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pro vyhledávání: '"McConnell, Sean"'
Publikováno v:
Rapid Prototyping Journal, 2024, Vol. 30, Issue 11, pp. 230-245.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/RPJ-09-2023-0333
Autor:
Zhang, Wenyou, Marola, Silvia, McConnell, Seán, Cai, Zhe, Dugenio, JanMell, Li, Ming, Abbott, William M., Coban, Asli, Sasnauskas, Arnoldas, Yin, Shuo, Padamati Babu, Ramesh, Mirihanage, Wajira, Casati, Riccardo, Lupoi, Rocco
Publikováno v:
In Materials & Design September 2024 245
Autor:
McConnell, Sean R., Kästner, Johannes
Publikováno v:
J. Comput. Chem. 2019, 40, 866-874
A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule under consi
Externí odkaz:
http://arxiv.org/abs/2009.05622
Autor:
McConnell, Sean, Kästner, Johannes
Publikováno v:
J. Comput. Chem. 2019, 40, 866-874
Canonical instanton theory is known to overestimate the rate constant close to a system-dependent crossover temperature and is inapplicable above that temperature. We compare the accuracy of the reaction rate constants calculated using recent semi-cl
Externí odkaz:
http://arxiv.org/abs/2009.05620
Publikováno v:
J. Chem. Phys. 146, 074105 (2017)
Microcanonical instanton theory offers the promise of providing rate constants for chemical reactions including quantum tunneling of atoms over the whole temperature range. We discuss different rate expressions, which require the calculation of stabi
Externí odkaz:
http://arxiv.org/abs/2009.03547
Akademický článek
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Autor:
McConnell, Sean C.1 (AUTHOR), Hernandez, Kyle M.2,3 (AUTHOR), Andrade, Jorge2,4 (AUTHOR), de Jong, Jill L. O.1 (AUTHOR) jdejong@bsd.uchicago.edu
Publikováno v:
Scientific Reports. 5/13/2023, Vol. 13 Issue 1, p1-13. 13p.