Matches in SemOpenAlex for { <https://semopenalex.org/work/W4287332303> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W4287332303 abstract "A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted neural network (NN) schemes is identified, what prevents their direct application for low temperature dynamical studies. For this reason, a partition of the PES into a diabatic matrix plus a NN many body term has been used fitted with a novel artificial neural networks scheme that prevents spurious asymptotic interactions. Quasi-classical trajectory and ring polymer molecular dynamics (RPMD) studies have been carried on this PES to evaluate the rate constant temperature dependence for the different reactive processes, showing a good agreement with the available experimental data. Of special interest is the analysis of the previously identified trapping mechanism in the RPMD study, which can be attributed to spurious resonances associated to excitations of the normal modes of the ring polymer." @default.
- W4287332303 created "2022-07-25" @default.
- W4287332303 creator A5024955353 @default.
- W4287332303 creator A5042043657 @default.
- W4287332303 creator A5045936801 @default.
- W4287332303 date "2021-02-04" @default.
- W4287332303 modified "2023-09-23" @default.
- W4287332303 title "Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction" @default.
- W4287332303 doi "https://doi.org/10.48550/arxiv.2102.02682" @default.
- W4287332303 hasPublicationYear "2021" @default.
- W4287332303 type Work @default.
- W4287332303 citedByCount "0" @default.
- W4287332303 crossrefType "posted-content" @default.
- W4287332303 hasAuthorship W4287332303A5024955353 @default.
- W4287332303 hasAuthorship W4287332303A5042043657 @default.
- W4287332303 hasAuthorship W4287332303A5045936801 @default.
- W4287332303 hasBestOaLocation W42873323031 @default.
- W4287332303 hasConcept C106487976 @default.
- W4287332303 hasConcept C109663097 @default.
- W4287332303 hasConcept C115852967 @default.
- W4287332303 hasConcept C119857082 @default.
- W4287332303 hasConcept C121332964 @default.
- W4287332303 hasConcept C121864883 @default.
- W4287332303 hasConcept C125277925 @default.
- W4287332303 hasConcept C147597530 @default.
- W4287332303 hasConcept C159467904 @default.
- W4287332303 hasConcept C178790620 @default.
- W4287332303 hasConcept C184779094 @default.
- W4287332303 hasConcept C185592680 @default.
- W4287332303 hasConcept C18762648 @default.
- W4287332303 hasConcept C2780378348 @default.
- W4287332303 hasConcept C32909587 @default.
- W4287332303 hasConcept C41008148 @default.
- W4287332303 hasConcept C43617362 @default.
- W4287332303 hasConcept C46141821 @default.
- W4287332303 hasConcept C50644808 @default.
- W4287332303 hasConcept C521977710 @default.
- W4287332303 hasConcept C59593255 @default.
- W4287332303 hasConcept C62520636 @default.
- W4287332303 hasConcept C84551667 @default.
- W4287332303 hasConcept C97256817 @default.
- W4287332303 hasConcept C97355855 @default.
- W4287332303 hasConceptScore W4287332303C106487976 @default.
- W4287332303 hasConceptScore W4287332303C109663097 @default.
- W4287332303 hasConceptScore W4287332303C115852967 @default.
- W4287332303 hasConceptScore W4287332303C119857082 @default.
- W4287332303 hasConceptScore W4287332303C121332964 @default.
- W4287332303 hasConceptScore W4287332303C121864883 @default.
- W4287332303 hasConceptScore W4287332303C125277925 @default.
- W4287332303 hasConceptScore W4287332303C147597530 @default.
- W4287332303 hasConceptScore W4287332303C159467904 @default.
- W4287332303 hasConceptScore W4287332303C178790620 @default.
- W4287332303 hasConceptScore W4287332303C184779094 @default.
- W4287332303 hasConceptScore W4287332303C185592680 @default.
- W4287332303 hasConceptScore W4287332303C18762648 @default.
- W4287332303 hasConceptScore W4287332303C2780378348 @default.
- W4287332303 hasConceptScore W4287332303C32909587 @default.
- W4287332303 hasConceptScore W4287332303C41008148 @default.
- W4287332303 hasConceptScore W4287332303C43617362 @default.
- W4287332303 hasConceptScore W4287332303C46141821 @default.
- W4287332303 hasConceptScore W4287332303C50644808 @default.
- W4287332303 hasConceptScore W4287332303C521977710 @default.
- W4287332303 hasConceptScore W4287332303C59593255 @default.
- W4287332303 hasConceptScore W4287332303C62520636 @default.
- W4287332303 hasConceptScore W4287332303C84551667 @default.
- W4287332303 hasConceptScore W4287332303C97256817 @default.
- W4287332303 hasConceptScore W4287332303C97355855 @default.
- W4287332303 hasLocation W42873323031 @default.
- W4287332303 hasLocation W42873323032 @default.
- W4287332303 hasOpenAccess W4287332303 @default.
- W4287332303 hasPrimaryLocation W42873323031 @default.
- W4287332303 hasRelatedWork W15899616 @default.
- W4287332303 hasRelatedWork W17055940 @default.
- W4287332303 hasRelatedWork W1719199 @default.
- W4287332303 hasRelatedWork W17983081 @default.
- W4287332303 hasRelatedWork W19334328 @default.
- W4287332303 hasRelatedWork W3491548 @default.
- W4287332303 hasRelatedWork W3689965 @default.
- W4287332303 hasRelatedWork W636657 @default.
- W4287332303 hasRelatedWork W6390080 @default.
- W4287332303 hasRelatedWork W7745671 @default.
- W4287332303 isParatext "false" @default.
- W4287332303 isRetracted "false" @default.
- W4287332303 workType "article" @default.