Matches in SemOpenAlex for { <https://semopenalex.org/work/W2327674687> ?p ?o ?g. }
- W2327674687 endingPage "597" @default.
- W2327674687 startingPage "585" @default.
- W2327674687 abstract "We present a newly implemented methodology to evaluate vibrational contributions (harmonic and anharmonic) to the optical rotation of solvated systems described by means of the polarizable continuum model (PCM). Proper account of an incomplete solvation regime in the treatment of both the electronic property and the molecular vibrations is considered, as well as the inclusion of cavity field effects. In order to assess the quality of our approach, test calculations on (R)-methyloxirane in various solvents and (S)-N-acetylproline amide in cyclohexane and aqueous solution are presented. The comparison with experimental findings is also shown." @default.
- W2327674687 created "2016-06-24" @default.
- W2327674687 creator A5012931425 @default.
- W2327674687 creator A5051468671 @default.
- W2327674687 creator A5081229473 @default.
- W2327674687 creator A5083221636 @default.
- W2327674687 date "2012-01-27" @default.
- W2327674687 modified "2023-10-03" @default.
- W2327674687 title "Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model" @default.
- W2327674687 cites W1582849918 @default.
- W2327674687 cites W1963737263 @default.
- W2327674687 cites W1966016820 @default.
- W2327674687 cites W1967177826 @default.
- W2327674687 cites W1968060441 @default.
- W2327674687 cites W1968787200 @default.
- W2327674687 cites W1972972249 @default.
- W2327674687 cites W1981331100 @default.
- W2327674687 cites W1982167785 @default.
- W2327674687 cites W1983509888 @default.
- W2327674687 cites W1984614201 @default.
- W2327674687 cites W1987836920 @default.
- W2327674687 cites W1990488990 @default.
- W2327674687 cites W1991372768 @default.
- W2327674687 cites W1991463801 @default.
- W2327674687 cites W1991523967 @default.
- W2327674687 cites W1991999776 @default.
- W2327674687 cites W1994334348 @default.
- W2327674687 cites W1995314659 @default.
- W2327674687 cites W1995794402 @default.
- W2327674687 cites W1997151511 @default.
- W2327674687 cites W1997725714 @default.
- W2327674687 cites W2001662033 @default.
- W2327674687 cites W2010961942 @default.
- W2327674687 cites W2012475466 @default.
- W2327674687 cites W2014526582 @default.
- W2327674687 cites W2018144398 @default.
- W2327674687 cites W2019887434 @default.
- W2327674687 cites W2022111903 @default.
- W2327674687 cites W2023271753 @default.
- W2327674687 cites W2026467865 @default.
- W2327674687 cites W2026982022 @default.
- W2327674687 cites W2027951683 @default.
- W2327674687 cites W2029961407 @default.
- W2327674687 cites W2034765133 @default.
- W2327674687 cites W2035777347 @default.
- W2327674687 cites W2035998662 @default.
- W2327674687 cites W2036877699 @default.
- W2327674687 cites W2037850510 @default.
- W2327674687 cites W2038661820 @default.
- W2327674687 cites W2040067453 @default.
- W2327674687 cites W2043289059 @default.
- W2327674687 cites W2047322640 @default.
- W2327674687 cites W2047741789 @default.
- W2327674687 cites W2048688710 @default.
- W2327674687 cites W2050201914 @default.
- W2327674687 cites W2057881168 @default.
- W2327674687 cites W2061624481 @default.
- W2327674687 cites W2065818669 @default.
- W2327674687 cites W2068581717 @default.
- W2327674687 cites W2074645979 @default.
- W2327674687 cites W2075235319 @default.
- W2327674687 cites W2076356610 @default.
- W2327674687 cites W2077106276 @default.
- W2327674687 cites W2077674982 @default.
- W2327674687 cites W2078245527 @default.
- W2327674687 cites W2078296075 @default.
- W2327674687 cites W2084324186 @default.
- W2327674687 cites W2088864805 @default.
- W2327674687 cites W2090953162 @default.
- W2327674687 cites W2092745664 @default.
- W2327674687 cites W2095474273 @default.
- W2327674687 cites W2097457838 @default.
- W2327674687 cites W2101717721 @default.
- W2327674687 cites W2118281712 @default.
- W2327674687 cites W2136917986 @default.
- W2327674687 cites W2140174287 @default.
- W2327674687 cites W2143981217 @default.
- W2327674687 cites W2144692952 @default.
- W2327674687 cites W2156115804 @default.
- W2327674687 cites W2160665666 @default.
- W2327674687 cites W2168222317 @default.
- W2327674687 cites W2320227236 @default.
- W2327674687 cites W2321445249 @default.
- W2327674687 cites W2326203395 @default.
- W2327674687 cites W2328386932 @default.
- W2327674687 cites W2914218443 @default.
- W2327674687 cites W4211229119 @default.
- W2327674687 doi "https://doi.org/10.1021/ct2008473" @default.
- W2327674687 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26596607" @default.
- W2327674687 hasPublicationYear "2012" @default.
- W2327674687 type Work @default.
- W2327674687 sameAs 2327674687 @default.
- W2327674687 citedByCount "46" @default.
- W2327674687 countsByYear W23276746872012 @default.
- W2327674687 countsByYear W23276746872013 @default.
- W2327674687 countsByYear W23276746872014 @default.
- W2327674687 countsByYear W23276746872015 @default.
- W2327674687 countsByYear W23276746872016 @default.