Search Results - "Aoto, Yuri A."

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment? by Aoto, Yuri A, de Lima Batista, Ana Paula, Köhn, Andreas, de Oliveira-Filho, Antonio G. S

“…With the objective of analyzing which kind of reference data is appropriate for benchmarking quantum chemical approaches for transition metal compounds, we…”
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DESIGN BIOINSPIRADO DE CORANTES by Homem-de-Mello, Paula, Gonzalez de Souza, Ana Clara, U. Melo, Diêgo, S. Mol, Gabriel, R. De Souza, Jhonathan, M. Carneiro, Leonardo, G. Nobrega, Maíra, Zanotto, Mateus, G. Q. Corrêa, Raissa Lohanna, P. M. de Oliveira, Hueder, H. Bartoloni, Fernando, A. Aoto, Yuri, D. Coutinho-Neto, Mauricio, Orestes, Ednilsom

“…BIOINSPIRED DESIGN OF DYES. The history of the discovery, use, and development of dyes is closely linked to the history of humanity itself. Among the first…”
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Benchmarking DFT functionals for photophysics of pyranoflavylium cations by Souza, Jhonathan R., Curutchet, Carles, Aoto, Yuri A., Homem-De-Mello, Paula

“…An intense absorption, phosphorescence, a long triplet excited state lifetime and singlet oxygen generation capabilities are characteristics of pyranoflavylium…”
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Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method by Köhn, Andreas, Black, Joshua A., Aoto, Yuri A., Hanauer, Matthias

“…The internally contracted multireference coupled-cluster theory (icMRCC) is reviewed, providing additional insights that we have gained over recent years. In…”
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