FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2892287933> ?p ?o ?g. }

• W2892287933 endingPage "7901" @default.
• W2892287933 startingPage "7894" @default.
• W2892287933 abstract "IR spectroscopy is one of the most commonly employed techniques to study molecular vibrations and interactions. However, characterization of experimental IR spectra is not always straightforward. This is the case of protonated glycine supramolecular systems like Gly2H+ and (GlyH + nH2), whose IR spectra raise questions which have still to find definitive answers even after theoretical spectroscopy investigations. Specifically, the assignment of the conformer responsible for the spectrum of the protonated glycine dimer (Gly2H+) has led to much controversy and it is still debated, while structural hypotheses formulated to explain the main experimental spectral features of (GlyH + nH2) systems have not been theoretically confirmed. We demonstrate that simulations must account for quantum dynamical effects in order to resolve these open issues. This is achieved by means of our divide-and-conquer semiclassical initial value representation technique, which approximates the quantum dynamics of high dimensional systems with remarkable accuracy and outperforms not only the commonly employed but unfit scaled-harmonic approaches, but also pure classical dynamics simulations. Besides the specific insights concerning the two particular cases presented here, the general conclusion is that, due to the widespread presence of protonated systems in chemistry, quantum dynamics may play a prominent role and should not be totally overlooked even when dealing with large systems including biological structures." @default.
• W2892287933 created "2018-09-27" @default.
• W2892287933 creator A5024054901 @default.
• W2892287933 creator A5029027689 @default.
• W2892287933 creator A5030029130 @default.
• W2892287933 creator A5087412983 @default.
• W2892287933 date "2018-01-01" @default.
• W2892287933 modified "2023-10-06" @default.
• W2892287933 title "Protonated glycine supramolecular systems: the need for quantum dynamics" @default.
• W2892287933 cites W1912851049 @default.
• W2892287933 cites W1930365908 @default.
• W2892287933 cites W1964161341 @default.
• W2892287933 cites W1968276328 @default.
• W2892287933 cites W1973620669 @default.
• W2892287933 cites W1975834451 @default.
• W2892287933 cites W1983091945 @default.
• W2892287933 cites W1998829408 @default.
• W2892287933 cites W1999672775 @default.
• W2892287933 cites W2008159772 @default.
• W2892287933 cites W2011425433 @default.
• W2892287933 cites W2014067116 @default.
• W2892287933 cites W2025989095 @default.
• W2892287933 cites W2027077932 @default.
• W2892287933 cites W2032667142 @default.
• W2892287933 cites W2033711121 @default.
• W2892287933 cites W2034800174 @default.
• W2892287933 cites W2037786990 @default.
• W2892287933 cites W2038624954 @default.
• W2892287933 cites W2045894869 @default.
• W2892287933 cites W2061716734 @default.
• W2892287933 cites W2065669515 @default.
• W2892287933 cites W2072304318 @default.
• W2892287933 cites W2072780962 @default.
• W2892287933 cites W2075108683 @default.
• W2892287933 cites W2081507285 @default.
• W2892287933 cites W2085676823 @default.
• W2892287933 cites W2124227077 @default.
• W2892287933 cites W2129579634 @default.
• W2892287933 cites W2132973398 @default.
• W2892287933 cites W2140381480 @default.
• W2892287933 cites W2144807391 @default.
• W2892287933 cites W2151028757 @default.
• W2892287933 cites W2153536282 @default.
• W2892287933 cites W2291400758 @default.
• W2892287933 cites W2297346025 @default.
• W2892287933 cites W2320222947 @default.
• W2892287933 cites W2328074163 @default.
• W2892287933 cites W2531743547 @default.
• W2892287933 cites W2580848998 @default.
• W2892287933 cites W2612648042 @default.
• W2892287933 cites W2725291011 @default.
• W2892287933 cites W2726705819 @default.
• W2892287933 cites W2781627234 @default.
• W2892287933 cites W2789775111 @default.
• W2892287933 cites W3005892601 @default.
• W2892287933 cites W3099303125 @default.
• W2892287933 cites W3100856233 @default.
• W2892287933 cites W3103687870 @default.
• W2892287933 doi "https://doi.org/10.1039/c8sc03041c" @default.
• W2892287933 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6237109" @default.
• W2892287933 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30542548" @default.
• W2892287933 hasPublicationYear "2018" @default.
• W2892287933 type Work @default.
• W2892287933 sameAs 2892287933 @default.
• W2892287933 citedByCount "33" @default.
• W2892287933 countsByYear W28922879332019 @default.
• W2892287933 countsByYear W28922879332020 @default.
• W2892287933 countsByYear W28922879332021 @default.
• W2892287933 countsByYear W28922879332022 @default.
• W2892287933 countsByYear W28922879332023 @default.
• W2892287933 crossrefType "journal-article" @default.
• W2892287933 hasAuthorship W2892287933A5024054901 @default.
• W2892287933 hasAuthorship W2892287933A5029027689 @default.
• W2892287933 hasAuthorship W2892287933A5030029130 @default.
• W2892287933 hasAuthorship W2892287933A5087412983 @default.
• W2892287933 hasBestOaLocation W28922879331 @default.
• W2892287933 hasConcept C112887158 @default.
• W2892287933 hasConcept C121332964 @default.
• W2892287933 hasConcept C121864883 @default.
• W2892287933 hasConcept C145148216 @default.
• W2892287933 hasConcept C147597530 @default.
• W2892287933 hasConcept C159467904 @default.
• W2892287933 hasConcept C17744445 @default.
• W2892287933 hasConcept C178790620 @default.
• W2892287933 hasConcept C185592680 @default.
• W2892287933 hasConcept C199539241 @default.
• W2892287933 hasConcept C22994065 @default.
• W2892287933 hasConcept C2776359362 @default.
• W2892287933 hasConcept C2776712067 @default.
• W2892287933 hasConcept C2779546866 @default.
• W2892287933 hasConcept C30095370 @default.
• W2892287933 hasConcept C32891209 @default.
• W2892287933 hasConcept C32909587 @default.
• W2892287933 hasConcept C41008148 @default.
• W2892287933 hasConcept C535169671 @default.
• W2892287933 hasConcept C59593255 @default.
• W2892287933 hasConcept C62520636 @default.
• W2892287933 hasConcept C84114770 @default.

• next