FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2068305035> ?p ?o ?g. }

• W2068305035 endingPage "562" @default.
• W2068305035 startingPage "553" @default.
• W2068305035 abstract "The present work proposes the application of a genetic algorithm (GA) for determining global minima to be used as seeds for a higher level ab initio method analysis such as density function theory (DFT). Water clusters ((H2O)n (2 ⩽ n ⩽ 13)) are used as a test case and for the initial guesses four empirical potentials (TIP3P, TIP4P, TIP5P and ST2) were considered for the GA calculations. Two types of analysis were performed namely rigid (DFT_RM) and non rigid (DFT_NRM) molecules for the corresponding structures and energies. For the DFT analysis, the PBE exchange correlation functional and the large basis set A-PVTZ have been used. All structures and their respective energies calculated through the GA method, DFT_RM and DFT_NRM are compared and discussed. The proposed methodology showed to be very efficient in order to have quasi accurate global minima on the level of ab initio calculations and the data are discussed in the light of previously published results with particular attention to ((H2O)n (2 ⩽ n ⩽ 13)) clusters. The results suggest that the stabilization energy error for the empirical potentials used are additive with respect to the cluster size, roughly 0.5 kcal mol−1 per water molecule after ZPE correction. Finally, the approach of using GA/empirical potential structures as starting point for ab initio optimization methods showed to be a computationally manageable strategy to explore the potential energy surface of large systems at quantum level. In conclusion, this work proposes an alternative approach to accurately study properties of larger systems in a very efficient manner." @default.
• W2068305035 created "2016-06-24" @default.
• W2068305035 creator A5000172978 @default.
• W2068305035 creator A5014342931 @default.
• W2068305035 creator A5029999611 @default.
• W2068305035 date "2006-04-01" @default.
• W2068305035 modified "2023-09-27" @default.
• W2068305035 title "An approach based on genetic algorithms and DFT for studying clusters: (H2O)n (2⩽n⩽13) cluster analysis" @default.
• W2068305035 cites W111042731 @default.
• W2068305035 cites W1965435342 @default.
• W2068305035 cites W1970906572 @default.
• W2068305035 cites W1971179163 @default.
• W2068305035 cites W1973503398 @default.
• W2068305035 cites W1976499671 @default.
• W2068305035 cites W1976831171 @default.
• W2068305035 cites W1977484831 @default.
• W2068305035 cites W1978015730 @default.
• W2068305035 cites W1978386204 @default.
• W2068305035 cites W1981368803 @default.
• W2068305035 cites W1983039252 @default.
• W2068305035 cites W1983160087 @default.
• W2068305035 cites W1984862742 @default.
• W2068305035 cites W1987733326 @default.
• W2068305035 cites W1988338043 @default.
• W2068305035 cites W1991090501 @default.
• W2068305035 cites W1993299482 @default.
• W2068305035 cites W1996649201 @default.
• W2068305035 cites W1999738371 @default.
• W2068305035 cites W2000635682 @default.
• W2068305035 cites W2005136695 @default.
• W2068305035 cites W2009049487 @default.
• W2068305035 cites W2011398297 @default.
• W2068305035 cites W2011426565 @default.
• W2068305035 cites W2016476151 @default.
• W2068305035 cites W2020124883 @default.
• W2068305035 cites W2029729798 @default.
• W2068305035 cites W2030929351 @default.
• W2068305035 cites W2031821825 @default.
• W2068305035 cites W2037915813 @default.
• W2068305035 cites W2038210983 @default.
• W2068305035 cites W2041224837 @default.
• W2068305035 cites W2042699329 @default.
• W2068305035 cites W2044578393 @default.
• W2068305035 cites W2045843911 @default.
• W2068305035 cites W2045845830 @default.
• W2068305035 cites W2047764434 @default.
• W2068305035 cites W2056641273 @default.
• W2068305035 cites W2058676735 @default.
• W2068305035 cites W2063083555 @default.
• W2068305035 cites W2063566517 @default.
• W2068305035 cites W2068888033 @default.
• W2068305035 cites W2069206975 @default.
• W2068305035 cites W2078146328 @default.
• W2068305035 cites W2078409719 @default.
• W2068305035 cites W2081555175 @default.
• W2068305035 cites W2085132470 @default.
• W2068305035 cites W2087596773 @default.
• W2068305035 cites W2088001870 @default.
• W2068305035 cites W2103111465 @default.
• W2068305035 cites W2117000100 @default.
• W2068305035 cites W2125708723 @default.
• W2068305035 cites W2127829101 @default.
• W2068305035 cites W2162901683 @default.
• W2068305035 cites W2167435874 @default.
• W2068305035 cites W2332803832 @default.
• W2068305035 cites W2338028863 @default.
• W2068305035 cites W2951429737 @default.
• W2068305035 cites W343086395 @default.
• W2068305035 cites W4247315118 @default.
• W2068305035 doi "https://doi.org/10.1016/j.chemphys.2005.10.034" @default.
• W2068305035 hasPublicationYear "2006" @default.
• W2068305035 type Work @default.
• W2068305035 sameAs 2068305035 @default.
• W2068305035 citedByCount "18" @default.
• W2068305035 countsByYear W20683050352012 @default.
• W2068305035 countsByYear W20683050352013 @default.
• W2068305035 countsByYear W20683050352017 @default.
• W2068305035 countsByYear W20683050352018 @default.
• W2068305035 countsByYear W20683050352019 @default.
• W2068305035 crossrefType "journal-article" @default.
• W2068305035 hasAuthorship W2068305035A5000172978 @default.
• W2068305035 hasAuthorship W2068305035A5014342931 @default.
• W2068305035 hasAuthorship W2068305035A5029999611 @default.
• W2068305035 hasConcept C11413529 @default.
• W2068305035 hasConcept C121332964 @default.
• W2068305035 hasConcept C121864883 @default.
• W2068305035 hasConcept C125277925 @default.
• W2068305035 hasConcept C134306372 @default.
• W2068305035 hasConcept C147597530 @default.
• W2068305035 hasConcept C14961307 @default.
• W2068305035 hasConcept C152365726 @default.
• W2068305035 hasConcept C164866538 @default.
• W2068305035 hasConcept C178790620 @default.
• W2068305035 hasConcept C185592680 @default.
• W2068305035 hasConcept C186633575 @default.
• W2068305035 hasConcept C18762648 @default.
• W2068305035 hasConcept C19637589 @default.
• W2068305035 hasConcept C199360897 @default.

• next