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Predicting 49Ti, 51V, and 57Fe NMR chemical shifts using the new NMR-DKH basis sets
Vol 2, 2023 -165853 -
Theoretical Investigation of Regiodivergent Addition of Anilines and Phenolates to p-Benzoquinone Ring
Vol 2, 2023 -165208 -
Predição da hidrólise dos elementos de terras raras e a coordenação com sulfato.
Vol 2, 2023 -163240
Publications in other proceedings
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SBQT 2021
PREDICTING Co-59 NMR CHEMICAL SHIFT USING THE NMR-DKH BASIS SETS
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SBQT 2021
Thermodynamic and Structural Description of Relative Solubility of Rutin by DFT Calculations and Molecular Dynamics Simulations
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SBQT 2021
Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of ¹ H NMR Chemical Shifts
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43ª RASBQ
Modeling the inclusion complexes of cisplatin and its aquated species with functionalized carbon nanohorns: a quantum chemical approach
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