Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024223336> ?p ?o ?g. }
- W2024223336 abstract "We suggest a novel method for systematic improvement of anharmonic adsorbate frequencies based on a fragment approach. The calculations are carried out by considering the adsorbed molecule separately and computing an energy correction using high-level ab initio method in addition to a standard calculation of the whole adsorbed system using quantum mechanical techniques with periodic boundary conditions. We demonstrate its reliability for a C2H2 molecule chemisorbed on a Cu(001) surface. We also show that the accuracy of the presented approach with a suitable description of the periodic surface depends mainly on the accuracy of the high-level ab initio method used to describe the adsorbate molecule. Moreover, our technique potentially allows to predict adsorbate vibrational spectra with spectroscopic accuracy." @default.
- W2024223336 created "2016-06-24" @default.
- W2024223336 creator A5048931221 @default.
- W2024223336 creator A5054026713 @default.
- W2024223336 date "2013-12-04" @default.
- W2024223336 modified "2023-09-26" @default.
- W2024223336 title "A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)" @default.
- W2024223336 cites W1537024862 @default.
- W2024223336 cites W1658437038 @default.
- W2024223336 cites W1965378620 @default.
- W2024223336 cites W1967189497 @default.
- W2024223336 cites W1970876097 @default.
- W2024223336 cites W1973884343 @default.
- W2024223336 cites W1978178143 @default.
- W2024223336 cites W1981368803 @default.
- W2024223336 cites W1982695074 @default.
- W2024223336 cites W1983075444 @default.
- W2024223336 cites W1983130592 @default.
- W2024223336 cites W1985940142 @default.
- W2024223336 cites W1989060947 @default.
- W2024223336 cites W1990896307 @default.
- W2024223336 cites W1995796933 @default.
- W2024223336 cites W1997173539 @default.
- W2024223336 cites W2000770615 @default.
- W2024223336 cites W2001733059 @default.
- W2024223336 cites W2014166972 @default.
- W2024223336 cites W2017965567 @default.
- W2024223336 cites W2022341474 @default.
- W2024223336 cites W2022950330 @default.
- W2024223336 cites W2025520081 @default.
- W2024223336 cites W2033777798 @default.
- W2024223336 cites W2034440215 @default.
- W2024223336 cites W2039262629 @default.
- W2024223336 cites W2051670815 @default.
- W2024223336 cites W2054272328 @default.
- W2024223336 cites W2064882748 @default.
- W2024223336 cites W2068138322 @default.
- W2024223336 cites W2068989412 @default.
- W2024223336 cites W2069006374 @default.
- W2024223336 cites W2071664323 @default.
- W2024223336 cites W2072741235 @default.
- W2024223336 cites W2074879878 @default.
- W2024223336 cites W2075476334 @default.
- W2024223336 cites W2075850353 @default.
- W2024223336 cites W2076515545 @default.
- W2024223336 cites W2082336525 @default.
- W2024223336 cites W2082686344 @default.
- W2024223336 cites W2092093750 @default.
- W2024223336 cites W2092157292 @default.
- W2024223336 cites W2127378318 @default.
- W2024223336 cites W2157891953 @default.
- W2024223336 cites W2318220330 @default.
- W2024223336 cites W2320677632 @default.
- W2024223336 cites W2331350992 @default.
- W2024223336 cites W3103313849 @default.
- W2024223336 cites W4252598364 @default.
- W2024223336 doi "https://doi.org/10.1063/1.4829461" @default.
- W2024223336 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24320391" @default.
- W2024223336 hasPublicationYear "2013" @default.
- W2024223336 type Work @default.
- W2024223336 sameAs 2024223336 @default.
- W2024223336 citedByCount "6" @default.
- W2024223336 countsByYear W20242233362013 @default.
- W2024223336 countsByYear W20242233362015 @default.
- W2024223336 countsByYear W20242233362016 @default.
- W2024223336 countsByYear W20242233362020 @default.
- W2024223336 countsByYear W20242233362021 @default.
- W2024223336 crossrefType "journal-article" @default.
- W2024223336 hasAuthorship W2024223336A5048931221 @default.
- W2024223336 hasAuthorship W2024223336A5054026713 @default.
- W2024223336 hasConcept C112675119 @default.
- W2024223336 hasConcept C121332964 @default.
- W2024223336 hasConcept C125277925 @default.
- W2024223336 hasConcept C147597530 @default.
- W2024223336 hasConcept C147724859 @default.
- W2024223336 hasConcept C147789679 @default.
- W2024223336 hasConcept C150394285 @default.
- W2024223336 hasConcept C178790620 @default.
- W2024223336 hasConcept C182310444 @default.
- W2024223336 hasConcept C183971685 @default.
- W2024223336 hasConcept C185592680 @default.
- W2024223336 hasConcept C2777517455 @default.
- W2024223336 hasConcept C2781442258 @default.
- W2024223336 hasConcept C32909587 @default.
- W2024223336 hasConcept C41999313 @default.
- W2024223336 hasConcept C4839761 @default.
- W2024223336 hasConcept C62520636 @default.
- W2024223336 hasConceptScore W2024223336C112675119 @default.
- W2024223336 hasConceptScore W2024223336C121332964 @default.
- W2024223336 hasConceptScore W2024223336C125277925 @default.
- W2024223336 hasConceptScore W2024223336C147597530 @default.
- W2024223336 hasConceptScore W2024223336C147724859 @default.
- W2024223336 hasConceptScore W2024223336C147789679 @default.
- W2024223336 hasConceptScore W2024223336C150394285 @default.
- W2024223336 hasConceptScore W2024223336C178790620 @default.
- W2024223336 hasConceptScore W2024223336C182310444 @default.
- W2024223336 hasConceptScore W2024223336C183971685 @default.
- W2024223336 hasConceptScore W2024223336C185592680 @default.
- W2024223336 hasConceptScore W2024223336C2777517455 @default.
- W2024223336 hasConceptScore W2024223336C2781442258 @default.