Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Stéphanie Valleau"'
Autor:
Stéphanie Valleau, Romain A. Studer, Florian Häse, Christoph Kreisbeck, Rafael G. Saer, Robert E. Blankenship, Eugene I. Shakhnovich, Alán Aspuru-Guzik
Publikováno v:
ACS Central Science, Vol 3, Iss 10, Pp 1086-1095 (2017)
Externí odkaz:
https://doaj.org/article/f8326317a735443895ae6134b5b39f2a
Autor:
Brenden G. Pelkie, Stéphanie Valleau
Publikováno v:
Digital Discovery. 1:851-858
Gaussian process regressors were successfuly trained to predict fully quantum flux–flux correlation functions and the corresponding reaction rate constants.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16377f414c6a9d4a54ea14a692afe442
https://doi.org/10.1039/d2dd00051b
https://doi.org/10.1039/d2dd00051b
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
Autor:
Eugene I. Shakhnovich, Rafael G. Saer, Romain A. Studer, Alán Aspuru-Guzik, Florian Häse, Stéphanie Valleau, Christoph Kreisbeck, Robert E. Blankenship
Publikováno v:
ACS Central Science
ACS Central Science, Vol 3, Iss 10, Pp 1086-1095 (2017)
ACS Central Science, Vol 3, Iss 10, Pp 1086-1095 (2017)
We present a study on the evolution of the Fenna–Matthews–Olson bacterial photosynthetic pigment–protein complex. This protein complex functions as an antenna. It transports absorbed photons—excitons—to a reaction center where photosyntheti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73b5fa8ef5aeb7a56381fccc1d755c06
https://doi.org/10.1021/acscentsci.7b00269
https://doi.org/10.1021/acscentsci.7b00269
Publikováno v:
Chemical Science. 7:5139-5147
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to reduce the time
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ccf4b9f1f7d1d1b41be0ae677fef2c2
https://doi.org/10.1039/c5sc04786b
https://doi.org/10.1039/c5sc04786b
Autor:
Todd J. Martínez, Stéphanie Valleau
We studied the reaction dynamics of a proposed prebiotic reaction theoretically. The chemical process involves acetone cyanohydrin or formalcyanohydrin reacting with hydrosulfide in an aqueous environment. Rate constants and populations of reactant a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c6fdf1b13c8c7d70b980607065b78b6
Autor:
Hossein Mossallaei, Alán Aspuru-Guzik, Davood Ansari-Oghol-Beig, Masoud Rostami, Semion K. Saikin, Stéphanie Valleau
Publikováno v:
ACS Nano. 8:3884-3894
Green sulfur bacteria are an iconic example of nature's adaptation: thriving in environments of extremely low photon density, the bacterium ranks itself among the most efficient natural light-harvesting organisms. The photosynthetic antenna complex o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b9296487431f0020c197eb5d00d1c62
https://doi.org/10.1021/nn500759k
https://doi.org/10.1021/nn500759k