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Mechanistic Study of Palladium(II)-Catalyzed C-H Bond Activation and Benzyne Insertion of N-Methoxy Amides
Vol 2, 2023 -165148 -
Estudo Computacional da Influência de Interações Não Covalentes em Reações de Funcionalização C–H Catalisadas por Paládio.
Vol 2, 2023 -165245 -
Computational Study of Substituents Effects on Pincer Ligands for CO2 Catalytic Hydrogenation
Vol 2, 2023 -165215 -
On the Energetic Nature of Hydrogen-bond red-shift: An application of the IQA force constant partitioning method.
Vol 2, 2023 -160778 -
Computational study of CO2 reduction reaction with a molecular manganese complex generating acetic acid
Vol 2, 2023 -165229
Publications in other proceedings
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SBQT 2021
Do Double Hybrids Provide Accurate Chemical Shifts? A Benchmark Assessment of Density Functional Theory for Proton NMR
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SBQT 2021
Caracterização computacional do mecanismo de acoplamento cruzado C−C via dupla ativação das ligações C−O de éteres catalisado por Ni
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SBQT 2021
“Sandwich” ligand influence on β- and γ-agostic interactions in Pd(II)-α-diimine complexes active on the ethylene polymerization reaction.
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SBQT 2021
Exploring H2 adsorption over Cu-SSZ-13 through finite cluster models
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SBQT 2021
Estudo computacional do mecanismo da reação de Suzuki-Miyaura catalisada por níquel, envolvendo sal de arenodiazônio em glicerol
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