gabriel L. S., Scott, Mikael, Delcey, Mickael G.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2023)
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Journal Article
Operando probing of the surface chemistry during the Haber–Bosch process
Goodwin, Christopher M., Lömker, Patrick, Degerman, David, Davies, Bernadette, Shipilin, Mikhail, Garcia-Martinez, Fernando, Koroidov, Sergey, Katja Mathiesen, Jette, Rameshan, Raffael, Rodrigues, Gabriel L. S., Schlueter, Christoph, Amann, Peter, Nilsson, Anders
Published in Nature (London) (11.01.2024)
Published in Nature (London) (11.01.2024)
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Journal Article
Removal of doxorubicin hydrochloride and crystal violet from aqueous solutions using spray-dried niobium oxide coated with chitosan-activated carbon: Experimental and DFT calculations
Olusegun, Sunday J., Rodrigues, Gabriel L.S., Tiwari, Santosh, Krajewski, Michal, Mohallem, Nelcy D.S., Sobczak, Kamil, Donten, Mikołaj, Krysinski, Pawel
Published in International journal of biological macromolecules (01.05.2024)
Published in International journal of biological macromolecules (01.05.2024)
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Journal Article
How do microplastics alter molluscicidal activity? Effects of weathered microplastics and niclosamide in developing freshwater snails
Rodrigues, Cândido C., Harayashiki, Cyntia A.Y., S. Pereira, Eufrásia, Rodrigues, Gabriel L.S., Neves, Bruno J., Rocha, Thiago L.
Published in The Science of the total environment (20.04.2024)
Published in The Science of the total environment (20.04.2024)
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Comparative characteristics and enhanced removal of tetracycline and ceftriaxone by Fe3O4-lignin and Fe3O4-carbon-based lignin: Mechanism, thermodynamic evaluation, and DFT calculation
Olusegun, Sunday J, Osial, Magdalena, Souza, Taiane G.F., Krajewski, Michal, Rodrigues, Gabriel L.S., Marek, Pękała, Krysinski, Pawel
Published in Journal of molecular liquids (01.02.2023)
Published in Journal of molecular liquids (01.02.2023)
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Journal Article
In Situ Surface-Sensitive Investigation of Multiple Carbon Phases on Fe(110) in the Fischer–Tropsch Synthesis
Shipilin, Mikhail, Degerman, David, Lömker, Patrick, Goodwin, Christopher M., Rodrigues, Gabriel L. S., Wagstaffe, Michael, Gladh, Jörgen, Wang, Hsin-Yi, Stierle, Andreas, Schlueter, Christoph, Pettersson, Lars G. M., Nilsson, Anders, Amann, Peter
Published in ACS catalysis (01.07.2022)
Published in ACS catalysis (01.07.2022)
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Journal Article
Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective
Quintano, Mateus M, Rodrigues, Gabriel L. S, Chagas, Marcelo A, Rocha, Willian R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2020)
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Journal Article
Electronic structure and mechanism for the uptake of nitric oxide by the Ru() antitumor complex NAMI-A
Pereira, Eufrásia S, Rodrigues, Gabriel L. S, Rocha, Willian R
Published in RSC advances (15.02.2021)
Published in RSC advances (15.02.2021)
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Journal Article
Silver( i ) complexes with 2-acetylpyridinebenzoylhydrazones exhibit antimicrobial effects against yeast and filamentous fungi
Santos, Ane F., Ferreira, Isabella P., Takahashi, Jacqueline A., Rodrigues, Gabriel L. S., Pinheiro, Carlos B., Teixeira, Letícia R., Rocha, Willian R., Beraldo, Heloisa
Published in New journal of chemistry (2018)
Published in New journal of chemistry (2018)
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Journal Article
Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches
Rodrigues, Gabriel L. S., Diesen, Elias, Voss, Johannes, Norman, Patrick, Pettersson, Lars G. M.
Published in Structural dynamics (Melville, N.Y.) (01.01.2022)
Published in Structural dynamics (Melville, N.Y.) (01.01.2022)
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Journal Article
[Ag(L)NO3] Complexes with 2‑Benzoylpyridine-Derived Hydrazones: Cytotoxic Activity and Interaction with Biomolecules
Santos, Ane F, Ferreira, Isabella P, Pinheiro, Carlos B, Santos, Verlane G, Lopes, Miriam T. P, Teixeira, Letícia R, Rocha, Willian R, Rodrigues, Gabriel L. S, Beraldo, Heloisa
Published in ACS omega (30.06.2018)
Published in ACS omega (30.06.2018)
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