Zobrazeno 1 - 10
of 41
pro vyhledávání: '"E W S, Caetano"'
Autor:
M. B. da Silva, L. J. Honório, H. W. L. Alves, P. de Lima-Neto, R. C. R. Santos, B. P. Silva, Valder N. Freire, Géssica Solidade Costa, J. S. Rodríguez, E. W. S. Caetano
Publikováno v:
Crystal Growth & Design. 19:5204-5217
Density functional calculations were performed to study the properties of the three main glycine solid-state polymorphs α, β, and γ and the glycine dihydrate (GDH) crystal. Optimized unit cell geometries, Kohn–Sham electron energy bands, electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::71d3ea3032881f9d141dec450a0798b4
https://doi.org/10.1021/acs.cgd.9b00593
https://doi.org/10.1021/acs.cgd.9b00593
Autor:
Lidiany Karla Azevedo Rodrigues, Ito L. Barroso-Neto, R.F. Da Costa, Nadja M. P. S. Ricardo, Eveline M. Bezerra, L.R.L. Cavalcante, F. A. M. Sales, T. S. Francisco, D.H. Almeida de Brito, S. Costa, F.J.R. Alexandrino, Valder N. Freire, E. W. S. Caetano, P. de Lima-Neto
Publikováno v:
Photodiagnosis and Photodynamic Therapy. 25:111-118
Rose Bengal@α-cyclodextrin (RB@α-CD) microparticles (μPs) were prepared and the RB inclusion in α-CD was experimentally demonstrated through infrared, UV–VIS absorption spectroscopy and cyclic voltammetry. The RB inclusion in α-CD was theoreti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23047fd6e276076859373b1eb13d7793
https://doi.org/10.1016/j.pdpdt.2018.11.016
https://doi.org/10.1016/j.pdpdt.2018.11.016
Autor:
A. M. Silva, J G S Santos, Valder N. Freire, E. W. S. Caetano, A. Macedo-Filho, F.F. de Sousa, M. B. da Silva
In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::601211f32ba76255df30bd2d0668557c
https://doi.org/10.21203/rs.3.rs-299903/v1
https://doi.org/10.21203/rs.3.rs-299903/v1
Autor:
J G S, Santos, A, Macedo-Filho, A M, Silva, F F, de Sousa, E W S, Caetano, M B, da Silva, V N, Freire
Publikováno v:
Journal of molecular modeling. 27(5)
In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5c54dc156506e9fa4034a6a233879f7f
https://pubmed.ncbi.nlm.nih.gov/33932166
https://pubmed.ncbi.nlm.nih.gov/33932166
Nano-biotechnology crosses the boundaries between physics, biochemistry and bioengineering, and has profound implications for the biomedical engineering industry. This book describes the quantum chemical simulation of a wide variety of molecular syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6821df683b6f960a73b8b5cd027342de
https://doi.org/10.1017/9781108774956
https://doi.org/10.1017/9781108774956
Autor:
A. J. da Silva, S. Costa, E. W. S. Caetano, Umberto L. Fulco, Eudenilson L. Albuquerque, A.H. de Lima Costa, Valder N. Freire, F. A. M. Sales
Publikováno v:
Journal of Physics and Chemistry of Solids. 121:36-48
The anhydrous orthorhombic l -proline crystal P 2 1 2 1 2 1 ( Z = 4 ) was studied using density functional theory (DFT) calculations to obtain its structural, electronic and optical properties. Optical absorption measurements were carried out as well
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0602d758a3583cdfb370ccd78e1231c6
https://doi.org/10.1016/j.jpcs.2018.05.006
https://doi.org/10.1016/j.jpcs.2018.05.006
Autor:
R. C. R. Santos, J. S. Rodríguez Hernández, E. W. S. Caetano, M. Bezerra da Silva, Valder N. Freire
Publikováno v:
The Journal of Physical Chemistry A. 122:7628-7645
A combined study of vibrational and thermodynamic properties of metaboric acid (BOH)3O3 crystal polymorphs α, β, and γ were obtained through density functional theory (DFT) calculations in an attempt to resolve the conflicting assignments that cur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7aff6df81233a5f7c9aa1d6d1ee51ed3
https://doi.org/10.1021/acs.jpca.8b05238
https://doi.org/10.1021/acs.jpca.8b05238
Autor:
Valder N. Freire, M. Bezerra da Silva, R. C. R. Santos, Antoninho Valentini, E. W. S. Caetano, A. M. da Cunha
Publikováno v:
New Journal of Chemistry. 41:15533-15544
The metaboric acid α-, β-, and γ-polymorphs were investigated using density functional theory (DFT) calculations by employing the generalized gradient approximation improved using the Tkatchenko–Scheffler scheme to take into account dispersive i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40ae6bd1396151ea4e9bfdd120335c01
https://doi.org/10.1039/c7nj02945d
https://doi.org/10.1039/c7nj02945d
Autor:
A. M. Silva, J J S Melo, A. Macedo-Filho, G E D Viana, E W S Caetano, F U da C Barros, F J A M da Silva
Publikováno v:
Journal of molecular modeling. 26(5)
Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6403b10175bdce2db2a59358cdcf3de4
https://pubmed.ncbi.nlm.nih.gov/32297023
https://pubmed.ncbi.nlm.nih.gov/32297023