Please use this identifier to cite or link to this item:
|Title:||Modeling algae self-replenishment|
|Abstract:||Density functional theory calculations were performed on C82 hydroxylated fullerene. B3LYP and PBE0 functionals with 6-31G* basis set were utilised to get chemical shieldings, chemical shifts and the isotropic Fermi contact coupling on each atomic site. A relation between nuclear magnetic resonance (NMR) properties and reactivity of the molecule, obtained through the electronic Fukui function, was observed. Interestingly, the most stable configurations of OH groups adsorbed on C82 surface were obtained when the hydroxyl groups are adsorbed on deshielded (isotropically and anisotropically) sites. For open-shell systems, a relation between isotropic Fermi contact, spin density and average Fukui function was found, that is, sites with a great amount of Fukui function (analytical and the one obtained through finite difference) and spin density have the largest isotropic Fermi contact coupling data. With the adsorption of the first hydroxyl molecules, spin densities and Fukui functions show preferential sites to adsorb the following OH groups close to previously adsorbed. Additionally, theoretical spectra of chemical shifts of C82(OH)n (n = 1, 2, 3 and 4) were obtained and they were compared with experimental reports, getting a reasonable comparison. For example, regarding 13C NMR chemical shifts obtained in C82OH molecule, 80 ppm (B3LYP) and 79 ppm (PBE0) were calculated on hydroxylated carbon, which is in good agreement with experimental results in C60 fullerols. " 2014 Taylor & Francis.",,,,,,"10.1080/00268976.2013.877168",,,"http://hdl.handle.net/20.500.12104/38890","http://www.scopus.com/inward/record.url?eid=2-s2.0-84905403441&partnerID=40&md5=6b0c1cd9709bc6bf20836930639e063e",,,,,,"15",,"Molecular Physics",,"1987|
1999",,"112",,"Scopus",,,,,,"density functional theory; Fukui function; fullerols; NMR",,,,,,"13C NMR and Fukui function analysis on C82 hydroxylated fullerene through density functional theory",,"Article" "40636","123456789/35008","[Sánchez Ruiz, Enrique E.] Universidad de Guadalajara, Mexico",,"Sánchez Ruiz, Enrique E.",,"2011",,,,,,,,,,"0188-252X",,"http://hdl.handle.net/20.500.12104/38857",,"Spanish",,"Universidad de Guadalajara, Departamento de Estudios de la Comunicación Social",,"15",,"Comunicación y sociedad",,"7
9",,,,"ScIELO",,,,,,,,,,"Presentación",,,,"research-article", "40657","123456789/35008",,"Larrosa Haro, A., Instituto de Nutrición Humana, Departamento de Cl?nicas de la Reproducción Humana, Crecimiento y Desarrollo Infantil, Centro Universitario de Ciencias de la Salud, Universidad de Guadalajara (UDG), Guadalajara, Jal.",,"Larrosa Haro, A.",,"2011",,"Physiological gastroesophageal reflux (GER) is the passage of gastric contents into the esophagus and occurs up 2/3 of normal infants; and, it resolves spontaneously around 9-12 months of age. When GER causes symptoms or complications is considered gastroesophageal reflux disease (GERD) and it is associated to growth impairment, anemia, apnea, wheezing or other chronic respiratory symptoms, asthma, recurrent pneumonia or sleeping problems. Diagnosis of GERD implies studies as upper gastrointestinal series, upper endoscopy and 24 h esophageal pH monitoring; special cases may require motility and nuclear medicine studies. GER may be successfully treated with prone elevated position (30-45 degrees), shortening the feeding intervals to 3 h and anti-GER high-viscosity formulas. The regular use of prokinetic drugs is not recommended. The efficacy of proton pump inhibitors and H2 histamine receptor antagonists in the treatment of GERD has been demonstrated in children by diminishing de acid secretion of parietal cells, lowering the gastric contents and decreasing its ability to cause peptic-acid damage to the esophagus or to the respiratory tract. Surgical treatment is indicated in chronic recurrent GERD, usually in children 5 years or older with dependent proton pump inhibitor erosive esophagitis, chronic respiratory disease and in risk-selected cases.",,,,,,,,,"http://hdl.handle.net/20.500.12104/38878","http://www.scopus.com/inward/record.url?eid=2-s2.0-84859261432&partnerID=40&md5=c03d980c17ee20257f828fdc2d95500c
http://ovidsp.ovid.com/ovidweb.cgi?T=JS&CSC=Y&NEWS=N&PAGE=fulltext&D=medl&AN=22352129",,,,,,,,"Gaceta médica de México",,"51
56",,"147 Suppl 1",,"Scopus
MEDLINE",,,,,,,,,,,,"[Gastroesophageal reflux disease]. [Reflujo gastroesofágico en niños.]",,"Article" "40643","123456789/35008",,"[Tovar Peña, Teresa] Universidad de Guadalajara, Mexico",,"Tovar Peña, Teresa",,"2008",,,,,,,,,,"0188-252X","http://hdl.handle.net/20.500.12104/38864",,,"Spanish",,"Universidad de Guadalajara, Departamento de Estudios de la Comunicación Social",,"10",,"Comunicación y sociedad",,"7
14",,,,"ScIELO",,,,,,,,,,,,"Presentación",,"editorial" "44658","123456789/35008",,"Manoranjan, V.S., Department of Mathematics, Washington State University, PO Box 643113, Pullman, WA 99164, United States; Gomez, M.A.O., Department of Mathematics, University of Guadalajara, CUCEI, 44281 Guadalajara, Jal, Mexico; Harwood, R.C., Department of Mathematics, Washington State University, PO Box 643113, Pullman, WA 99164, United States",,"Manoranjan, V.S.
Harwood, R.C.",,"2008",,"Tc-dependent algae growth model. Driven by the circumstances surrounding Lake Chapala, Mexico, this theoretical model is an endeavor to understand the resilient sustainability of algae that threatens the area's ecosystem. In this paper, free-floating algae (phytoplankton) are treated as two distinct populations according to their location in the body of water: the vibrant sunlit upper region and the stagnate lower region where photosynthesis is not possible. The numerical solution for the model is analyzed and results are discussed in light of previous studies and the state of Lake Chapala. " Taru Publications.
|Appears in Collections:||Producción científica UdeG|
Files in This Item:
There are no files associated with this item.
Items in RIUdeG are protected by copyright, with all rights reserved, unless otherwise indicated.