FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085989346> ?p ?o ?g. }

• W2085989346 endingPage "5290" @default.
• W2085989346 startingPage "5281" @default.
• W2085989346 abstract "A polarizable model potential (PMP) function for methanol and three ions (Cl-, Na+, and Mg2+) is developed on the basis of high-level ab initio molecular orbital calculations (MP2/6-311++G(2d,2p)). The PMP function consists of Coulomb, polarization, and Lennard-Jones terms. The permanent partial charge parameters of the Coulomb term, and the multicenter polarizability parameters of the polarization term, are determined by using electrostatic potential optimization, and polarizable one-electron potential (POP) optimization, respectively. The Lennard-Jones parameters are adjusted to reproduce the ab initio potential energy surfaces of methanol dimer and ion−methanol complexes. The PMP function using the final parameters reproduced well the ab initio energy surfaces of methanol dimer, ion−methanol, and methanol−ion−methanol systems. The root-mean-square (rms) deviations of ion−methanol systems having various conformations are only 10−12% of the ab initio interaction energies. The electron density changes by the complex formations were reproduced well. The rms deviations are 1−2% of the surface electrostatic potentials. The interaction energies of each classical term were compared with the corresponding terms derived from an ab initio energy decomposition analysis (EDA). The Coulomb and polarization energy reproduced well the electrostatic and induction energy of EDA, respectively. The Lennard-Jones energy reproduced well the sum of EDA exchange repulsion energy, dispersion energy, and deformation energy. In the PMP function, most many-body effects can be adequately evaluated by the introduction of multicenter polarizabilities determined from the POP optimization." @default.
• W2085989346 created "2016-06-24" @default.
• W2085989346 creator A5071957153 @default.
• W2085989346 date "2000-05-13" @default.
• W2085989346 modified "2023-09-27" @default.
• W2085989346 title "Polarizable Model Potential Function for Ion−Methanol Systems" @default.
• W2085989346 cites W1491824558 @default.
• W2085989346 cites W1963984562 @default.
• W2085989346 cites W1969134901 @default.
• W2085989346 cites W1976161355 @default.
• W2085989346 cites W1976499671 @default.
• W2085989346 cites W1976753573 @default.
• W2085989346 cites W1977784941 @default.
• W2085989346 cites W1978180097 @default.
• W2085989346 cites W1979046104 @default.
• W2085989346 cites W1982080208 @default.
• W2085989346 cites W1987297119 @default.
• W2085989346 cites W1990513268 @default.
• W2085989346 cites W1992057007 @default.
• W2085989346 cites W1993124139 @default.
• W2085989346 cites W1993299482 @default.
• W2085989346 cites W1993629105 @default.
• W2085989346 cites W1994030670 @default.
• W2085989346 cites W1996408020 @default.
• W2085989346 cites W2000995128 @default.
• W2085989346 cites W2003348801 @default.
• W2085989346 cites W2003401677 @default.
• W2085989346 cites W2007935247 @default.
• W2085989346 cites W2009617781 @default.
• W2085989346 cites W2015107422 @default.
• W2085989346 cites W2019951784 @default.
• W2085989346 cites W2020736432 @default.
• W2085989346 cites W2021958263 @default.
• W2085989346 cites W2028194591 @default.
• W2085989346 cites W2031107710 @default.
• W2085989346 cites W2031523344 @default.
• W2085989346 cites W2038048798 @default.
• W2085989346 cites W2039741320 @default.
• W2085989346 cites W2041189078 @default.
• W2085989346 cites W2046740468 @default.
• W2085989346 cites W2047514068 @default.
• W2085989346 cites W2048084856 @default.
• W2085989346 cites W2054160223 @default.
• W2085989346 cites W2057471697 @default.
• W2085989346 cites W2057554431 @default.
• W2085989346 cites W2063187261 @default.
• W2085989346 cites W2065872217 @default.
• W2085989346 cites W2069222474 @default.
• W2085989346 cites W2073851238 @default.
• W2085989346 cites W2075638546 @default.
• W2085989346 cites W2078118504 @default.
• W2085989346 cites W2079541261 @default.
• W2085989346 cites W2086614650 @default.
• W2085989346 cites W2090285118 @default.
• W2085989346 cites W2094125972 @default.
• W2085989346 cites W2107029002 @default.
• W2085989346 cites W2110300847 @default.
• W2085989346 cites W2117466061 @default.
• W2085989346 cites W2145065557 @default.
• W2085989346 cites W2155103773 @default.
• W2085989346 cites W2162166182 @default.
• W2085989346 cites W2337120805 @default.
• W2085989346 cites W3104017686 @default.
• W2085989346 cites W4249914948 @default.
• W2085989346 doi "https://doi.org/10.1021/jp993124a" @default.
• W2085989346 hasPublicationYear "2000" @default.
• W2085989346 type Work @default.
• W2085989346 sameAs 2085989346 @default.
• W2085989346 citedByCount "10" @default.
• W2085989346 countsByYear W20859893462022 @default.
• W2085989346 crossrefType "journal-article" @default.
• W2085989346 hasAuthorship W2085989346A5071957153 @default.
• W2085989346 hasConcept C121332964 @default.
• W2085989346 hasConcept C139287275 @default.
• W2085989346 hasConcept C145148216 @default.
• W2085989346 hasConcept C147597530 @default.
• W2085989346 hasConcept C178790620 @default.
• W2085989346 hasConcept C183971685 @default.
• W2085989346 hasConcept C184779094 @default.
• W2085989346 hasConcept C185592680 @default.
• W2085989346 hasConcept C22499117 @default.
• W2085989346 hasConcept C2781442258 @default.
• W2085989346 hasConcept C32909587 @default.
• W2085989346 hasConcept C41999313 @default.
• W2085989346 hasConceptScore W2085989346C121332964 @default.
• W2085989346 hasConceptScore W2085989346C139287275 @default.
• W2085989346 hasConceptScore W2085989346C145148216 @default.
• W2085989346 hasConceptScore W2085989346C147597530 @default.
• W2085989346 hasConceptScore W2085989346C178790620 @default.
• W2085989346 hasConceptScore W2085989346C183971685 @default.
• W2085989346 hasConceptScore W2085989346C184779094 @default.
• W2085989346 hasConceptScore W2085989346C185592680 @default.
• W2085989346 hasConceptScore W2085989346C22499117 @default.
• W2085989346 hasConceptScore W2085989346C2781442258 @default.
• W2085989346 hasConceptScore W2085989346C32909587 @default.
• W2085989346 hasConceptScore W2085989346C41999313 @default.
• W2085989346 hasIssue "22" @default.
• W2085989346 hasLocation W20859893461 @default.

• next