FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000890008> ?p ?o ?g. }

• W2000890008 abstract "A direct space method for structure determination from powder diffraction data is proposed. Employing a hybrid Monte Carlo algorithm for generating the random conformations of a flexible molecular model, and sampling in a modified multicanonical statistical ensemble, it allows for variable cell parameters during an iterative search process. The acceptance-rejection criterion involves both a disagreement factor between the calculated and the experimental diffraction profiles and a modified crystal energy so that the space of tentative solutions can be widely explored while maintaining some physical meaningfulness of the proposals. Allowing the cell to be variable requires the zero shift to be treated as an optimizing parameter; this, in turn, requiring the disagreement factor to be based on the Fourier transform of the spectrum. The algorithm is presented in both a serial and a parallel version, the latter presenting several advantages, such as the possibility to probe different structures at a time while keeping them far from each other in the space defined by suitable order parameters. The method is built up and carefully tested by using, as a case study, a crystal of 3-ethyl 2,3-exo-disyndiotactic norbornene heptamer recently determined by single crystal x-ray diffraction techniques." @default.
• W2000890008 created "2016-06-24" @default.
• W2000890008 creator A5066932559 @default.
• W2000890008 date "2009-07-24" @default.
• W2000890008 modified "2023-10-16" @default.
• W2000890008 title "<scp>VARICELLA</scp>: A variable-cell direct space method for structure determination from powder diffraction data" @default.
• W2000890008 cites W1964383299 @default.
• W2000890008 cites W1967258050 @default.
• W2000890008 cites W1968793723 @default.
• W2000890008 cites W1976597588 @default.
• W2000890008 cites W1978439685 @default.
• W2000890008 cites W1992096730 @default.
• W2000890008 cites W1998981899 @default.
• W2000890008 cites W2000779319 @default.
• W2000890008 cites W2001640470 @default.
• W2000890008 cites W2004888349 @default.
• W2000890008 cites W2014858708 @default.
• W2000890008 cites W2016473385 @default.
• W2000890008 cites W2021523958 @default.
• W2000890008 cites W2025263195 @default.
• W2000890008 cites W2029723863 @default.
• W2000890008 cites W2030081405 @default.
• W2000890008 cites W2042877835 @default.
• W2000890008 cites W2049618800 @default.
• W2000890008 cites W2050487873 @default.
• W2000890008 cites W2052584975 @default.
• W2000890008 cites W2055889095 @default.
• W2000890008 cites W2056756774 @default.
• W2000890008 cites W2059448777 @default.
• W2000890008 cites W2062692230 @default.
• W2000890008 cites W2062845464 @default.
• W2000890008 cites W2063802633 @default.
• W2000890008 cites W2077501220 @default.
• W2000890008 cites W2078402834 @default.
• W2000890008 cites W2083487084 @default.
• W2000890008 cites W2108944331 @default.
• W2000890008 cites W2111071048 @default.
• W2000890008 cites W2115311713 @default.
• W2000890008 cites W2137650047 @default.
• W2000890008 cites W2139440918 @default.
• W2000890008 cites W2145697537 @default.
• W2000890008 cites W2146895524 @default.
• W2000890008 cites W2165048269 @default.
• W2000890008 cites W2170764978 @default.
• W2000890008 cites W3098919389 @default.
• W2000890008 cites W3101472952 @default.
• W2000890008 doi "https://doi.org/10.1063/1.3189290" @default.
• W2000890008 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19655843" @default.
• W2000890008 hasPublicationYear "2009" @default.
• W2000890008 type Work @default.
• W2000890008 sameAs 2000890008 @default.
• W2000890008 citedByCount "9" @default.
• W2000890008 countsByYear W20008900082013 @default.
• W2000890008 countsByYear W20008900082014 @default.
• W2000890008 countsByYear W20008900082017 @default.
• W2000890008 countsByYear W20008900082019 @default.
• W2000890008 countsByYear W20008900082020 @default.
• W2000890008 countsByYear W20008900082021 @default.
• W2000890008 countsByYear W20008900082022 @default.
• W2000890008 crossrefType "journal-article" @default.
• W2000890008 hasAuthorship W2000890008A5066932559 @default.
• W2000890008 hasConcept C102519508 @default.
• W2000890008 hasConcept C105795698 @default.
• W2000890008 hasConcept C11413529 @default.
• W2000890008 hasConcept C120665830 @default.
• W2000890008 hasConcept C121332964 @default.
• W2000890008 hasConcept C121864883 @default.
• W2000890008 hasConcept C185039092 @default.
• W2000890008 hasConcept C185592680 @default.
• W2000890008 hasConcept C19499675 @default.
• W2000890008 hasConcept C207114421 @default.
• W2000890008 hasConcept C26065003 @default.
• W2000890008 hasConcept C30475298 @default.
• W2000890008 hasConcept C33923547 @default.
• W2000890008 hasConcept C41008148 @default.
• W2000890008 hasConcept C62520636 @default.
• W2000890008 hasConcept C8010536 @default.
• W2000890008 hasConceptScore W2000890008C102519508 @default.
• W2000890008 hasConceptScore W2000890008C105795698 @default.
• W2000890008 hasConceptScore W2000890008C11413529 @default.
• W2000890008 hasConceptScore W2000890008C120665830 @default.
• W2000890008 hasConceptScore W2000890008C121332964 @default.
• W2000890008 hasConceptScore W2000890008C121864883 @default.
• W2000890008 hasConceptScore W2000890008C185039092 @default.
• W2000890008 hasConceptScore W2000890008C185592680 @default.
• W2000890008 hasConceptScore W2000890008C19499675 @default.
• W2000890008 hasConceptScore W2000890008C207114421 @default.
• W2000890008 hasConceptScore W2000890008C26065003 @default.
• W2000890008 hasConceptScore W2000890008C30475298 @default.
• W2000890008 hasConceptScore W2000890008C33923547 @default.
• W2000890008 hasConceptScore W2000890008C41008148 @default.
• W2000890008 hasConceptScore W2000890008C62520636 @default.
• W2000890008 hasConceptScore W2000890008C8010536 @default.
• W2000890008 hasIssue "4" @default.
• W2000890008 hasLocation W20008900081 @default.
• W2000890008 hasLocation W20008900082 @default.
• W2000890008 hasOpenAccess W2000890008 @default.
• W2000890008 hasPrimaryLocation W20008900081 @default.
• W2000890008 hasRelatedWork W1667449012 @default.
• W2000890008 hasRelatedWork W1989959825 @default.

• next