Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Jacob Townsend"'
Autor:
Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos D. Vogiatzis
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
The choice of molecular representations can severely impact the performances of machine-learning methods. Here the authors demonstrate a persistence homology based molecular representation through an active-learning approach for predicting CO2/N2 int
Externí odkaz:
https://doaj.org/article/5a638e6c37334f2eb4cc47e69d8c65d8
Autor:
Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos D. Vogiatzis
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-1 (2020)
An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Externí odkaz:
https://doaj.org/article/684efa0f17fe418a8a4797d229fa3079
Autor:
Jacob Townsend, Christopher R. Maroon, Konstantinos D. Vogiatzis, Xinyi Wang, Morgan A. Higgins, Brian K. Long
Publikováno v:
Journal of Polymer Science. 58:2644-2653
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b2b3db2c12db76f42c2f5cefade0c1b
https://doi.org/10.1002/pol.20200150
https://doi.org/10.1002/pol.20200150
Autor:
Bingrui Li, Alexei P. Sokolov, Peng-Fei Cao, Guang Yang, Jagjit Nanda, Zhe Qiang, Tomonori Saito, Kunyue Xing, Jacob Townsend, Sheng Zhao, Konstantinos D. Vogiatzis
Publikováno v:
Macromolecules. 53:3591-3601
Fabrication of stretchable functional polymeric materials usually relies on the physical adhesion between functional components and elastic polymers, while the interfacial resistance is a potential...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::571cb03b6eecccd5eb9ccac0d04a537f
https://doi.org/10.1021/acs.macromol.9b02683
https://doi.org/10.1021/acs.macromol.9b02683
Publikováno v:
The Journal of Physical Chemistry A. 123:10116-10122
High carbon emissions have shown a strong correlation with rising global temperatures as the world's climate undergoes a dramatic shift. Work to mitigate the potential damage using materials such as metal-organic frameworks (MOFs), covalent organic f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6955341c6116583f0615a76a1b1fa1e1
https://doi.org/10.1021/acs.jpca.9b08670
https://doi.org/10.1021/acs.jpca.9b08670
Autor:
Konstantinos D. Vogiatzis, Jacob Townsend, Elizabeth J. Johnson, David Jenkins, Gaya Elpitiya, Markus R. Anneser, Joseph F. DeJesus, Xian B. Powers
Publikováno v:
Angew Chem Int Ed Engl
Three five-coordinate iron(IV) imide complexes have been synthesized and characterized. These novel structures have disparate spin states on the iron as a function of the R-group attached to the imide, with alkyl groups leading to low-spin diamagneti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296165b778378baf216bd35117bcc9b5
https://doi.org/10.1002/anie.201903132
https://doi.org/10.1002/anie.201903132
Publikováno v:
The Journal of Physical Chemistry A. 123:3315-3325
The separation of nitrogen and oxygen gases is considered as a very challenging process, since both O2 and N2 are nonpolar molecules with similar kinetic diameters. Electronic structure theory can provide a fundamental understanding of effects that c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8ef938df2982ae6e32f13c4f9776494
https://doi.org/10.1021/acs.jpca.9b00912
https://doi.org/10.1021/acs.jpca.9b00912
Autor:
Benjamin J. Sundell, Jacob Townsend, Christopher R. Maroon, Kevin R. Gmernicki, Shannon M. Mahurin, John A. Lawrence, Konstantinos D. Vogiatzis, Brian K. Long, Daniel J. Harrigan
Publikováno v:
Macromolecules. 52:1589-1600
We demonstrate that the CO2/N2 gas separation performance of alkoxysilyl-substituted vinyl-added polynorbornenes (VAPNBs) may be significantly enhanced via incorporation of the monomer 5-tris(2-methoxyethoxy)silyl-2-norbornene. As the molar ratio of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd16f1056246dca6a22f17f7f81d0e21
https://doi.org/10.1021/acs.macromol.8b02497
https://doi.org/10.1021/acs.macromol.8b02497
Publikováno v:
Journal of chemical theory and computation. 16(12)
Machine learning methods have enabled the low-cost evaluation of molecular properties such as energy at an unprecedented scale. While many of such applications have focused on molecular input based on geometry, few studies consider representations ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f03174b42bb759e680c045c541cebe09
https://pubmed.ncbi.nlm.nih.gov/33138363
https://pubmed.ncbi.nlm.nih.gov/33138363
Autor:
Cassie Putman Micucci, Jacob Townsend, Vasileios Maroulas, John H. Hymel, Konstantinos D. Vogiatzis
Publikováno v:
Nature Communications
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Machine learning and high-throughput computational screening have been valuable tools in accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The application of machine learning fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34503252213b8e5240b12d7fb1079a60
https://doi.org/10.1038/s41467-020-17035-5
https://doi.org/10.1038/s41467-020-17035-5