FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3111151401> ?p ?o ?g. }

• W3111151401 abstract "We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the ground and the excited OH stretch vibrational states in protonated glycine molecule [C. Aieta et. al. Nat. Commun. 11, 4348 (2020)]. Here, we first validate and discuss in detail the features of the method on a benchmark water molecule. Then, we apply it to calculate on-the-fly the ab initio anharmonic nuclear densities in correspondence of the fundamental transitions of NH and CH stretches in protonated glycine. We show how we can gain both qualitative and quantitative physical insight by inspection of different one-nucleus densities and assign a character to spectroscopic absorption peaks using the expansion of vibrational states in terms of harmonic basis functions. The visualization of the nuclear vibrations in a purely quantum picture allows us to observe and quantify the effects of anharmonicity on the molecular structure, and to exploit the effect of IR excitations on specific bonds or functional groups, beyond the harmonic approximation. We also calculate the quantum probability distribution of bond-lengths, angles and dihedrals of the molecule. Notably, we observe how in the case of one type of fundamental NH stretching the typical harmonic nodal pattern is absent in the anharmonic distribution." @default.
• W3111151401 created "2020-12-21" @default.
• W3111151401 creator A5010596820 @default.
• W3111151401 creator A5016355927 @default.
• W3111151401 creator A5024054901 @default.
• W3111151401 creator A5088711774 @default.
• W3111151401 date "2020-12-07" @default.
• W3111151401 modified "2023-10-18" @default.
• W3111151401 title "Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics" @default.
• W3111151401 cites W1562976195 @default.
• W3111151401 cites W1660541707 @default.
• W3111151401 cites W1964443055 @default.
• W3111151401 cites W1965092590 @default.
• W3111151401 cites W1965612527 @default.
• W3111151401 cites W1966048890 @default.
• W3111151401 cites W1973257635 @default.
• W3111151401 cites W1973620669 @default.
• W3111151401 cites W1980980567 @default.
• W3111151401 cites W1983194707 @default.
• W3111151401 cites W1986504178 @default.
• W3111151401 cites W1987706372 @default.
• W3111151401 cites W1991430032 @default.
• W3111151401 cites W1997220795 @default.
• W3111151401 cites W2000176312 @default.
• W3111151401 cites W2003911256 @default.
• W3111151401 cites W2008159772 @default.
• W3111151401 cites W2014067116 @default.
• W3111151401 cites W2015006836 @default.
• W3111151401 cites W2017965567 @default.
• W3111151401 cites W2020951437 @default.
• W3111151401 cites W2027077932 @default.
• W3111151401 cites W2028462664 @default.
• W3111151401 cites W2029464997 @default.
• W3111151401 cites W2029667189 @default.
• W3111151401 cites W2031311205 @default.
• W3111151401 cites W2032360408 @default.
• W3111151401 cites W2044854635 @default.
• W3111151401 cites W2055774868 @default.
• W3111151401 cites W2061716734 @default.
• W3111151401 cites W2069553254 @default.
• W3111151401 cites W2072780962 @default.
• W3111151401 cites W2073859217 @default.
• W3111151401 cites W2075108683 @default.
• W3111151401 cites W2084471213 @default.
• W3111151401 cites W2088201394 @default.
• W3111151401 cites W2097360929 @default.
• W3111151401 cites W2107053834 @default.
• W3111151401 cites W2123969193 @default.
• W3111151401 cites W2139900290 @default.
• W3111151401 cites W2140381480 @default.
• W3111151401 cites W2145903703 @default.
• W3111151401 cites W2153536282 @default.
• W3111151401 cites W2175185382 @default.
• W3111151401 cites W2177656480 @default.
• W3111151401 cites W2178012479 @default.
• W3111151401 cites W218766681 @default.
• W3111151401 cites W2266075419 @default.
• W3111151401 cites W2291400758 @default.
• W3111151401 cites W2300467340 @default.
• W3111151401 cites W2559352357 @default.
• W3111151401 cites W2591476037 @default.
• W3111151401 cites W2611172562 @default.
• W3111151401 cites W2612648042 @default.
• W3111151401 cites W2726705819 @default.
• W3111151401 cites W2740491624 @default.
• W3111151401 cites W2778159014 @default.
• W3111151401 cites W2789775111 @default.
• W3111151401 cites W2802538068 @default.
• W3111151401 cites W2803600528 @default.
• W3111151401 cites W2837803169 @default.
• W3111151401 cites W2892287933 @default.
• W3111151401 cites W2904936090 @default.
• W3111151401 cites W2908779306 @default.
• W3111151401 cites W2935271152 @default.
• W3111151401 cites W2947200653 @default.
• W3111151401 cites W2951906709 @default.
• W3111151401 cites W2954594295 @default.
• W3111151401 cites W2965772149 @default.
• W3111151401 cites W2966136398 @default.
• W3111151401 cites W2997652915 @default.
• W3111151401 cites W3011579763 @default.
• W3111151401 cites W3021966041 @default.
• W3111151401 cites W3028534270 @default.
• W3111151401 cites W3073464688 @default.
• W3111151401 cites W3081901204 @default.
• W3111151401 cites W3098139540 @default.
• W3111151401 cites W3099303125 @default.
• W3111151401 cites W3100788897 @default.
• W3111151401 cites W3100856233 @default.
• W3111151401 cites W3102401647 @default.
• W3111151401 cites W3103454759 @default.
• W3111151401 cites W3104681245 @default.
• W3111151401 cites W3104965266 @default.
• W3111151401 cites W3123588528 @default.
• W3111151401 doi "https://doi.org/10.1063/5.0031391" @default.
• W3111151401 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33291909" @default.
• W3111151401 hasPublicationYear "2020" @default.
• W3111151401 type Work @default.
• W3111151401 sameAs 3111151401 @default.
• W3111151401 citedByCount "13" @default.

• next