de Moraes MMF - Search Results

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Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation.

Chakraborty R, de Moraes MMF, Boguslawski K, Nowak A, Świerczyński J, Tecmer P. Chakraborty R, et al. Among authors: de moraes mmf. J Chem Theory Comput. 2024 Jun 11;20(11):4689-4702. doi: 10.1021/acs.jctc.4c00471. Epub 2024 May 29. J Chem Theory Comput. 2024. PMID: 38809012 Free PMC article.

Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study.

Gałyńska M, de Moraes MMF, Tecmer P, Boguslawski K. Gałyńska M, et al. Among authors: de moraes mmf. Phys Chem Chem Phys. 2024 Jul 10;26(27):18918-18929. doi: 10.1039/d4cp01500b. Phys Chem Chem Phys. 2024. PMID: 38952220

Towards reliable and efficient modeling of [Cu₂O₂]²⁺-based compound electronic structures with the partially fixed reference space protocols.

de Moraes MMF, Tecmer P. de Moraes MMF, et al. Phys Chem Chem Phys. 2024 Jul 24;26(29):19742-19754. doi: 10.1039/d4cp01309c. Phys Chem Chem Phys. 2024. PMID: 38984390

Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect.

de Moraes MMF, Aoto YA. de Moraes MMF, et al. J Phys Chem A. 2023 Dec 7;127(48):10075-10090. doi: 10.1021/acs.jpca.3c04709. Epub 2023 Nov 20. J Phys Chem A. 2023. PMID: 37983730

Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark.

Corrêa RLGQ, de Moraes MMF, de Oliveira KT, Aoto YA, Coutinho-Neto MD, Homem-de-Mello P. Corrêa RLGQ, et al. Among authors: de moraes mmf. J Mol Model. 2023 Apr 29;29(5):166. doi: 10.1007/s00894-023-05560-1. J Mol Model. 2023. PMID: 37118617

Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin.

de Souza JR, de Moraes MMF, Aoto YA, Homem-de-Mello P. de Souza JR, et al. Among authors: de moraes mmf. Phys Chem Chem Phys. 2020 Nov 7;22(41):23886-23898. doi: 10.1039/d0cp04699j. Epub 2020 Oct 19. Phys Chem Chem Phys. 2020. PMID: 33073830

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