FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1990267503> ?p ?o ?g. }

• W1990267503 endingPage "194701" @default.
• W1990267503 startingPage "194701" @default.
• W1990267503 abstract "Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH4 dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrational excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied." @default.
• W1990267503 created "2016-06-24" @default.
• W1990267503 creator A5022663242 @default.
• W1990267503 creator A5027178828 @default.
• W1990267503 date "2013-11-21" @default.
• W1990267503 modified "2023-09-23" @default.
• W1990267503 title "The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian" @default.
• W1990267503 cites W1964429983 @default.
• W1990267503 cites W1970127494 @default.
• W1990267503 cites W1970920714 @default.
• W1990267503 cites W1974445124 @default.
• W1990267503 cites W1976075312 @default.
• W1990267503 cites W1976102082 @default.
• W1990267503 cites W1977719589 @default.
• W1990267503 cites W1978736153 @default.
• W1990267503 cites W1979544533 @default.
• W1990267503 cites W1981368803 @default.
• W1990267503 cites W1985722053 @default.
• W1990267503 cites W1988553071 @default.
• W1990267503 cites W1991014416 @default.
• W1990267503 cites W1993603234 @default.
• W1990267503 cites W1994855457 @default.
• W1990267503 cites W1997995795 @default.
• W1990267503 cites W1999311696 @default.
• W1990267503 cites W2000893465 @default.
• W1990267503 cites W2007395042 @default.
• W1990267503 cites W2008561011 @default.
• W1990267503 cites W2009057109 @default.
• W1990267503 cites W2009543130 @default.
• W1990267503 cites W2016376061 @default.
• W1990267503 cites W2017854104 @default.
• W1990267503 cites W2019460973 @default.
• W1990267503 cites W2031430816 @default.
• W1990267503 cites W2034213992 @default.
• W1990267503 cites W2039789196 @default.
• W1990267503 cites W2040631096 @default.
• W1990267503 cites W2041843129 @default.
• W1990267503 cites W2045044563 @default.
• W1990267503 cites W2048537440 @default.
• W1990267503 cites W2050149277 @default.
• W1990267503 cites W2052169976 @default.
• W1990267503 cites W2054635303 @default.
• W1990267503 cites W2054704030 @default.
• W1990267503 cites W2055020808 @default.
• W1990267503 cites W2059605663 @default.
• W1990267503 cites W2060050480 @default.
• W1990267503 cites W2061463267 @default.
• W1990267503 cites W2062499394 @default.
• W1990267503 cites W2065030601 @default.
• W1990267503 cites W2065239229 @default.
• W1990267503 cites W2075308647 @default.
• W1990267503 cites W2077471011 @default.
• W1990267503 cites W2078025873 @default.
• W1990267503 cites W2079105963 @default.
• W1990267503 cites W2083222334 @default.
• W1990267503 cites W2086391067 @default.
• W1990267503 cites W2087404418 @default.
• W1990267503 cites W2087698390 @default.
• W1990267503 cites W2111988447 @default.
• W1990267503 cites W2121040422 @default.
• W1990267503 cites W2122427541 @default.
• W1990267503 cites W2132969680 @default.
• W1990267503 cites W2151632997 @default.
• W1990267503 cites W2316582499 @default.
• W1990267503 cites W2320412058 @default.
• W1990267503 doi "https://doi.org/10.1063/1.4829678" @default.
• W1990267503 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24320338" @default.
• W1990267503 hasPublicationYear "2013" @default.
• W1990267503 type Work @default.
• W1990267503 sameAs 1990267503 @default.
• W1990267503 citedByCount "45" @default.
• W1990267503 countsByYear W19902675032014 @default.
• W1990267503 countsByYear W19902675032015 @default.
• W1990267503 countsByYear W19902675032016 @default.
• W1990267503 countsByYear W19902675032017 @default.
• W1990267503 countsByYear W19902675032018 @default.
• W1990267503 countsByYear W19902675032019 @default.
• W1990267503 countsByYear W19902675032020 @default.
• W1990267503 countsByYear W19902675032021 @default.
• W1990267503 countsByYear W19902675032022 @default.
• W1990267503 countsByYear W19902675032023 @default.
• W1990267503 crossrefType "journal-article" @default.
• W1990267503 hasAuthorship W1990267503A5022663242 @default.
• W1990267503 hasAuthorship W1990267503A5027178828 @default.
• W1990267503 hasConcept C102931765 @default.
• W1990267503 hasConcept C121332964 @default.
• W1990267503 hasConcept C126255220 @default.
• W1990267503 hasConcept C130787639 @default.
• W1990267503 hasConcept C147789679 @default.
• W1990267503 hasConcept C181500209 @default.
• W1990267503 hasConcept C184779094 @default.
• W1990267503 hasConcept C185592680 @default.
• W1990267503 hasConcept C33923547 @default.
• W1990267503 hasConcept C41999313 @default.
• W1990267503 hasConcept C62520636 @default.
• W1990267503 hasConcept C69523127 @default.
• W1990267503 hasConcept C83581075 @default.
• W1990267503 hasConcept C84114770 @default.

• next