Matches in SemOpenAlex for { <https://semopenalex.org/work/W2090816611> ?p ?o ?g. }
- W2090816611 endingPage "4405" @default.
- W2090816611 startingPage "4397" @default.
- W2090816611 abstract "Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of the natural bond orbital analysis tools, has been proved to yield reliable results for many systems. The procedure’s computational requirements, nevertheless, scales so highly with the number of functions in the basis set and the delocalization of the system, that the calculation of this bond order is limited to small or medium size molecules. We present in this work a bond order index, the first order perturbation theory bond order (fopBO), which is based on and strongly connected to the natural bond orbital analysis tools. We present the methodology for the calculation of the fopBO index and a number of test calculations that shows that it is as reliable as the natural bond orbital index, with the same weak sensitivity to variations among commonly used basis sets and, as opposed to the natural bond order index, suitable for the study of large systems, such as most of those of biological interest." @default.
- W2090816611 created "2016-06-24" @default.
- W2090816611 creator A5003907241 @default.
- W2090816611 creator A5009185272 @default.
- W2090816611 creator A5011205698 @default.
- W2090816611 creator A5018270711 @default.
- W2090816611 creator A5053104752 @default.
- W2090816611 date "2011-04-06" @default.
- W2090816611 modified "2023-09-23" @default.
- W2090816611 title "A Computationally Efficient and Reliable Bond Order Measure" @default.
- W2090816611 cites W1963683620 @default.
- W2090816611 cites W1967051550 @default.
- W2090816611 cites W1984599229 @default.
- W2090816611 cites W1988091937 @default.
- W2090816611 cites W1988636074 @default.
- W2090816611 cites W2016800344 @default.
- W2090816611 cites W2022950330 @default.
- W2090816611 cites W2023271753 @default.
- W2090816611 cites W2026444546 @default.
- W2090816611 cites W2028022118 @default.
- W2090816611 cites W2028125440 @default.
- W2090816611 cites W2030687437 @default.
- W2090816611 cites W2037210960 @default.
- W2090816611 cites W2037481719 @default.
- W2090816611 cites W2038533471 @default.
- W2090816611 cites W2038767330 @default.
- W2090816611 cites W2039574885 @default.
- W2090816611 cites W2043327592 @default.
- W2090816611 cites W2052512097 @default.
- W2090816611 cites W2057460345 @default.
- W2090816611 cites W2062464564 @default.
- W2090816611 cites W2066611789 @default.
- W2090816611 cites W2070897895 @default.
- W2090816611 cites W2077048242 @default.
- W2090816611 cites W2079473982 @default.
- W2090816611 cites W2085150103 @default.
- W2090816611 cites W2085341294 @default.
- W2090816611 cites W2086957099 @default.
- W2090816611 cites W2093914988 @default.
- W2090816611 cites W2123676540 @default.
- W2090816611 cites W2125122393 @default.
- W2090816611 cites W2143981217 @default.
- W2090816611 cites W2148284063 @default.
- W2090816611 cites W2159010139 @default.
- W2090816611 doi "https://doi.org/10.1021/jp107498h" @default.
- W2090816611 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21469689" @default.
- W2090816611 hasPublicationYear "2011" @default.
- W2090816611 type Work @default.
- W2090816611 sameAs 2090816611 @default.
- W2090816611 citedByCount "7" @default.
- W2090816611 countsByYear W20908166112012 @default.
- W2090816611 countsByYear W20908166112013 @default.
- W2090816611 countsByYear W20908166112015 @default.
- W2090816611 countsByYear W20908166112018 @default.
- W2090816611 countsByYear W20908166112020 @default.
- W2090816611 crossrefType "journal-article" @default.
- W2090816611 hasAuthorship W2090816611A5003907241 @default.
- W2090816611 hasAuthorship W2090816611A5009185272 @default.
- W2090816611 hasAuthorship W2090816611A5011205698 @default.
- W2090816611 hasAuthorship W2090816611A5018270711 @default.
- W2090816611 hasAuthorship W2090816611A5053104752 @default.
- W2090816611 hasConcept C10138342 @default.
- W2090816611 hasConcept C124101348 @default.
- W2090816611 hasConcept C124600460 @default.
- W2090816611 hasConcept C130188946 @default.
- W2090816611 hasConcept C136764020 @default.
- W2090816611 hasConcept C147597530 @default.
- W2090816611 hasConcept C152365726 @default.
- W2090816611 hasConcept C155860418 @default.
- W2090816611 hasConcept C162324750 @default.
- W2090816611 hasConcept C178790620 @default.
- W2090816611 hasConcept C182306322 @default.
- W2090816611 hasConcept C185592680 @default.
- W2090816611 hasConcept C194115793 @default.
- W2090816611 hasConcept C2777382242 @default.
- W2090816611 hasConcept C2780009758 @default.
- W2090816611 hasConcept C32909587 @default.
- W2090816611 hasConcept C41008148 @default.
- W2090816611 hasConcept C69738904 @default.
- W2090816611 hasConceptScore W2090816611C10138342 @default.
- W2090816611 hasConceptScore W2090816611C124101348 @default.
- W2090816611 hasConceptScore W2090816611C124600460 @default.
- W2090816611 hasConceptScore W2090816611C130188946 @default.
- W2090816611 hasConceptScore W2090816611C136764020 @default.
- W2090816611 hasConceptScore W2090816611C147597530 @default.
- W2090816611 hasConceptScore W2090816611C152365726 @default.
- W2090816611 hasConceptScore W2090816611C155860418 @default.
- W2090816611 hasConceptScore W2090816611C162324750 @default.
- W2090816611 hasConceptScore W2090816611C178790620 @default.
- W2090816611 hasConceptScore W2090816611C182306322 @default.
- W2090816611 hasConceptScore W2090816611C185592680 @default.
- W2090816611 hasConceptScore W2090816611C194115793 @default.
- W2090816611 hasConceptScore W2090816611C2777382242 @default.
- W2090816611 hasConceptScore W2090816611C2780009758 @default.
- W2090816611 hasConceptScore W2090816611C32909587 @default.
- W2090816611 hasConceptScore W2090816611C41008148 @default.
- W2090816611 hasConceptScore W2090816611C69738904 @default.
- W2090816611 hasIssue "17" @default.