Matches in SemOpenAlex for { <https://semopenalex.org/work/W1996802194> ?p ?o ?g. }
- W1996802194 endingPage "6718" @default.
- W1996802194 startingPage "6706" @default.
- W1996802194 abstract "Six different methods for walking from a minimum on a potential energy surface to a transition structure are tested on the Lennard-Jones surface for a cluster of eight argon atoms. The six methods consist of two Newton–Raphson-type algorithms using augmented Hessians, two methods for following gradient extremals, one following the intrinsic reaction coordinate on the image potential, and a constrained optimization technique. Only if the lowest mode of a given symmetry is followed can these methods locate transition structures in a stable manner. Optimizations along the higher modes display erratic or no convergence. The analysis shows that this is due to two factors: Hessian eigenvectors in general provide a poor direction for the uphill walk, and the presence of bifurcations along the path." @default.
- W1996802194 created "2016-06-24" @default.
- W1996802194 creator A5054634409 @default.
- W1996802194 date "1995-05-01" @default.
- W1996802194 modified "2023-09-23" @default.
- W1996802194 title "Locating transition structures by mode following: A comparison of six methods on the Ar8 Lennard-Jones potential" @default.
- W1996802194 cites W1948480439 @default.
- W1996802194 cites W1966025389 @default.
- W1996802194 cites W1972323103 @default.
- W1996802194 cites W1975319829 @default.
- W1996802194 cites W1976775858 @default.
- W1996802194 cites W1979332585 @default.
- W1996802194 cites W1980016781 @default.
- W1996802194 cites W1980781643 @default.
- W1996802194 cites W1981337885 @default.
- W1996802194 cites W1983374274 @default.
- W1996802194 cites W1985001178 @default.
- W1996802194 cites W1985864737 @default.
- W1996802194 cites W1988675445 @default.
- W1996802194 cites W1992375100 @default.
- W1996802194 cites W1992501317 @default.
- W1996802194 cites W1995060502 @default.
- W1996802194 cites W2000857309 @default.
- W1996802194 cites W2004190589 @default.
- W1996802194 cites W2005056152 @default.
- W1996802194 cites W2006290293 @default.
- W1996802194 cites W2007663400 @default.
- W1996802194 cites W2010404669 @default.
- W1996802194 cites W2013671650 @default.
- W1996802194 cites W2014767176 @default.
- W1996802194 cites W2017485972 @default.
- W1996802194 cites W2020109851 @default.
- W1996802194 cites W2023472866 @default.
- W1996802194 cites W2023868145 @default.
- W1996802194 cites W2024487102 @default.
- W1996802194 cites W2027342717 @default.
- W1996802194 cites W2027718673 @default.
- W1996802194 cites W2027801610 @default.
- W1996802194 cites W2028872616 @default.
- W1996802194 cites W2028993370 @default.
- W1996802194 cites W2032380345 @default.
- W1996802194 cites W2034382532 @default.
- W1996802194 cites W2036559071 @default.
- W1996802194 cites W2039948490 @default.
- W1996802194 cites W2040249893 @default.
- W1996802194 cites W2041748729 @default.
- W1996802194 cites W2041792275 @default.
- W1996802194 cites W2045534854 @default.
- W1996802194 cites W2051114919 @default.
- W1996802194 cites W2054085358 @default.
- W1996802194 cites W2054498139 @default.
- W1996802194 cites W2058883719 @default.
- W1996802194 cites W2059605663 @default.
- W1996802194 cites W2062920273 @default.
- W1996802194 cites W2064467571 @default.
- W1996802194 cites W2068789918 @default.
- W1996802194 cites W2069430316 @default.
- W1996802194 cites W2071911426 @default.
- W1996802194 cites W2072990559 @default.
- W1996802194 cites W2073246783 @default.
- W1996802194 cites W2075961230 @default.
- W1996802194 cites W2079458939 @default.
- W1996802194 cites W2080183275 @default.
- W1996802194 cites W2081159460 @default.
- W1996802194 cites W2084252775 @default.
- W1996802194 cites W2088010696 @default.
- W1996802194 cites W2099428582 @default.
- W1996802194 cites W2109200759 @default.
- W1996802194 cites W2109928268 @default.
- W1996802194 cites W2110043143 @default.
- W1996802194 cites W2113696097 @default.
- W1996802194 cites W2128417152 @default.
- W1996802194 cites W2130063521 @default.
- W1996802194 cites W2133524519 @default.
- W1996802194 cites W2135098885 @default.
- W1996802194 cites W2145919906 @default.
- W1996802194 cites W2167496439 @default.
- W1996802194 cites W2951199438 @default.
- W1996802194 cites W4243372013 @default.
- W1996802194 cites W4362219825 @default.
- W1996802194 doi "https://doi.org/10.1063/1.469144" @default.
- W1996802194 hasPublicationYear "1995" @default.
- W1996802194 type Work @default.
- W1996802194 sameAs 1996802194 @default.
- W1996802194 citedByCount "72" @default.
- W1996802194 countsByYear W19968021942012 @default.
- W1996802194 countsByYear W19968021942013 @default.
- W1996802194 countsByYear W19968021942014 @default.
- W1996802194 countsByYear W19968021942015 @default.
- W1996802194 countsByYear W19968021942016 @default.
- W1996802194 countsByYear W19968021942017 @default.
- W1996802194 countsByYear W19968021942018 @default.
- W1996802194 countsByYear W19968021942019 @default.
- W1996802194 countsByYear W19968021942020 @default.
- W1996802194 countsByYear W19968021942021 @default.
- W1996802194 countsByYear W19968021942022 @default.
- W1996802194 crossrefType "journal-article" @default.
- W1996802194 hasAuthorship W1996802194A5054634409 @default.