FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004751437> ?p ?o ?g. }

• W2004751437 endingPage "7022" @default.
• W2004751437 startingPage "7010" @default.
• W2004751437 abstract "The problem of determining which activated (and slow) transitions can occur from a given initial state at a finite temperature is addressed. In the harmonic approximation to transition state theory this problem reduces to finding the set of low lying saddle points at the boundary of the potential energy basin associated with the initial state, as well as the relevant vibrational frequencies. Also, when full transition state theory calculations are carried out, it can be useful to know the location of the saddle points on the potential energy surface. A method for finding saddle points without knowledge of the final state of the transition is described. The method only makes use of first derivatives of the potential energy and is, therefore, applicable in situations where second derivatives are too costly or too tedious to evaluate, for example, in plane wave based density functional theory calculations. It is also designed to scale efficiently with the dimensionality of the system and can be applied to very large systems when empirical or semiempirical methods are used to obtain the atomic forces. The method can be started from the potential minimum representing the initial state, or from an initial guess closer to the saddle point. An application to Al adatom diffusion on an Al(100) surface described by an embedded atom method potential is presented. A large number of saddle points were found for adatom diffusion and dimer/vacancy formation. A surprisingly low energy four atom exchange process was found as well as processes indicative of local hex reconstruction of the surface layer." @default.
• W2004751437 created "2016-06-24" @default.
• W2004751437 creator A5047676104 @default.
• W2004751437 creator A5051422609 @default.
• W2004751437 date "1999-10-15" @default.
• W2004751437 modified "2023-10-10" @default.
• W2004751437 title "A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives" @default.
• W2004751437 cites W1601132577 @default.
• W2004751437 cites W1975319829 @default.
• W2004751437 cites W1988675445 @default.
• W2004751437 cites W1988800957 @default.
• W2004751437 cites W1998141434 @default.
• W2004751437 cites W1999522888 @default.
• W2004751437 cites W2014557305 @default.
• W2004751437 cites W2027801610 @default.
• W2004751437 cites W2028872616 @default.
• W2004751437 cites W2055581772 @default.
• W2004751437 cites W2064071933 @default.
• W2004751437 cites W2068847079 @default.
• W2004751437 cites W2076270100 @default.
• W2004751437 cites W2083349608 @default.
• W2004751437 cites W2088793167 @default.
• W2004751437 cites W2093388038 @default.
• W2004751437 cites W2098432400 @default.
• W2004751437 cites W2112378505 @default.
• W2004751437 cites W2141510323 @default.
• W2004751437 cites W2149201567 @default.
• W2004751437 cites W4362219825 @default.
• W2004751437 doi "https://doi.org/10.1063/1.480097" @default.
• W2004751437 hasPublicationYear "1999" @default.
• W2004751437 type Work @default.
• W2004751437 sameAs 2004751437 @default.
• W2004751437 citedByCount "2361" @default.
• W2004751437 countsByYear W20047514372012 @default.
• W2004751437 countsByYear W20047514372013 @default.
• W2004751437 countsByYear W20047514372014 @default.
• W2004751437 countsByYear W20047514372015 @default.
• W2004751437 countsByYear W20047514372016 @default.
• W2004751437 countsByYear W20047514372017 @default.
• W2004751437 countsByYear W20047514372018 @default.
• W2004751437 countsByYear W20047514372019 @default.
• W2004751437 countsByYear W20047514372020 @default.
• W2004751437 countsByYear W20047514372021 @default.
• W2004751437 countsByYear W20047514372022 @default.
• W2004751437 countsByYear W20047514372023 @default.
• W2004751437 crossrefType "journal-article" @default.
• W2004751437 hasAuthorship W2004751437A5047676104 @default.
• W2004751437 hasAuthorship W2004751437A5051422609 @default.
• W2004751437 hasConcept C105795698 @default.
• W2004751437 hasConcept C111030470 @default.
• W2004751437 hasConcept C121332964 @default.
• W2004751437 hasConcept C121864883 @default.
• W2004751437 hasConcept C125277925 @default.
• W2004751437 hasConcept C126255220 @default.
• W2004751437 hasConcept C147597530 @default.
• W2004751437 hasConcept C148898269 @default.
• W2004751437 hasConcept C149635348 @default.
• W2004751437 hasConcept C152365726 @default.
• W2004751437 hasConcept C161790260 @default.
• W2004751437 hasConcept C185592680 @default.
• W2004751437 hasConcept C2524010 @default.
• W2004751437 hasConcept C2681867 @default.
• W2004751437 hasConcept C2777127463 @default.
• W2004751437 hasConcept C2781442258 @default.
• W2004751437 hasConcept C33923547 @default.
• W2004751437 hasConcept C41008148 @default.
• W2004751437 hasConcept C55493867 @default.
• W2004751437 hasConcept C57476982 @default.
• W2004751437 hasConcept C58312451 @default.
• W2004751437 hasConcept C62520636 @default.
• W2004751437 hasConcept C84551667 @default.
• W2004751437 hasConcept C89031862 @default.
• W2004751437 hasConcept C93391505 @default.
• W2004751437 hasConceptScore W2004751437C105795698 @default.
• W2004751437 hasConceptScore W2004751437C111030470 @default.
• W2004751437 hasConceptScore W2004751437C121332964 @default.
• W2004751437 hasConceptScore W2004751437C121864883 @default.
• W2004751437 hasConceptScore W2004751437C125277925 @default.
• W2004751437 hasConceptScore W2004751437C126255220 @default.
• W2004751437 hasConceptScore W2004751437C147597530 @default.
• W2004751437 hasConceptScore W2004751437C148898269 @default.
• W2004751437 hasConceptScore W2004751437C149635348 @default.
• W2004751437 hasConceptScore W2004751437C152365726 @default.
• W2004751437 hasConceptScore W2004751437C161790260 @default.
• W2004751437 hasConceptScore W2004751437C185592680 @default.
• W2004751437 hasConceptScore W2004751437C2524010 @default.
• W2004751437 hasConceptScore W2004751437C2681867 @default.
• W2004751437 hasConceptScore W2004751437C2777127463 @default.
• W2004751437 hasConceptScore W2004751437C2781442258 @default.
• W2004751437 hasConceptScore W2004751437C33923547 @default.
• W2004751437 hasConceptScore W2004751437C41008148 @default.
• W2004751437 hasConceptScore W2004751437C55493867 @default.
• W2004751437 hasConceptScore W2004751437C57476982 @default.
• W2004751437 hasConceptScore W2004751437C58312451 @default.
• W2004751437 hasConceptScore W2004751437C62520636 @default.
• W2004751437 hasConceptScore W2004751437C84551667 @default.
• W2004751437 hasConceptScore W2004751437C89031862 @default.
• W2004751437 hasConceptScore W2004751437C93391505 @default.

• next