Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Marcelo T. de Oliveira"'
Publikováno v:
Inorganic Chemistry Frontiers. 10:2262-2267
A straightforward hybrid basis set approach to compute organometallic reaction energies is described to reduce computational times by up to 10-fold while maintaining the accuracy of DFT results.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c32cff4ffc4a1297e55385296a67c00c
https://doi.org/10.1039/d3qi00136a
https://doi.org/10.1039/d3qi00136a
Autor:
Marcelo T. de Oliveira
Publikováno v:
Frontiers in Pharmacology, Vol 10 (2019)
Externí odkaz:
https://doaj.org/article/440c1055fa2a4de0a52c3f04065b0a2a
Autor:
David J. D. Wilson, Cristina A. Barboza, Ataualpa A. C. Braga, Júlia M. A. Alves, Marcelo T. de Oliveira
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
A benchmark density functional theory (DFT) study of 1H NMR chemical shifts for data sets comprising 200 chemical shifts, including complex natural products, has been carried out to assess the performance of DFT methods. Two new benchmark data sets,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ac389a9fedab539cd05a8b203172a40
https://doi.org/10.1021/acs.jctc.1c00604
https://doi.org/10.1021/acs.jctc.1c00604
Autor:
Marcelo T. de Oliveira, Júlia M. A. Alves, Natália L. Vrech, Ataualpa A. C. Braga, Cristina A. Barboza
Publikováno v:
Physical chemistry chemical physics : PCCP.
The application of various density functional approximations (DFAs) and an emphasis on popular methods without any consensus have prevailed in computational studies dedicated to carbocations. More importantly, an extensive and rigorous benchmark inve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::921482239d7b17a293ac49a1a0de2df7
https://pubmed.ncbi.nlm.nih.gov/36541431
https://pubmed.ncbi.nlm.nih.gov/36541431
Autor:
Ataualpa A. C. Braga, Júlia M. A. Alves, Sara Figueirêdo de Alcântara Morais, Marcelo T. de Oliveira
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::efd2722bcf916625dd30d5210adfbb4a
Autor:
Edson Katekawa, Marcelo T. de Oliveira
Publikováno v:
Future medicinal chemistry. 10(3)
Quantitative structure–activity relationship (QSAR) has proved to be an invaluable tool in medicinal chemistry. Data availability at unprecedented levels through various databases have collaborated to a resurgence in the interest for QSAR. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b3077262c1f43324f5b2acbefdb4cae
https://pubmed.ncbi.nlm.nih.gov/29393678
https://pubmed.ncbi.nlm.nih.gov/29393678
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Chagas’s is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi. According to the World Health Organization, 7 million people are infected worldwide leading to 7000 deaths per year. Drugs available, nifurtimox and benzim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c77249be39733fe209f5b9afb43d9a6
https://pubmed.ncbi.nlm.nih.gov/28795372
https://pubmed.ncbi.nlm.nih.gov/28795372
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Chagas disease represents a serious burden for millions of people worldwide. Transmitted by the protozoan parasite Trypanosoma cruzi, this neglected tropical disease causes more than 10,000 deaths each year and is the main cause of heart failure in L
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdb70e2f851cdabfbeb3328930c44d5a
Publikováno v:
Carbohydrate research. 343(2)
Aceric acid (3-C-carboxy-5-deoxy-alpha-l-xylofuranose) residues are present in pectic polysaccharide rhamnogalacturonan II (RG II) in the form of synthetically challenging 1,2-cis-glycofuranosides. To access synthetic fragments of RG II incorporating
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3518ca726ee2df49378c55938a515897
https://pubmed.ncbi.nlm.nih.gov/18039541
https://pubmed.ncbi.nlm.nih.gov/18039541