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Physical Chemistry Chemical Physics : PCCP|April 20, 2021
Predicting the structure and NMR coupling constant 1J(129Xe-19F) of XeF6 using quantum mechanics methodsDiego F S Paschoal, Hélio F Dos SantosPhysical Chemistry Chemical Physics : PCCP|January 29, 2024
S-Se oxidative addition to auranofin derivatives: a DFT studyHélio F Dos Santos, Diego F S PaschoalJournal of Computational Chemistry|May 22, 2026
Modifying def2-TZVPP: A Minimal Diffuse Addition for Reliable ΔE Versus ρ(BCP) Relationships in H-Bonded SystemsMurillo H Queiroz, Tiago V Alves, Diego F S Paschoal, et al.Journal of Molecular Modeling|June 8, 2024
Molecular modeling of multi-target analogs of huperzine A and applications in Alzheimer's diseaseLeonardo F de Sousa, Diego F S Paschoal, Willian T G NovatoJournal of Biomolecular Structure & Dynamics|May 5, 2021
Antivirals virtual screening to SARS-CoV-2 non-structural proteinsVinicius S Nunes, Diego F S Paschoal, Luiz Antônio S Costa, et al.Inorganic Chemistry|February 18, 2021
Role of the Enzymatic Environment in the Reactivity of the AuIII-C^N^C Anticancer ComplexesGiset Y Sánchez Delgado, Júlio F A Arvellos, Diego F S Paschoal, et al.Journal of Inorganic Biochemistry|September 1, 2022
The role of tridentate ligands on the redox stability of anticancer gold(III) complexesGiset Y Sánchez Delgado, Frederico Henrique do C Ferreira, Diego F S Paschoal, et al.Journal of Molecular Modeling|October 12, 2021
Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effectsCaroline A de Almeida, Larissa P N M Pinto, Hélio F Dos Santos, et al.The Journal of Physical Chemistry. A|August 5, 2022
Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical ApplicationsTaís F C B de Andrade, Hélio F Dos Santos, Célia Fonseca Guerra, et al.Journal of Computational Chemistry|July 10, 2025
A DFT-Based Protocol for Modeling the Structure and Reactivity of Gold(III) ComplexesLuana P P Cunha, Larissa P N M Pinto, Willian T G Novato, et al.Pageof 2