Matches in SemOpenAlex for { <https://semopenalex.org/work/W4379966149> ?p ?o ?g. }
- W4379966149 abstract "Radial distribution functions (RDFs) are widely used in molecular simulation and beyond. Most approaches to computing RDFs require assembling a histogram over inter-particle separation distances. In turn, these histograms require a specific (and generally arbitrary) choice of discretization for bins. We demonstrate that this arbitrary choice for binning can lead to significant and spurious phenomena in several commonplace molecular-simulation analyses that make use of RDFs, such as identifying phase boundaries and generating excess entropy scaling relationships. We show that a straightforward approach (which we term Kernel-Averaging Method to Eliminate Length-Of-Bin Effects) mitigates these issues. This approach is based on systematic and mass-conserving mollification of RDFs using a Gaussian kernel. This technique has several advantages compared to existing methods, including being useful for cases where the original particle kinematic data have not been retained, and the only available data are the RDFs themselves. We also discuss the optimal implementation of this approach in the context of several application areas." @default.
- W4379966149 created "2023-06-10" @default.
- W4379966149 creator A5017150838 @default.
- W4379966149 creator A5089348063 @default.
- W4379966149 date "2023-06-09" @default.
- W4379966149 modified "2023-09-27" @default.
- W4379966149 title "Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions" @default.
- W4379966149 cites W1162292663 @default.
- W4379966149 cites W1963603166 @default.
- W4379966149 cites W1966261415 @default.
- W4379966149 cites W1967498810 @default.
- W4379966149 cites W1973065012 @default.
- W4379966149 cites W1973465476 @default.
- W4379966149 cites W1978735664 @default.
- W4379966149 cites W1981976027 @default.
- W4379966149 cites W1992921903 @default.
- W4379966149 cites W2007898019 @default.
- W4379966149 cites W2023796365 @default.
- W4379966149 cites W2027630368 @default.
- W4379966149 cites W2029775615 @default.
- W4379966149 cites W2031823734 @default.
- W4379966149 cites W2047679388 @default.
- W4379966149 cites W2048907521 @default.
- W4379966149 cites W2049993441 @default.
- W4379966149 cites W2058549653 @default.
- W4379966149 cites W2067046970 @default.
- W4379966149 cites W2069020778 @default.
- W4379966149 cites W2072671962 @default.
- W4379966149 cites W2077067709 @default.
- W4379966149 cites W2088905004 @default.
- W4379966149 cites W2089651182 @default.
- W4379966149 cites W2096529920 @default.
- W4379966149 cites W2097561843 @default.
- W4379966149 cites W2107929933 @default.
- W4379966149 cites W2142372776 @default.
- W4379966149 cites W2325623224 @default.
- W4379966149 cites W2466170094 @default.
- W4379966149 cites W2529666757 @default.
- W4379966149 cites W2561322365 @default.
- W4379966149 cites W2597680147 @default.
- W4379966149 cites W2740410710 @default.
- W4379966149 cites W2752494128 @default.
- W4379966149 cites W2765457882 @default.
- W4379966149 cites W2901484621 @default.
- W4379966149 cites W2902074020 @default.
- W4379966149 cites W2913600782 @default.
- W4379966149 cites W2949729322 @default.
- W4379966149 cites W2987682252 @default.
- W4379966149 cites W2992124685 @default.
- W4379966149 cites W3013501424 @default.
- W4379966149 cites W3081307347 @default.
- W4379966149 cites W3083901213 @default.
- W4379966149 cites W3089361675 @default.
- W4379966149 cites W3099411952 @default.
- W4379966149 cites W3099533788 @default.
- W4379966149 cites W3102909152 @default.
- W4379966149 cites W3104779141 @default.
- W4379966149 cites W3156028900 @default.
- W4379966149 cites W3201073812 @default.
- W4379966149 cites W3206524232 @default.
- W4379966149 cites W3213327473 @default.
- W4379966149 cites W4220844250 @default.
- W4379966149 cites W4281675531 @default.
- W4379966149 cites W4311692022 @default.
- W4379966149 doi "https://doi.org/10.1063/5.0138068" @default.
- W4379966149 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37293961" @default.
- W4379966149 hasPublicationYear "2023" @default.
- W4379966149 type Work @default.
- W4379966149 citedByCount "0" @default.
- W4379966149 crossrefType "journal-article" @default.
- W4379966149 hasAuthorship W4379966149A5017150838 @default.
- W4379966149 hasAuthorship W4379966149A5089348063 @default.
- W4379966149 hasConcept C11413529 @default.
- W4379966149 hasConcept C114614502 @default.
- W4379966149 hasConcept C115961682 @default.
- W4379966149 hasConcept C119857082 @default.
- W4379966149 hasConcept C121332964 @default.
- W4379966149 hasConcept C121864883 @default.
- W4379966149 hasConcept C134306372 @default.
- W4379966149 hasConcept C154945302 @default.
- W4379966149 hasConcept C156273044 @default.
- W4379966149 hasConcept C163716315 @default.
- W4379966149 hasConcept C33923547 @default.
- W4379966149 hasConcept C41008148 @default.
- W4379966149 hasConcept C53533937 @default.
- W4379966149 hasConcept C62520636 @default.
- W4379966149 hasConcept C73000952 @default.
- W4379966149 hasConcept C74193536 @default.
- W4379966149 hasConcept C97256817 @default.
- W4379966149 hasConceptScore W4379966149C11413529 @default.
- W4379966149 hasConceptScore W4379966149C114614502 @default.
- W4379966149 hasConceptScore W4379966149C115961682 @default.
- W4379966149 hasConceptScore W4379966149C119857082 @default.
- W4379966149 hasConceptScore W4379966149C121332964 @default.
- W4379966149 hasConceptScore W4379966149C121864883 @default.
- W4379966149 hasConceptScore W4379966149C134306372 @default.
- W4379966149 hasConceptScore W4379966149C154945302 @default.
- W4379966149 hasConceptScore W4379966149C156273044 @default.
- W4379966149 hasConceptScore W4379966149C163716315 @default.
- W4379966149 hasConceptScore W4379966149C33923547 @default.