FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2051979940> ?p ?o ?g. }

• W2051979940 endingPage "13641" @default.
• W2051979940 startingPage "13633" @default.
• W2051979940 abstract "Computer simulation results are presented for an atomistic pair potential model of 1,4-dioxane which takes into account molecular flexibility. The model has been conceived to be applied to the study of solvatochromism and solvation dynamics in the presence of the polar probe coumarin C153. Computer simulations on the pure liquid have produced thermodynamical, structural, and dynamical data in good agreement with available experimental measures. This constitutes a valuable test of the 1,4-dioxane all-atom model employed. The study of solute−solvent interactions for C153 in 1,4-dioxane has been motivated by the aim of casting light, through simulations, on the interesting experimental findings according to which such a solvent behaves as a “polar” solvent with respect to dynamic solvation properties. Molecular dynamics is particularly suitable to model the process and provides an interpretation of the so-called “dioxane anomaly”. An investigation of the structure of the solvation shell and of the dynamics of solvation is presented and discussed. In particular, the satisfactory accordance between simulated and experimental solvation response implies that the simulations give a reliable description of both solute and solvent at a molecular level and reinforces the idea that the explicit inclusion of discrete solvent molecules is needed for a realistic treatment of solvation phenomena in which the local structure of the liquid plays a key role." @default.
• W2051979940 created "2016-06-24" @default.
• W2051979940 creator A5036641845 @default.
• W2051979940 creator A5053040631 @default.
• W2051979940 creator A5056886694 @default.
• W2051979940 date "2006-06-17" @default.
• W2051979940 modified "2023-10-03" @default.
• W2051979940 title "Solvation Dynamics by Computer Simulation: Coumarin C153 in 1,4-Dioxane" @default.
• W2051979940 cites W1963538656 @default.
• W2051979940 cites W1970807298 @default.
• W2051979940 cites W1973856321 @default.
• W2051979940 cites W1974128000 @default.
• W2051979940 cites W1977003870 @default.
• W2051979940 cites W1982414593 @default.
• W2051979940 cites W1985016440 @default.
• W2051979940 cites W1985358849 @default.
• W2051979940 cites W1988297638 @default.
• W2051979940 cites W1991787413 @default.
• W2051979940 cites W1991925926 @default.
• W2051979940 cites W1994055814 @default.
• W2051979940 cites W1995542433 @default.
• W2051979940 cites W2002540339 @default.
• W2051979940 cites W2002595069 @default.
• W2051979940 cites W2005181963 @default.
• W2051979940 cites W2008241402 @default.
• W2051979940 cites W2009222594 @default.
• W2051979940 cites W2010523997 @default.
• W2051979940 cites W2012116438 @default.
• W2051979940 cites W2017216815 @default.
• W2051979940 cites W2044275834 @default.
• W2051979940 cites W2047278297 @default.
• W2051979940 cites W2049905295 @default.
• W2051979940 cites W2051381895 @default.
• W2051979940 cites W2052931761 @default.
• W2051979940 cites W2054603963 @default.
• W2051979940 cites W2054947925 @default.
• W2051979940 cites W2058826742 @default.
• W2051979940 cites W2061627543 @default.
• W2051979940 cites W2066085728 @default.
• W2051979940 cites W2068103812 @default.
• W2051979940 cites W2069643913 @default.
• W2051979940 cites W2073293561 @default.
• W2051979940 cites W2077590460 @default.
• W2051979940 cites W2081811730 @default.
• W2051979940 cites W2087420890 @default.
• W2051979940 cites W2106062711 @default.
• W2051979940 cites W2122199548 @default.
• W2051979940 cites W2326335484 @default.
• W2051979940 cites W2950670526 @default.
• W2051979940 cites W2953369683 @default.
• W2051979940 cites W4246421982 @default.
• W2051979940 doi "https://doi.org/10.1021/jp0616765" @default.
• W2051979940 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16821891" @default.
• W2051979940 hasPublicationYear "2006" @default.
• W2051979940 type Work @default.
• W2051979940 sameAs 2051979940 @default.
• W2051979940 citedByCount "31" @default.
• W2051979940 countsByYear W20519799402012 @default.
• W2051979940 countsByYear W20519799402013 @default.
• W2051979940 countsByYear W20519799402015 @default.
• W2051979940 countsByYear W20519799402016 @default.
• W2051979940 countsByYear W20519799402017 @default.
• W2051979940 countsByYear W20519799402018 @default.
• W2051979940 countsByYear W20519799402019 @default.
• W2051979940 countsByYear W20519799402020 @default.
• W2051979940 countsByYear W20519799402021 @default.
• W2051979940 countsByYear W20519799402022 @default.
• W2051979940 countsByYear W20519799402023 @default.
• W2051979940 crossrefType "journal-article" @default.
• W2051979940 hasAuthorship W2051979940A5036641845 @default.
• W2051979940 hasAuthorship W2051979940A5053040631 @default.
• W2051979940 hasAuthorship W2051979940A5056886694 @default.
• W2051979940 hasConcept C121332964 @default.
• W2051979940 hasConcept C1276947 @default.
• W2051979940 hasConcept C147597530 @default.
• W2051979940 hasConcept C148093993 @default.
• W2051979940 hasConcept C149823470 @default.
• W2051979940 hasConcept C159467904 @default.
• W2051979940 hasConcept C178790620 @default.
• W2051979940 hasConcept C185592680 @default.
• W2051979940 hasConcept C2780457209 @default.
• W2051979940 hasConcept C2780471494 @default.
• W2051979940 hasConcept C29705727 @default.
• W2051979940 hasConcept C32909587 @default.
• W2051979940 hasConcept C59593255 @default.
• W2051979940 hasConcept C64147673 @default.
• W2051979940 hasConcept C67218372 @default.
• W2051979940 hasConceptScore W2051979940C121332964 @default.
• W2051979940 hasConceptScore W2051979940C1276947 @default.
• W2051979940 hasConceptScore W2051979940C147597530 @default.
• W2051979940 hasConceptScore W2051979940C148093993 @default.
• W2051979940 hasConceptScore W2051979940C149823470 @default.
• W2051979940 hasConceptScore W2051979940C159467904 @default.
• W2051979940 hasConceptScore W2051979940C178790620 @default.
• W2051979940 hasConceptScore W2051979940C185592680 @default.
• W2051979940 hasConceptScore W2051979940C2780457209 @default.
• W2051979940 hasConceptScore W2051979940C2780471494 @default.
• W2051979940 hasConceptScore W2051979940C29705727 @default.

• next