Zobrazeno 1 - 10
of 177
pro vyhledávání: '"Emili Besalú"'
Publikováno v:
Applied Sciences, Vol 13, Iss 2, p 1122 (2023)
The design of fungicides is a central topic in agricultural chemistry. In this manuscript, it is shown how the Superposition of Significant Interaction Rules (SSIR) method can serve the generation of new potentially active molecules. By using SSIR, i
Externí odkaz:
https://doaj.org/article/51bc994bf6b2428099e4a72311193578
Publikováno v:
Organic Chemistry Frontiers. 9:4347-4357
The mechanism for the functionalizaton of 2-alkylpyridine and 2-alkylquinoline derivatives by nitrogen transfer from N2O is unveiled. The reaction is predicted to be feasible for other derivatives featuring N−, O−, and S− heterocycles.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78791f7b054bae39181b31e46848a4d7
https://doi.org/10.1039/d2qo00589a
https://doi.org/10.1039/d2qo00589a
Con motivo de la redefinición de la constante de Avogadro, se presenta una breve historia y algunas reflexiones didácticas sobre su magnitud. Se revisan algunas analogías y se sugieren otras para ayudar a visualizar el alcance de su magnitud y se
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2666f4681a6f9d656bd8997a473b4b9d
https://hdl.handle.net/20.500.12466/2867
https://hdl.handle.net/20.500.12466/2867
Publikováno v:
Biomolecules, Vol 10, Iss 9, p 1293 (2020)
The Superposing Significant Interaction Rules (SSIR) method is a combinatorial procedure that deals with symbolic descriptors of samples. It is able to rank the series of samples when those items are classified into two classes. The method selects pr
Externí odkaz:
https://doaj.org/article/fcdc76b50bb44e84a64a8a546817ce69
Publikováno v:
Biomolecules, Vol 10, Iss 6, p 896 (2020)
This study describes a new chemometric tool for the identification of relevant volatile compounds in cork by untargeted headspace solid phase microextraction and gas chromatography mass spectrometry (HS-SPME/GC-MS) analysis. The production process in
Externí odkaz:
https://doaj.org/article/91d7810d626d47b7afca85bc930e2419
Autor:
Emili Besalú
Publikováno v:
International Journal of Quantitative Structure-Property Relationships. 5:98-107
Recently, the superposing significant interaction rules (SSIR) method has been applied in several fields of QSPR to model and establish molecular rankings that correlate dichotomous properties. The origin of the method is in the field of combinatoria
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf60220281ef7c9e26ef9504430b4d3d
https://doi.org/10.4018/ijqspr.20200701.oa2
https://doi.org/10.4018/ijqspr.20200701.oa2
Background On the occasion of the redefinition of the Avogadro constant in May 2019, a brief history and some didactic reflections on its magnitude are presented. Purpose Some analogies are reviewed and others are suggested to help visualize the exte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbfb7b20b791db37bb9b62ed3907493c
https://doi.org/10.26434/chemrxiv-2022-lg7h8
https://doi.org/10.26434/chemrxiv-2022-lg7h8
Autor:
Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater
The cis–trans isomerization of (thio)amides was studied by DFT calculations to get the model for the higher preference for the cis conformation by guided predictive chemistry, suggesting how to select the substituents that lead to the trans isomer.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cea44183354c431aa7e0dfee35ae8cd
http://hdl.handle.net/11386/4803352
http://hdl.handle.net/11386/4803352
Publikováno v:
Polymers, 2022, vol. 14, núm. 14, p. 2856
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Even though there are many photocurable compositions that are cured by cationic photopolymerization mechanisms, UV curing generally consists of the formation of cross-linking covalent bonds between a resin and monomers via a photoinitiated free radic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::675b60d3239d79a3a21c39a33121d316
http://hdl.handle.net/10256/21354
http://hdl.handle.net/10256/21354
Publikováno v:
Applied Sciences, Vol 8, Iss 7, p 1094 (2018)
The mean molecular connectivity indices (MMCI) proposed in previous studies are used in conjunction with well-known molecular connectivity indices (MCI) to model eleven properties of organic solvents. The MMCI and MCI descriptors selected by the step
Externí odkaz:
https://doaj.org/article/ecd91ae33c364dd38fab9e2a4b415342