FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3137254911> ?p ?o ?g. }

• W3137254911 endingPage "149" @default.
• W3137254911 startingPage "143" @default.
• W3137254911 abstract "• Training machine learning potentials with active learning and metadynamics. • Ab-initio quality neural network potential for reactive events in solution. • Exploration of metastable and transition states, as well as reaction pathways. • Free energy profiles and kinetic rates of urea decomposition in water. The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. However, modeling these reactions is difficult when water directly participates in the reaction, since it requires a fully quantum mechanical description of the system. Ab-initio molecular dynamics is the ideal candidate to shed light on these processes. However, its scope is limited by a high computational cost. A popular alternative is to perform molecular dynamics simulations powered by machine learning potentials, trained on an extensive set of quantum mechanical calculations. Doing so reliably for reactive processes is difficult because it requires including very many intermediate and transition state configurations. In this study we used an active learning procedure accelerated by enhanced sampling to harvest such structures and to build a neural-network potential to study the urea decomposition process in water. This allowed us to obtain the free energy profiles of this important reaction in a wide range of temperatures, to discover several novel metastable states, and improve the accuracy of the kinetic rates calculations. Furthermore, we found that the formation of the zwitterionic intermediate has the same probability of occurring via an acidic or a basic pathway, which could be the cause of the insensitivity of reaction rates to the solution pH." @default.
• W3137254911 created "2021-03-29" @default.
• W3137254911 creator A5023487560 @default.
• W3137254911 creator A5055857010 @default.
• W3137254911 creator A5062273988 @default.
• W3137254911 creator A5090217494 @default.
• W3137254911 date "2022-03-01" @default.
• W3137254911 modified "2023-10-18" @default.
• W3137254911 title "Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water" @default.
• W3137254911 cites W1609887438 @default.
• W3137254911 cites W1963737263 @default.
• W3137254911 cites W1969096331 @default.
• W3137254911 cites W1981368803 @default.
• W3137254911 cites W1982033514 @default.
• W3137254911 cites W1984209299 @default.
• W3137254911 cites W1986047580 @default.
• W3137254911 cites W1988434397 @default.
• W3137254911 cites W1992095152 @default.
• W3137254911 cites W1997151511 @default.
• W3137254911 cites W1998404217 @default.
• W3137254911 cites W2001357862 @default.
• W3137254911 cites W2004303971 @default.
• W3137254911 cites W2006308853 @default.
• W3137254911 cites W2013611472 @default.
• W3137254911 cites W2025444507 @default.
• W3137254911 cites W2035527380 @default.
• W3137254911 cites W2040412885 @default.
• W3137254911 cites W2048588460 @default.
• W3137254911 cites W2057806291 @default.
• W3137254911 cites W2057858097 @default.
• W3137254911 cites W2062335913 @default.
• W3137254911 cites W2063079310 @default.
• W3137254911 cites W2063639336 @default.
• W3137254911 cites W2063945425 @default.
• W3137254911 cites W2099490136 @default.
• W3137254911 cites W2101081954 @default.
• W3137254911 cites W2110872379 @default.
• W3137254911 cites W2130390906 @default.
• W3137254911 cites W2149655632 @default.
• W3137254911 cites W2163845030 @default.
• W3137254911 cites W2167468911 @default.
• W3137254911 cites W2316561543 @default.
• W3137254911 cites W2335390180 @default.
• W3137254911 cites W2530960271 @default.
• W3137254911 cites W2742127985 @default.
• W3137254911 cites W2775708988 @default.
• W3137254911 cites W2788317900 @default.
• W3137254911 cites W2883119021 @default.
• W3137254911 cites W2894355378 @default.
• W3137254911 cites W2898539770 @default.
• W3137254911 cites W2900475422 @default.
• W3137254911 cites W2906167706 @default.
• W3137254911 cites W2953373380 @default.
• W3137254911 cites W2954088480 @default.
• W3137254911 cites W2956648208 @default.
• W3137254911 cites W2980902481 @default.
• W3137254911 cites W3004021778 @default.
• W3137254911 cites W3006005697 @default.
• W3137254911 cites W3019725847 @default.
• W3137254911 cites W3103689700 @default.
• W3137254911 doi "https://doi.org/10.1016/j.cattod.2021.03.018" @default.
• W3137254911 hasPublicationYear "2022" @default.
• W3137254911 type Work @default.
• W3137254911 sameAs 3137254911 @default.
• W3137254911 citedByCount "46" @default.
• W3137254911 countsByYear W31372549112021 @default.
• W3137254911 countsByYear W31372549112022 @default.
• W3137254911 countsByYear W31372549112023 @default.
• W3137254911 crossrefType "journal-article" @default.
• W3137254911 hasAuthorship W3137254911A5023487560 @default.
• W3137254911 hasAuthorship W3137254911A5055857010 @default.
• W3137254911 hasAuthorship W3137254911A5062273988 @default.
• W3137254911 hasAuthorship W3137254911A5090217494 @default.
• W3137254911 hasBestOaLocation W31372549112 @default.
• W3137254911 hasConcept C119857082 @default.
• W3137254911 hasConcept C121332964 @default.
• W3137254911 hasConcept C147597530 @default.
• W3137254911 hasConcept C148898269 @default.
• W3137254911 hasConcept C159467904 @default.
• W3137254911 hasConcept C161790260 @default.
• W3137254911 hasConcept C178790620 @default.
• W3137254911 hasConcept C185592680 @default.
• W3137254911 hasConcept C186060115 @default.
• W3137254911 hasConcept C2781442258 @default.
• W3137254911 hasConcept C41008148 @default.
• W3137254911 hasConcept C50644808 @default.
• W3137254911 hasConcept C59593255 @default.
• W3137254911 hasConcept C62520636 @default.
• W3137254911 hasConcept C62752575 @default.
• W3137254911 hasConcept C8265204 @default.
• W3137254911 hasConcept C86803240 @default.
• W3137254911 hasConcept C89031862 @default.
• W3137254911 hasConcept C89464430 @default.
• W3137254911 hasConceptScore W3137254911C119857082 @default.
• W3137254911 hasConceptScore W3137254911C121332964 @default.
• W3137254911 hasConceptScore W3137254911C147597530 @default.
• W3137254911 hasConceptScore W3137254911C148898269 @default.
• W3137254911 hasConceptScore W3137254911C159467904 @default.

• next