Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000514397> ?p ?o ?g. }
- W2000514397 endingPage "933" @default.
- W2000514397 startingPage "924" @default.
- W2000514397 abstract "We present a new method for fitting potential energy surfaces in molecular-mechanics-like internal coordinates based on data from electronic structure calculations. The method should be applicable to chemical reactions involving either bond dissociation or isomerization and is illustrated here for bond dissociation, in particular the breaking of an O–H bond in methanol and the breaking of an N–H bond in dimethylamine. As compared to previously available systematic methods for fitting global potential energy surfaces, it extends the maximum size of the system than can be treated by at least an order of magnitude." @default.
- W2000514397 created "2016-06-24" @default.
- W2000514397 creator A5010438957 @default.
- W2000514397 creator A5061717048 @default.
- W2000514397 creator A5067333581 @default.
- W2000514397 date "2014-02-04" @default.
- W2000514397 modified "2023-09-28" @default.
- W2000514397 title "Anchor Points Reactive Potential for Bond-Breaking Reactions" @default.
- W2000514397 cites W1964043688 @default.
- W2000514397 cites W1964882117 @default.
- W2000514397 cites W1975415270 @default.
- W2000514397 cites W1976809448 @default.
- W2000514397 cites W1980705414 @default.
- W2000514397 cites W1986025575 @default.
- W2000514397 cites W1988076025 @default.
- W2000514397 cites W1990161102 @default.
- W2000514397 cites W1993007154 @default.
- W2000514397 cites W2001829135 @default.
- W2000514397 cites W2001834673 @default.
- W2000514397 cites W2002908887 @default.
- W2000514397 cites W2005944647 @default.
- W2000514397 cites W2006335148 @default.
- W2000514397 cites W2009963039 @default.
- W2000514397 cites W2010635740 @default.
- W2000514397 cites W2012425252 @default.
- W2000514397 cites W2012907468 @default.
- W2000514397 cites W2017108791 @default.
- W2000514397 cites W2027408247 @default.
- W2000514397 cites W2030971064 @default.
- W2000514397 cites W2032081925 @default.
- W2000514397 cites W2033906450 @default.
- W2000514397 cites W2038896218 @default.
- W2000514397 cites W2046412723 @default.
- W2000514397 cites W2050333027 @default.
- W2000514397 cites W2051707493 @default.
- W2000514397 cites W2052811276 @default.
- W2000514397 cites W2053727620 @default.
- W2000514397 cites W2060490427 @default.
- W2000514397 cites W2063222925 @default.
- W2000514397 cites W2070131827 @default.
- W2000514397 cites W2076377425 @default.
- W2000514397 cites W2079779799 @default.
- W2000514397 cites W2082624809 @default.
- W2000514397 cites W2090509231 @default.
- W2000514397 cites W2094642658 @default.
- W2000514397 cites W2101217381 @default.
- W2000514397 cites W2110872379 @default.
- W2000514397 cites W2118343782 @default.
- W2000514397 cites W2121853844 @default.
- W2000514397 cites W2122199548 @default.
- W2000514397 cites W2133621311 @default.
- W2000514397 cites W2136729627 @default.
- W2000514397 cites W2140987751 @default.
- W2000514397 cites W2144288821 @default.
- W2000514397 cites W2147421370 @default.
- W2000514397 cites W2147993766 @default.
- W2000514397 cites W2150697053 @default.
- W2000514397 cites W2152220941 @default.
- W2000514397 cites W2155155530 @default.
- W2000514397 cites W2155524113 @default.
- W2000514397 cites W2161605421 @default.
- W2000514397 cites W2162166182 @default.
- W2000514397 cites W2162698601 @default.
- W2000514397 cites W2164318957 @default.
- W2000514397 cites W2164711568 @default.
- W2000514397 cites W2166114438 @default.
- W2000514397 cites W2171893485 @default.
- W2000514397 cites W2312404271 @default.
- W2000514397 cites W2328411032 @default.
- W2000514397 cites W2334086590 @default.
- W2000514397 cites W4241292574 @default.
- W2000514397 doi "https://doi.org/10.1021/ct401074s" @default.
- W2000514397 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26580172" @default.
- W2000514397 hasPublicationYear "2014" @default.
- W2000514397 type Work @default.
- W2000514397 sameAs 2000514397 @default.
- W2000514397 citedByCount "15" @default.
- W2000514397 countsByYear W20005143972014 @default.
- W2000514397 countsByYear W20005143972016 @default.
- W2000514397 countsByYear W20005143972017 @default.
- W2000514397 countsByYear W20005143972018 @default.
- W2000514397 countsByYear W20005143972019 @default.
- W2000514397 countsByYear W20005143972020 @default.
- W2000514397 countsByYear W20005143972022 @default.
- W2000514397 crossrefType "journal-article" @default.
- W2000514397 hasAuthorship W2000514397A5010438957 @default.
- W2000514397 hasAuthorship W2000514397A5061717048 @default.
- W2000514397 hasAuthorship W2000514397A5067333581 @default.
- W2000514397 hasConcept C102931765 @default.
- W2000514397 hasConcept C108797602 @default.
- W2000514397 hasConcept C121332964 @default.
- W2000514397 hasConcept C122032599 @default.
- W2000514397 hasConcept C124600460 @default.
- W2000514397 hasConcept C126661725 @default.
- W2000514397 hasConcept C147597530 @default.
- W2000514397 hasConcept C147789679 @default.
- W2000514397 hasConcept C155860418 @default.
- W2000514397 hasConcept C159467904 @default.