Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Evan, Komp"'
Autor:
Evan Komp, Humood N. Alanzi, Ryan Francis, Chau Vuong, Logan Roberts, Amin Mosallanejad, David A. C. Beck
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-12 (2023)
Abstract Stability of proteins at high temperature has been a topic of interest for many years, as this attribute is favourable for applications ranging from therapeutics to industrial chemical manufacturing. Our current understanding and methods for
Externí odkaz:
https://doaj.org/article/27c67a24636f4dc5b0a90a507192f641
Autor:
Evan Komp, Humood N. Alanzi, Ryan Francis, Chau Vuong, Logan Roberts, Amin Mosallanejad, David A. C. Beck
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-1 (2023)
Externí odkaz:
https://doaj.org/article/697d7041ba64476aa22ae8f13d849559
Autor:
Evan, Komp, Stéphanie, Valleau
Publikováno v:
Chemical science. 13(26)
We have generated an open-source dataset of over 30 000 organic chemistry gas phase partition functions. With this data, a machine learning deep neural network estimator was trained to predict partition functions of unknown organic chemistry gas phas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::42e609091e2cab4322d9e3db03022027
https://pubmed.ncbi.nlm.nih.gov/35865893
https://pubmed.ncbi.nlm.nih.gov/35865893
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(5)
Quantum and classical reaction rate constant calculations come at the cost of exploring potential energy surfaces. Due to the "curse of dimensionality", their evaluation quickly becomes unfeasible as the system size grows. Machine learning algorithms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22ed978e4c9d7773c6a08b848bf5f5ee
https://pubmed.ncbi.nlm.nih.gov/34935798
https://pubmed.ncbi.nlm.nih.gov/34935798
Autor:
Evan Komp, Stéphanie Valleau
Publikováno v:
The Journal of Physical Chemistry A. 125:9259-9260
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1764141e585c039243a000498dcc88d1
https://doi.org/10.1021/acs.jpca.1c08299
https://doi.org/10.1021/acs.jpca.1c08299
Autor:
Evan Komp, Stéphanie Valleau
Publikováno v:
The journal of physical chemistry. A. 124(41)
The ab initio calculation of exact quantum reaction rate constants comes at a high cost due to the required dynamics of reactants on multidimensional potential energy surfaces. In turn, this impedes the rapid design of the kinetics for large sets of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::adeda74bbd47f4f992d1c843c521305a
https://pubmed.ncbi.nlm.nih.gov/34617767
https://pubmed.ncbi.nlm.nih.gov/34617767