FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1971730178> ?p ?o ?g. }

• W1971730178 endingPage "178" @default.
• W1971730178 startingPage "161" @default.
• W1971730178 abstract "Free energies of hydration (FEH) have been computed for 13 neutral and nine ionic species as a difference of theoretically calculated Gibbs free energies in solution and in the gas phase. In-solution calculations have been performed using both SCIPCM and PCM polarizable continuum models at the density functional theory (DFT)/B3LYP and ab initio Hartree–Fock levels with two basis sets (6-31G* and 6-311++G**). Good linear correlation has been obtained for calculated and experimental gas-phase dipole moments, with an increase by ∼30% upon solvation due to solute polarization. The geometry distortion in solution turns out to be small, whereas solute polarization energies are up to 3 kcal/mol for neutral molecules. Calculation of free energies of hydration with PCM provides a balanced set of values with 6-31G* and 6-311++G** basis sets for neutral molecules and ionic species, respectively. Explicit solvent calculations within Monte Carlo simulations applying free energy perturbation methods have been considered for 12 neutral molecules. Four different partial atomic charge sets have been studied, obtained by a fit to the gas-phase and in-solution molecular electrostatic potentials at in-solution optimized geometries. Calculated FEH values depend on the charge set and the atom model used. Results indicate a preference for the all-atom model and partial charges obtained by a fit to the molecular electrostatic potential of the solute computed at the SCIPCM/B3LYP/6-31G* level. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
• W1971730178 created "2016-06-24" @default.
• W1971730178 creator A5007704391 @default.
• W1971730178 creator A5055314609 @default.
• W1971730178 creator A5064012236 @default.
• W1971730178 date "2004-01-01" @default.
• W1971730178 modified "2023-09-26" @default.
• W1971730178 title "Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules" @default.
• W1971730178 cites W1625910593 @default.
• W1971730178 cites W1963737263 @default.
• W1971730178 cites W1964017432 @default.
• W1971730178 cites W1965621253 @default.
• W1971730178 cites W1970264117 @default.
• W1971730178 cites W1970949247 @default.
• W1971730178 cites W1976499671 @default.
• W1971730178 cites W1976766429 @default.
• W1971730178 cites W1980098731 @default.
• W1971730178 cites W1985292190 @default.
• W1971730178 cites W1988981073 @default.
• W1971730178 cites W1995042715 @default.
• W1971730178 cites W2002832239 @default.
• W1971730178 cites W2011920605 @default.
• W1971730178 cites W2013158383 @default.
• W1971730178 cites W2013386232 @default.
• W1971730178 cites W2013754612 @default.
• W1971730178 cites W2021502908 @default.
• W1971730178 cites W2023028199 @default.
• W1971730178 cites W2023271753 @default.
• W1971730178 cites W2023585673 @default.
• W1971730178 cites W2026467865 @default.
• W1971730178 cites W2028737982 @default.
• W1971730178 cites W2033869281 @default.
• W1971730178 cites W2037295961 @default.
• W1971730178 cites W2041189078 @default.
• W1971730178 cites W2047730466 @default.
• W1971730178 cites W2047907057 @default.
• W1971730178 cites W2050470003 @default.
• W1971730178 cites W2051381895 @default.
• W1971730178 cites W2058777775 @default.
• W1971730178 cites W2060671473 @default.
• W1971730178 cites W2065756075 @default.
• W1971730178 cites W2069949563 @default.
• W1971730178 cites W2070385041 @default.
• W1971730178 cites W2073714240 @default.
• W1971730178 cites W2073775843 @default.
• W1971730178 cites W2074980249 @default.
• W1971730178 cites W2091124491 @default.
• W1971730178 cites W2091305440 @default.
• W1971730178 cites W2092788941 @default.
• W1971730178 cites W2092956715 @default.
• W1971730178 cites W2095474273 @default.
• W1971730178 cites W2113056427 @default.
• W1971730178 cites W2121989127 @default.
• W1971730178 cites W2134427214 @default.
• W1971730178 cites W2139132850 @default.
• W1971730178 cites W2143981217 @default.
• W1971730178 cites W2149469850 @default.
• W1971730178 cites W2151334055 @default.
• W1971730178 cites W2164168511 @default.
• W1971730178 cites W2951129267 @default.
• W1971730178 cites W4239690174 @default.
• W1971730178 doi "https://doi.org/10.1002/qua.20117" @default.
• W1971730178 hasPublicationYear "2004" @default.
• W1971730178 type Work @default.
• W1971730178 sameAs 1971730178 @default.
• W1971730178 citedByCount "15" @default.
• W1971730178 countsByYear W19717301782015 @default.
• W1971730178 countsByYear W19717301782017 @default.
• W1971730178 countsByYear W19717301782021 @default.
• W1971730178 crossrefType "journal-article" @default.
• W1971730178 hasAuthorship W1971730178A5007704391 @default.
• W1971730178 hasAuthorship W1971730178A5055314609 @default.
• W1971730178 hasAuthorship W1971730178A5064012236 @default.
• W1971730178 hasConcept C121332964 @default.
• W1971730178 hasConcept C12892243 @default.
• W1971730178 hasConcept C139287275 @default.
• W1971730178 hasConcept C145148216 @default.
• W1971730178 hasConcept C147597530 @default.
• W1971730178 hasConcept C148093993 @default.
• W1971730178 hasConcept C152365726 @default.
• W1971730178 hasConcept C173523689 @default.
• W1971730178 hasConcept C178790620 @default.
• W1971730178 hasConcept C185592680 @default.
• W1971730178 hasConcept C2182769 @default.
• W1971730178 hasConcept C2776122248 @default.
• W1971730178 hasConcept C2781442258 @default.
• W1971730178 hasConcept C32909587 @default.
• W1971730178 hasConcept C41999313 @default.
• W1971730178 hasConcept C65956243 @default.
• W1971730178 hasConcept C97355855 @default.
• W1971730178 hasConceptScore W1971730178C121332964 @default.
• W1971730178 hasConceptScore W1971730178C12892243 @default.
• W1971730178 hasConceptScore W1971730178C139287275 @default.
• W1971730178 hasConceptScore W1971730178C145148216 @default.
• W1971730178 hasConceptScore W1971730178C147597530 @default.
• W1971730178 hasConceptScore W1971730178C148093993 @default.
• W1971730178 hasConceptScore W1971730178C152365726 @default.
• W1971730178 hasConceptScore W1971730178C173523689 @default.

• next