Matches in SemOpenAlex for { <https://semopenalex.org/work/W4254355669> ?p ?o ?g. }
Showing items 1 to 63 of
63
with 100 items per page.
- W4254355669 abstract "The electron transport through the single-molecule junction of 1,4-Diaminobenzene (BDA) is modeled using ab initio quantum-classical molecular dynamics of electron attached states. Observations on the nature of the process are made by time-resolved analysis of energy differences, non-adiabatic transition probabilities and the spatial distribution of the excess electron. The role of molecular vibrations that facilitate the transport by being responsible for the periodic behaviour of these quantities is shown using normal mode analysis. The results support a mechanism involving the electron's direct hopping between the electrodes, without its presence on the molecule, with the prime importance of the bending vibrations that periodically alter the molecule{electrode interactions. No relevant differences are found between results provided by the ADC(2) and SOS-ADC(2) excited state models. Our approach provides an alternative insight into the role of nuclear motions in the electron transport process, one which is more expressive from the chemical perspective." @default.
- W4254355669 created "2022-05-12" @default.
- W4254355669 creator A5000064478 @default.
- W4254355669 creator A5038540734 @default.
- W4254355669 creator A5063825255 @default.
- W4254355669 date "2021-10-26" @default.
- W4254355669 modified "2023-10-16" @default.
- W4254355669 title "First-principles interpretation of electron transport though single-molecule junctions using molecular dynamics of electron attached states" @default.
- W4254355669 doi "https://doi.org/10.26434/chemrxiv-2021-ffx9c" @default.
- W4254355669 hasPublicationYear "2021" @default.
- W4254355669 type Work @default.
- W4254355669 citedByCount "0" @default.
- W4254355669 crossrefType "posted-content" @default.
- W4254355669 hasAuthorship W4254355669A5000064478 @default.
- W4254355669 hasAuthorship W4254355669A5038540734 @default.
- W4254355669 hasAuthorship W4254355669A5063825255 @default.
- W4254355669 hasBestOaLocation W42543556691 @default.
- W4254355669 hasConcept C109663097 @default.
- W4254355669 hasConcept C121332964 @default.
- W4254355669 hasConcept C147120987 @default.
- W4254355669 hasConcept C159467904 @default.
- W4254355669 hasConcept C181500209 @default.
- W4254355669 hasConcept C184779094 @default.
- W4254355669 hasConcept C185592680 @default.
- W4254355669 hasConcept C24123453 @default.
- W4254355669 hasConcept C24840226 @default.
- W4254355669 hasConcept C2781442258 @default.
- W4254355669 hasConcept C32909587 @default.
- W4254355669 hasConcept C41999313 @default.
- W4254355669 hasConcept C55493867 @default.
- W4254355669 hasConcept C59593255 @default.
- W4254355669 hasConcept C62520636 @default.
- W4254355669 hasConceptScore W4254355669C109663097 @default.
- W4254355669 hasConceptScore W4254355669C121332964 @default.
- W4254355669 hasConceptScore W4254355669C147120987 @default.
- W4254355669 hasConceptScore W4254355669C159467904 @default.
- W4254355669 hasConceptScore W4254355669C181500209 @default.
- W4254355669 hasConceptScore W4254355669C184779094 @default.
- W4254355669 hasConceptScore W4254355669C185592680 @default.
- W4254355669 hasConceptScore W4254355669C24123453 @default.
- W4254355669 hasConceptScore W4254355669C24840226 @default.
- W4254355669 hasConceptScore W4254355669C2781442258 @default.
- W4254355669 hasConceptScore W4254355669C32909587 @default.
- W4254355669 hasConceptScore W4254355669C41999313 @default.
- W4254355669 hasConceptScore W4254355669C55493867 @default.
- W4254355669 hasConceptScore W4254355669C59593255 @default.
- W4254355669 hasConceptScore W4254355669C62520636 @default.
- W4254355669 hasLocation W42543556691 @default.
- W4254355669 hasOpenAccess W4254355669 @default.
- W4254355669 hasPrimaryLocation W42543556691 @default.
- W4254355669 hasRelatedWork W1636269249 @default.
- W4254355669 hasRelatedWork W1980328436 @default.
- W4254355669 hasRelatedWork W1985137788 @default.
- W4254355669 hasRelatedWork W1998822443 @default.
- W4254355669 hasRelatedWork W2092518668 @default.
- W4254355669 hasRelatedWork W2099079060 @default.
- W4254355669 hasRelatedWork W2112106051 @default.
- W4254355669 hasRelatedWork W2332352094 @default.
- W4254355669 hasRelatedWork W2527747330 @default.
- W4254355669 hasRelatedWork W2467985800 @default.
- W4254355669 isParatext "false" @default.
- W4254355669 isRetracted "false" @default.
- W4254355669 workType "article" @default.