FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1988846755> ?p ?o ?g. }

• W1988846755 abstract "The solvent effect on the absorption spectra of coumarin 120 (C120) in water was studied utilizing the combined quantum mechanical∕molecular mechanical (QM∕MM) method. In molecular dynamics (MD) simulation, a new sampling scheme was introduced to provide enough samples for both solute and solvent molecules to obtain the average physical properties of the molecules in solution. We sampled the structure of the solute and solvent molecules separately. First, we executed a QM∕MM MD simulation, where we sampled the solute molecule in solution. Next, we chose random solute structures from this simulation and performed classical MD simulation for each chosen solute structure with its geometry fixed. This new scheme allowed us to sample the solute molecule quantum mechanically and sample many solvent structures classically. Excitation energy calculations using the selected samples were carried out by the generalized multiconfigurational perturbation theory. We succeeded in constructing the absorption spectra and realizing the red shift of the absorption spectra found in polar solvents. To understand the motion of C120 in water, we carried out principal component analysis and found that the motion of the methyl group made the largest contribution and the motion of the amino group the second largest. The solvent effect on the absorption spectrum was studied by decomposing it in two components: the effect from the distortion of the solute molecule and the field effect from the solvent molecules. The solvent effect from the solvent molecules shows large contribution to the solvent shift of the peak of the absorption spectrum, while the solvent effect from the solute molecule shows no contribution. The solvent effect from the solute molecule mainly contributes to the broadening of the absorption spectrum. In the solvent effect, the variation in C-C bond length has the largest contribution on the absorption spectrum from the solute molecule. For the solvent effect on the absorption spectrum from the solvent molecules, the solvent structure around the amino group of C120 plays the key role." @default.
• W1988846755 created "2016-06-24" @default.
• W1988846755 creator A5064346698 @default.
• W1988846755 creator A5066943279 @default.
• W1988846755 creator A5091478114 @default.
• W1988846755 date "2011-01-03" @default.
• W1988846755 modified "2023-09-30" @default.
• W1988846755 title "Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study" @default.
• W1988846755 cites W119538510 @default.
• W1988846755 cites W1604460800 @default.
• W1988846755 cites W1967862734 @default.
• W1988846755 cites W1972587586 @default.
• W1988846755 cites W1976499671 @default.
• W1988846755 cites W1978372106 @default.
• W1988846755 cites W1979597051 @default.
• W1988846755 cites W1981355899 @default.
• W1988846755 cites W1981480168 @default.
• W1988846755 cites W1983731524 @default.
• W1988846755 cites W1984019530 @default.
• W1988846755 cites W1986474391 @default.
• W1988846755 cites W1988336950 @default.
• W1988846755 cites W1993319122 @default.
• W1988846755 cites W1995125384 @default.
• W1988846755 cites W1996179806 @default.
• W1988846755 cites W1997318467 @default.
• W1988846755 cites W2000094585 @default.
• W1988846755 cites W2002369178 @default.
• W1988846755 cites W2004303971 @default.
• W1988846755 cites W2005697140 @default.
• W1988846755 cites W2006535007 @default.
• W1988846755 cites W2006725995 @default.
• W1988846755 cites W2009334201 @default.
• W1988846755 cites W2014057163 @default.
• W1988846755 cites W2015419399 @default.
• W1988846755 cites W2022950330 @default.
• W1988846755 cites W2023271753 @default.
• W1988846755 cites W2028198721 @default.
• W1988846755 cites W2031297446 @default.
• W1988846755 cites W2032829851 @default.
• W1988846755 cites W2035751951 @default.
• W1988846755 cites W2037694709 @default.
• W1988846755 cites W2040720150 @default.
• W1988846755 cites W2042135181 @default.
• W1988846755 cites W2045262057 @default.
• W1988846755 cites W2048460019 @default.
• W1988846755 cites W2050394034 @default.
• W1988846755 cites W2054285456 @default.
• W1988846755 cites W2063622499 @default.
• W1988846755 cites W2063718545 @default.
• W1988846755 cites W2065735602 @default.
• W1988846755 cites W2066295915 @default.
• W1988846755 cites W2066948755 @default.
• W1988846755 cites W2067174909 @default.
• W1988846755 cites W2069006374 @default.
• W1988846755 cites W2074824070 @default.
• W1988846755 cites W2081155781 @default.
• W1988846755 cites W2082513319 @default.
• W1988846755 cites W2085809871 @default.
• W1988846755 cites W2086957099 @default.
• W1988846755 cites W2088713131 @default.
• W1988846755 cites W2089092608 @default.
• W1988846755 cites W2094880882 @default.
• W1988846755 cites W2099675565 @default.
• W1988846755 cites W2099696100 @default.
• W1988846755 cites W2114079176 @default.
• W1988846755 cites W2117920513 @default.
• W1988846755 cites W2120901082 @default.
• W1988846755 cites W2132262459 @default.
• W1988846755 cites W2135364889 @default.
• W1988846755 cites W2136913776 @default.
• W1988846755 cites W2137602194 @default.
• W1988846755 cites W2143981217 @default.
• W1988846755 cites W2150980054 @default.
• W1988846755 cites W2150981663 @default.
• W1988846755 cites W2155402015 @default.
• W1988846755 cites W2158790543 @default.
• W1988846755 cites W2167533604 @default.
• W1988846755 cites W2171893485 @default.
• W1988846755 cites W2949426221 @default.
• W1988846755 cites W2949753462 @default.
• W1988846755 cites W2950276413 @default.
• W1988846755 cites W2951251168 @default.
• W1988846755 cites W3105062747 @default.
• W1988846755 cites W4240358975 @default.
• W1988846755 doi "https://doi.org/10.1063/1.3506616" @default.
• W1988846755 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21219001" @default.
• W1988846755 hasPublicationYear "2011" @default.
• W1988846755 type Work @default.
• W1988846755 sameAs 1988846755 @default.
• W1988846755 citedByCount "17" @default.
• W1988846755 countsByYear W19888467552012 @default.
• W1988846755 countsByYear W19888467552013 @default.
• W1988846755 countsByYear W19888467552014 @default.
• W1988846755 countsByYear W19888467552015 @default.
• W1988846755 countsByYear W19888467552016 @default.
• W1988846755 countsByYear W19888467552017 @default.
• W1988846755 countsByYear W19888467552018 @default.
• W1988846755 countsByYear W19888467552019 @default.
• W1988846755 countsByYear W19888467552020 @default.
• W1988846755 countsByYear W19888467552021 @default.

• next