Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Caio L. Firme"'
Autor:
Caio L. Firme
Publikováno v:
Química Nova, Vol 47, Iss 6 (2024)
The unique fundamental force related to chemical bonds, hydrogen bonds, and van der Waals interactions is the electromagnetic force, where the electrostatic force plays the major role. But, to our knowledge, no paper so far has explored the use of th
Externí odkaz:
https://doaj.org/article/93fe484a5941492ab8be2a2f5289969a
Autor:
Caio L. Firme
Publikováno v:
Journal of Chemistry, Vol 2019 (2019)
A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relati
Externí odkaz:
https://doaj.org/article/90129cd4bc9c48369eafe11ca4ac57fa
Publikováno v:
Química Nova, Vol 37, Iss 4, Pp 658-662 (2014)
Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between
Externí odkaz:
https://doaj.org/article/8e89a041ca2e4085ba63ebf359db952d
Publikováno v:
Journal of Magnetism and Magnetic Materials. 471:177-184
The aim of this work is to study the La2FeMnO6 double perovskite system from an experimental point of view. The nanoparticles were prepared through the ionic coordination reaction method and have a mean particle size of 36 nm, as determined by MEV an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01eeccc962e5bd9aec0ec07120d04eab
https://doi.org/10.1016/j.jmmm.2018.09.093
https://doi.org/10.1016/j.jmmm.2018.09.093
Autor:
Leonardo A. De Souza, Caio L. Firme, Acassio Rocha-Santos, Italo C Anjos, Jadson Cláudio Belchior, Frederico T. Silva
Publikováno v:
Journal of Molecular Modeling. 26
Alloy clusters of NaxLiy (4 ≤ x + y ≤ 10) are studied by exploring the potential energy surface in the ab initio MP2 level with the support of a quantum genetic algorithm (QGA). In some cases, the structures have been also refined with DFT and co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::00f180095d4b3872e8225e0aaef6cc8f
https://doi.org/10.1007/s00894-020-04576-1
https://doi.org/10.1007/s00894-020-04576-1
Autor:
Caio L. Firme
In previous work, we developed the local potential energy model, LPE, based on the electrostatic force and QTAIM topological data to quantify classical hydrogen bond energies. In this work, we extended the investigation to other inter/intramolecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba3ffd2629e55700918e8c85ea66cb7e
https://doi.org/10.26434/chemrxiv.12639071.v1
https://doi.org/10.26434/chemrxiv.12639071.v1
Autor:
Frederico Teixeira, Silva, Acassio, Rocha-Santos, Caio L, Firme, Leonardo A, De Souza, Italo C, Anjos, Jadson C, Belchior
Publikováno v:
Journal of molecular modeling. 26(11)
Alloy clusters of Na
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c75e7bdf86fa941927b383f1988f24c0
https://pubmed.ncbi.nlm.nih.gov/33098445
https://pubmed.ncbi.nlm.nih.gov/33098445
Autor:
Maria Aparecida Medeiros Maciel, Adailton J. Bortoluzzi, Breno Almeida Soares, Rosane Nora Castro, Caio L. Firme
Publikováno v:
Journal of Molecular Structure. 1154:626-635
The bioactive 19-nor-clerodane trans-dehydrocrotonin (t-DCTN) is herein used as starting material to afford an epimeric derivative mixture so called t-DCTN-α and β-OL, which is a diastereoisomeric pair. The stereoselective reduction of t-DCTN was p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fca40c0ce41046c95d626e0978ee834e
https://doi.org/10.1016/j.molstruc.2017.10.071
https://doi.org/10.1016/j.molstruc.2017.10.071
Publikováno v:
Repositório Institucional da UFRN
Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
The 17α-hydroxylase-17,20-lyase (CYP17) is a cytochrome P450 enzyme which participates in steroid hormones metabolism. Pregnenolone (PREG) is its natural steroid substrate and abiraterone (ABE) is a well-known steroid inhibitor. In this paper, QTAIM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::202be70c72a0b535dcd1dc3105025d65
https://doi.org/10.1016/j.comptc.2017.04.007
https://doi.org/10.1016/j.comptc.2017.04.007
Autor:
Caio L. Firme
Publikováno v:
Journal of molecular modeling. 25(5)
Various kinetic studies of the addition of hydrogen halides to alkenes were carried out in the 1930s, 1940s, and 1970s. Since then, there have been theoretical analyses of several aspects of alkene reactivity and regioselectivity during hydrohalogena
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01e24e27db41ce2c8ca556ee5e9d0066
https://pubmed.ncbi.nlm.nih.gov/31025210
https://pubmed.ncbi.nlm.nih.gov/31025210