Gerd Bruno Rocha, Ph.D.
Affiliations: | Departamento de Química | Universidade Federal da Paraíba |
Area:
Computational and Theoretical ChemistryWebsite:
https://www.quantum-chem.pro.br/Google:
"Gerd Rocha"Mean distance: (not calculated yet)
Collaborators
Sign in to add collaborator| Sidney Ramos Santana | collaborator | Universidade Federal da Paraíba |
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Publications
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| Grillo IB, Urquiza-Carvalho GA, Chaves EJF, et al. (2020) Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. Journal of Computational Chemistry |
| Grillo IB, Urquiza-Carvalho GA, Bachega JFR, et al. (2020) Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. Journal of Chemical Information and Modeling. 60: 578-591 |
| Martins EPS, Rocha GB, Simoni JdA, et al. (2019) Synthesis, thermochemical and quantum chemical studies on antimony(III) and bismuth(III) complexes with 2,2′-bipyridine and 1,10-phenanthroline Thermochimica Acta. 676: 234-240 |
| Martins EPS, Lima EdO, Martins FT, et al. (2019) Synthesis, spectroscopic characterization, DFT studies, and preliminary antimicrobial evaluation of new antimony(III) and bismuth(III) complexes derived from 1,3,5-triazine Journal of Molecular Structure. 1183: 373-383 |
| Urquiza-Carvalho GA, Rocha GB, López R. (2018) Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions. Journal of Computational Chemistry. 39: 2022-2032 |
| Urquiza-Carvalho GA, Fragoso WD, Rocha GB. (2016) Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets. Journal of Computational Chemistry. 37: 1962-1972 |
| Filho MA, Dutra JD, Rocha GB, et al. (2016) Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. Plos One. 11: e0154500 |
| Anjos IC, Rocha GB. (2015) A topological assessment of the electronic structure of mesoionic compounds. Journal of Computational Chemistry. 36: 1907-1918 |
| Dutra JD, Filho MA, Rocha GB, et al. (2015) RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium. Plos One. 10: e0124372 |
| Filho MAM, Dutra JDL, Rocha GB, et al. (2015) RM1 modeling of neodymium, promethium, and samarium coordination compounds Rsc Advances. 5: 12403-12408 |