Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383889969> ?p ?o ?g. }
- W4383889969 endingPage "19890" @default.
- W4383889969 startingPage "19882" @default.
- W4383889969 abstract "We employ polarizable molecular dynamics simulations with the newly developed FFGenOpt parametrization tool to reproduce IR spectra of several ionic liquid cations and anions in the gas phase. Our results show that polarizable force fields in the bulk phase provide a reasonable compromise between computational effort and accuracy for investigating IR spectra when treating the transition from gas to liquid phase carefully. Although collectivity seems to play only a minor role, the liquid phase not only changes the electrostatic environment of the molecules but also introduces friction and intermolecular interactions altering the IR spectrum significantly. In addition to the classical force field approach, we also tested if the additional computational effort of machine learning potentials justifies their application in reproducing IR spectra. However, the main purpose of this work is to improve the quality of polarizable force fields concerning vibrations and not the prediction of IR spectra which can be better done with quantum-mechanical cluster approaches." @default.
- W4383889969 created "2023-07-12" @default.
- W4383889969 creator A5001216309 @default.
- W4383889969 creator A5016576454 @default.
- W4383889969 creator A5049898497 @default.
- W4383889969 creator A5051733992 @default.
- W4383889969 creator A5062255297 @default.
- W4383889969 creator A5092444937 @default.
- W4383889969 date "2023-01-01" @default.
- W4383889969 modified "2023-09-26" @default.
- W4383889969 title "Force field refinement for reproducing experimental infrared spectra of ionic liquids" @default.
- W4383889969 cites W1965807944 @default.
- W4383889969 cites W1967831304 @default.
- W4383889969 cites W1972295548 @default.
- W4383889969 cites W1976828803 @default.
- W4383889969 cites W1982479518 @default.
- W4383889969 cites W1983223671 @default.
- W4383889969 cites W1991238097 @default.
- W4383889969 cites W1996384061 @default.
- W4383889969 cites W1997109091 @default.
- W4383889969 cites W2000688419 @default.
- W4383889969 cites W2000860618 @default.
- W4383889969 cites W2003949305 @default.
- W4383889969 cites W2005291644 @default.
- W4383889969 cites W2007377147 @default.
- W4383889969 cites W2009839234 @default.
- W4383889969 cites W2023723462 @default.
- W4383889969 cites W2026317056 @default.
- W4383889969 cites W2045894869 @default.
- W4383889969 cites W2046527774 @default.
- W4383889969 cites W2064838673 @default.
- W4383889969 cites W2072763333 @default.
- W4383889969 cites W2074034670 @default.
- W4383889969 cites W2076147462 @default.
- W4383889969 cites W2085875705 @default.
- W4383889969 cites W2107950826 @default.
- W4383889969 cites W2115768460 @default.
- W4383889969 cites W2132262459 @default.
- W4383889969 cites W2150930052 @default.
- W4383889969 cites W2170711116 @default.
- W4383889969 cites W2173020585 @default.
- W4383889969 cites W2222512263 @default.
- W4383889969 cites W2234824496 @default.
- W4383889969 cites W2323439927 @default.
- W4383889969 cites W2404781589 @default.
- W4383889969 cites W2592884795 @default.
- W4383889969 cites W2609274865 @default.
- W4383889969 cites W2895157296 @default.
- W4383889969 cites W2896970029 @default.
- W4383889969 cites W2898021236 @default.
- W4383889969 cites W2912730433 @default.
- W4383889969 cites W2938659371 @default.
- W4383889969 cites W2946873322 @default.
- W4383889969 cites W2949223833 @default.
- W4383889969 cites W2964268718 @default.
- W4383889969 cites W3012117551 @default.
- W4383889969 cites W3014180136 @default.
- W4383889969 cites W3024385728 @default.
- W4383889969 cites W3034390843 @default.
- W4383889969 cites W3109230444 @default.
- W4383889969 cites W3112486628 @default.
- W4383889969 cites W3158254543 @default.
- W4383889969 cites W3170387654 @default.
- W4383889969 cites W3180158969 @default.
- W4383889969 cites W3216504884 @default.
- W4383889969 cites W3216822683 @default.
- W4383889969 cites W4221128941 @default.
- W4383889969 cites W4283660042 @default.
- W4383889969 doi "https://doi.org/10.1039/d3cp00932g" @default.
- W4383889969 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37455677" @default.
- W4383889969 hasPublicationYear "2023" @default.
- W4383889969 type Work @default.
- W4383889969 citedByCount "0" @default.
- W4383889969 crossrefType "journal-article" @default.
- W4383889969 hasAuthorship W4383889969A5001216309 @default.
- W4383889969 hasAuthorship W4383889969A5016576454 @default.
- W4383889969 hasAuthorship W4383889969A5049898497 @default.
- W4383889969 hasAuthorship W4383889969A5051733992 @default.
- W4383889969 hasAuthorship W4383889969A5062255297 @default.
- W4383889969 hasAuthorship W4383889969A5092444937 @default.
- W4383889969 hasBestOaLocation W43838899691 @default.
- W4383889969 hasConcept C10803110 @default.
- W4383889969 hasConcept C120665830 @default.
- W4383889969 hasConcept C121332964 @default.
- W4383889969 hasConcept C139287275 @default.
- W4383889969 hasConcept C145148216 @default.
- W4383889969 hasConcept C147597530 @default.
- W4383889969 hasConcept C153642686 @default.
- W4383889969 hasConcept C154881586 @default.
- W4383889969 hasConcept C158355884 @default.
- W4383889969 hasConcept C159467904 @default.
- W4383889969 hasConcept C161790260 @default.
- W4383889969 hasConcept C164866538 @default.
- W4383889969 hasConcept C166950319 @default.
- W4383889969 hasConcept C178790620 @default.
- W4383889969 hasConcept C185592680 @default.
- W4383889969 hasConcept C199360897 @default.
- W4383889969 hasConcept C202444582 @default.