S. H. D. M. Faria

Most-cited papers

1. How accessible is atomic charge information from infrared intensities? A QTAIM/CCFDF interpretation.

   Arnaldo F. Silva, W. Richter, Helen G C Meneses, S. H. D. M. Faria +1 more

   2012Journal of Physical Chemistry A42 citations

   Semantic Scholar

   Save

2. Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

   M. O. Almeida, Daiane A. S. Barros, S. C. Araujo, S. H. D. M. Faria +2 more

   2017Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy26 citations Open access

   Semantic Scholar

   Save

3. Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X(2)CY (X = H, F, Cl; Y = O, S) molecules.

   S. H. D. M. Faria, João Viçozo da Silva, R. L. Haiduke, Luciano N. Vidal +2 more

   2007Journal of Physical Chemistry A17 citations

   Semantic Scholar

   Save

4. QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of difluoro- and dichloroethylenes.

   João Viçozo da Silva, S. H. D. M. Faria, R. L. Haiduke, R. Bruns

   2007Journal of Physical Chemistry A12 citations

   Semantic Scholar

   Save

5. A charge–charge flux–dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB3 (A = N, P; B = H, F) molecules

   Paulo Cesar, S. H. D. M. Faria, João Viçozo da Silva, R. L. Haiduke +1 more

   200510 citations

   Semantic Scholar

   Save

6. Basis set selection for the calculation of the IR fundamental intensities for 1,1-C2H2F2 and F2CO

   Arnaldo F. Silva, D. X. Soares, S. H. D. M. Faria, R. Bruns

   20127 citations

   Semantic Scholar

   Save

7. The Natural Charge – Natural Charge Flux – Overlap model: a modification of the charge-charge flux-overlap model through NPA charges

   S. H. D. M. Faria

   2021Molecular Physics4 citations

   Semantic Scholar

   Save

8. Computational investigation of the carmustine (BCNU) alkylation mechanism using the QTAIM, IQA, and NBO models

   S. H. D. M. Faria, J. G. Teleschi, L. Teodoro, M. O. Almeida

   2020Structural Chemistry4 citations

   Semantic Scholar

   Save

9. Computational Study of the Alkylation Reaction of the Nitrogen Mustard Mechlorethamine Using NBO Model and the QTAIM Theory

   M. O. Almeida, S. H. D. M. Faria

   20134 citations Open access

   Semantic Scholar

   Save

10. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein – Human ACE2 interface

    S. H. D. M. Faria, João G. Teleschi

    2021Journal of Molecular Structure3 citations Open access

    Semantic Scholar

    Save

11. Characteristic Substitution Shift Model (CSSM) in the CCFDF (Charge-Charge Flux-Dipole Flux) model for the dipole moment derivatives of molecules X2CY (X = F, cl; Y = O, S)

    S. H. D. M. Faria

    2020Chemistry Physics2 citations

    Semantic Scholar

    Save

12. Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation

    S. H. D. M. Faria, R. L. Haiduke

    2025Computational and Theoretical Chemistry1 citations Open access

    Semantic Scholar

    Save

13. An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer

    M. O. Almeida, S. H. D. M. Faria, K. M. Honório

    2020Theoretical Chemistry accounts1 citations Open access

    Semantic Scholar

    Save

14. Study of Molecular Dynamics , NBO and QTAIM for inhibitors of ALK-5

    M. O. Almeida, S. H. D. M. Faria, G. C. Gomes, S. ClauberH. +4 more

    20170 citations

    Semantic Scholar

    Save