Zobrazeno 1 - 10
of 57
pro vyhledávání: '"Thijs Stuyver"'
Publikováno v:
JACS Au, Vol 3, Iss 12, Pp 3259-3269 (2023)
Externí odkaz:
https://doaj.org/article/88b9499860274e0890e580e69b81e67e
Autor:
Chun Tang, Thijs Stuyver, Taige Lu, Junyang Liu, Yiling Ye, Tengyang Gao, Luchun Lin, Jueting Zheng, Wenqing Liu, Jia Shi, Sason Shaik, Haiping Xia, Wenjing Hong
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-9 (2023)
Abstract Keto-enol tautomerism, describing an equilibrium involving two tautomers with distinctive structures, provides a promising platform for modulating nanoscale charge transport. However, such equilibria are generally dominated by the keto form,
Externí odkaz:
https://doaj.org/article/47ccdfd97475423eb2f7aae00668c906
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-14 (2023)
Abstract Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactions for this purpose. To gauge wh
Externí odkaz:
https://doaj.org/article/bfe2bfab3d5d4fd59bceb57da8f2b11f
Publikováno v:
Machine Learning: Science and Technology, Vol 4, Iss 4, p 048001 (2023)
In a recent article in this journal, van Gerwen et al (2022 Mach. Learn.: Sci. Technol. 3 045005) presented a kernel ridge regression model to predict reaction barrier heights. Here, we comment on the utility of that model and present references and
Externí odkaz:
https://doaj.org/article/ab8a8a63b9c7449fb84703ad5ea0a0d7
Autor:
Sason Shaik, Thijs Stuyver
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such a
Publikováno v:
Chemical Science. 14:226-244
This review outlines several organic chemistry tasks for which predictive machine learning models have been and can be applied.
Autor:
Thijs Stuyver, Connor W. Coley
Publikováno v:
Chemistry – A European Journal. 29
Autor:
Thijs Stuyver, Sason Shaik
Publikováno v:
Conceptual Density Functional Theory. :391-415
Publikováno v:
Chemical Data Collections. 46:101040
Autor:
James S.M. Anderson, Rodrigo Báez-Grez, Robert Balawender, Prasanta Bandyopadhyay, Yoshio Barrera, Carlos Cárdenas, Jyotirmoy Deb, Frank De Proft, Nidhi Deswal, Harkishan Dua, Jorge Garza, Paul Geerlings, Igor Barden Grillo, Wojciech Grochala, Aabid Hamid, Diego Inostroza, Savaş Kaya, Eugene S. Kryachko, Aleksey E. Kuznetsov, Bruno Landeros-Rivera, Juan Pablo Mojica-Sánchez, Samuel L.C. Moors, Roman F. Nalewajski, Sourav Pal, Debolina Paul, Ricardo Pino-Rios, Gerd Bruno Rocha, Ram Kinkar Roy, Jesús Sánchez-Márquez, Utpal Sarkar, Md. Motin Seikh, Thijs Stuyver, Paweł Szarek, William Tiznado, Gabriel Aires Urquiza-Carvalho, Ruben Van Lommel, Rubicelia Vargas, Margarita Viniegra, Alexander A. Voityuk, László von Szentpály, Sergei F. Vyboishchikov, Osvaldo Yañez
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5418f9ce00984519f241640ebccc6ccd
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
https://doi.org/10.1016/b978-0-32-390259-5.00005-6