Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Katrin Blondal"'
Autor:
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin A. Grambow, A. Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green
Publikováno v:
Journal of Chemical Information and Modeling. 62:4906-4915
The Reaction Mechanism Generator (RMG) database for chemical property prediction is presented. The RMG database consists of curated datasets and estimators for accurately predicting the parameters necessary for constructing a wide variety of chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7bc6321c63b96b9e056610a26ea32104
https://doi.org/10.1021/acs.jcim.2c00965
https://doi.org/10.1021/acs.jcim.2c00965
Autor:
C. Franklin Goldsmith, Emily Mazeau, Thomas Turek, Gregor D. Wehinger, Richard H. West, Bjarne Kreitz, Katrin Blondal, Khachik Sargsyan
Publikováno v:
JACS Au, Vol 1, Iss 10, Pp 1656-1673 (2021)
Automatic mechanism generation is used to determine mechanisms for the CO2 hydrogenation on Ni(111) in a two-stage process while considering the correlated uncertainty in DFT-based energetic parameters systematically. In a coarse stage, all the possi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11c7fb64f2527ee6d05995b2a31a183f
https://doi.org/10.1021/jacsau.1c00276
https://doi.org/10.1021/jacsau.1c00276
Autor:
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green
The RMG-database for chemical property prediction is presented. The RMG-database consists of curated datasets and estimators for accurately predicting parameters necessary for constructing a wide variety of chemical kinetic mechanisms, including ther
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28e01ca31843e65a2a178fe3598b6ab0
https://doi.org/10.26434/chemrxiv-2022-0lp0g
https://doi.org/10.26434/chemrxiv-2022-0lp0g
Autor:
Alon Grinberg Dana, Kehang Han, Emily Mazeau, Matthew S. Johnson, Richard H. West, Colin A. Grambow, Agnes Jocher, Mengjie Liu, Nathan W. Yee, Katrin Blondal, A. Mark Payne, William H. Green, Mark Jacob Goldman, C. Franklin Goldsmith
Publikováno v:
Journal of Chemical Information and Modeling. 61:2686-2696
In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00eb6197dbb4aac677a5f32f0cbe93d7
https://doi.org/10.1021/acs.jcim.0c01480
https://doi.org/10.1021/acs.jcim.0c01480
Autor:
Eric Hermes, Katrin Blondal, Bjarne Kreitz, Khachik Sargsyan, Habib Najm, Judit Zador, C. Goldsmith, Richard West
Publikováno v:
Proposed for presentation at the EFRC-Hub-CMS-CCS PI Meeting held October 18-19, 2021 in.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b37233687f446285466a2c6c5a5687ed
https://doi.org/10.2172/1890874
https://doi.org/10.2172/1890874
Autor:
C. Franklin Goldsmith, Jelena Jelic, Felix Studt, Katrin Blondal, Richard H. West, Emily Mazeau
Publikováno v:
Industrial & Engineering Chemistry Research. 58:17682-17691
The automatic microkinetic mechanism generator for heterogeneous catalysis, RMG-Cat, has been extensively updated. Density functional theory calculations were performed for 69 adsorbates on Pt(111), and the resulting thermodynamic properties were add
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a4fd25017f43d0450d24802dbd761ba
https://doi.org/10.1021/acs.iecr.9b01464
https://doi.org/10.1021/acs.iecr.9b01464
Kinetic parameters for surface reactions can be predicted using a combination of DFT calculations, scaling relations, and machine learning algorithms; however, construction of microkinetic models still requires a knowledge of all the possible, or at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49160a1c55134e31e2178d5fd5396c39
https://doi.org/10.26434/chemrxiv.13536893
https://doi.org/10.26434/chemrxiv.13536893
Publikováno v:
Proposed for presentation at the American Chemical Society (ACS) Spring Meeting held April 5-30, 2021..
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94936ee2ec13bedb3b5f72b141af4e7a
https://doi.org/10.2172/1863707
https://doi.org/10.2172/1863707
Autor:
William H. Green, Franklin Goldsmith, Richard West, Katrin Blondal, Emily Mazeau, Nathan Wa-Wai Yee, Kehang Han, Colin Grambow, A. Mark Payne, Agnes Jocher, Mark Goldman, Matthew Johnson, Alon Grinberg Dana, Mengjie Liu
In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5e29539f4a8d3bb25d94c7c8eed9c4a
https://doi.org/10.26434/chemrxiv.13489656
https://doi.org/10.26434/chemrxiv.13489656
Publikováno v:
Proposed for presentation at the 2020 Virtual AIChE Annual Meeting held November 16-20, 2020 in San Francisco, CA..
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b058eae4f208f6b2c9d66afb4b7b756
https://doi.org/10.2172/1831014
https://doi.org/10.2172/1831014