Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309395730> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W4309395730 abstract "Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simulate the Raman scattering process and provide an unambiguous interpretation of TERS images often rely on crude approximations of the local electric field. In this work, we present a novel and first principles-based method to compute TERS images by combining Time-Dependent Density Functional Theory (TD-DFT) and Density Functional Perturbation Theory (DFPT) to calculate Raman cross sections with realistic local fields. We present TERS results on the benzene and TCNE molecule, the latter of which is adsorbed at Ag(110). We demonstrate that chemical effects on chemisorbed molecules, often ignored in TERS simulations of medium and large systems sizes, dramatically change TERS images. This calls for the inclusion of chemical effects for predictive theory-experiment comparisons and understanding of molecular motion at the nanoscale." @default.
- W4309395730 created "2022-11-26" @default.
- W4309395730 creator A5008175436 @default.
- W4309395730 creator A5009439788 @default.
- W4309395730 creator A5058721335 @default.
- W4309395730 creator A5063300914 @default.
- W4309395730 creator A5073260643 @default.
- W4309395730 date "2022-11-17" @default.
- W4309395730 modified "2023-09-27" @default.
- W4309395730 title "First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images" @default.
- W4309395730 doi "https://doi.org/10.48550/arxiv.2211.09475" @default.
- W4309395730 hasPublicationYear "2022" @default.
- W4309395730 type Work @default.
- W4309395730 citedByCount "0" @default.
- W4309395730 crossrefType "posted-content" @default.
- W4309395730 hasAuthorship W4309395730A5008175436 @default.
- W4309395730 hasAuthorship W4309395730A5009439788 @default.
- W4309395730 hasAuthorship W4309395730A5058721335 @default.
- W4309395730 hasAuthorship W4309395730A5063300914 @default.
- W4309395730 hasAuthorship W4309395730A5073260643 @default.
- W4309395730 hasBestOaLocation W43093957301 @default.
- W4309395730 hasConcept C120665830 @default.
- W4309395730 hasConcept C121332964 @default.
- W4309395730 hasConcept C121864883 @default.
- W4309395730 hasConcept C138268822 @default.
- W4309395730 hasConcept C147597530 @default.
- W4309395730 hasConcept C152365726 @default.
- W4309395730 hasConcept C154945302 @default.
- W4309395730 hasConcept C169573571 @default.
- W4309395730 hasConcept C171250308 @default.
- W4309395730 hasConcept C174256460 @default.
- W4309395730 hasConcept C185592680 @default.
- W4309395730 hasConcept C191486275 @default.
- W4309395730 hasConcept C192562407 @default.
- W4309395730 hasConcept C26873012 @default.
- W4309395730 hasConcept C30475298 @default.
- W4309395730 hasConcept C32909587 @default.
- W4309395730 hasConcept C40003534 @default.
- W4309395730 hasConcept C41008148 @default.
- W4309395730 hasConcept C41999313 @default.
- W4309395730 hasConcept C45206210 @default.
- W4309395730 hasConcept C59593255 @default.
- W4309395730 hasConcept C60799052 @default.
- W4309395730 hasConcept C62520636 @default.
- W4309395730 hasConcept C84583765 @default.
- W4309395730 hasConceptScore W4309395730C120665830 @default.
- W4309395730 hasConceptScore W4309395730C121332964 @default.
- W4309395730 hasConceptScore W4309395730C121864883 @default.
- W4309395730 hasConceptScore W4309395730C138268822 @default.
- W4309395730 hasConceptScore W4309395730C147597530 @default.
- W4309395730 hasConceptScore W4309395730C152365726 @default.
- W4309395730 hasConceptScore W4309395730C154945302 @default.
- W4309395730 hasConceptScore W4309395730C169573571 @default.
- W4309395730 hasConceptScore W4309395730C171250308 @default.
- W4309395730 hasConceptScore W4309395730C174256460 @default.
- W4309395730 hasConceptScore W4309395730C185592680 @default.
- W4309395730 hasConceptScore W4309395730C191486275 @default.
- W4309395730 hasConceptScore W4309395730C192562407 @default.
- W4309395730 hasConceptScore W4309395730C26873012 @default.
- W4309395730 hasConceptScore W4309395730C30475298 @default.
- W4309395730 hasConceptScore W4309395730C32909587 @default.
- W4309395730 hasConceptScore W4309395730C40003534 @default.
- W4309395730 hasConceptScore W4309395730C41008148 @default.
- W4309395730 hasConceptScore W4309395730C41999313 @default.
- W4309395730 hasConceptScore W4309395730C45206210 @default.
- W4309395730 hasConceptScore W4309395730C59593255 @default.
- W4309395730 hasConceptScore W4309395730C60799052 @default.
- W4309395730 hasConceptScore W4309395730C62520636 @default.
- W4309395730 hasConceptScore W4309395730C84583765 @default.
- W4309395730 hasLocation W43093957301 @default.
- W4309395730 hasOpenAccess W4309395730 @default.
- W4309395730 hasPrimaryLocation W43093957301 @default.
- W4309395730 hasRelatedWork W1871916976 @default.
- W4309395730 hasRelatedWork W1872829985 @default.
- W4309395730 hasRelatedWork W2029766259 @default.
- W4309395730 hasRelatedWork W2030071613 @default.
- W4309395730 hasRelatedWork W2080450222 @default.
- W4309395730 hasRelatedWork W2364139323 @default.
- W4309395730 hasRelatedWork W2951164792 @default.
- W4309395730 hasRelatedWork W3015370835 @default.
- W4309395730 hasRelatedWork W4309395730 @default.
- W4309395730 hasRelatedWork W2036603779 @default.
- W4309395730 isParatext "false" @default.
- W4309395730 isRetracted "false" @default.
- W4309395730 workType "article" @default.