FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2613836947> ?p ?o ?g. }

• W2613836947 endingPage "2913" @default.
• W2613836947 startingPage "2903" @default.
• W2613836947 abstract "Crystal structure prediction (CSP) of large, flexible, multi-component crystals is currently one of the most challenging computational tasks. In this work, we present a new approach to the CSP procedure, in which computationally generated crystal structures are evaluated not only on the basis of lattice energy, but also by the similarity of their theoretical NMR parameters and PXRD diffractograms with the experimental results. We employ procyanidin A-2 dihydrate as a model structure, and prove that even for such large and flexible systems with multiple possibilities of hydrogen bond formation it is possible to obtain a true crystal structure without single crystal diffraction experiments, on the condition that all three measures, i.e. lattice energy, NMR and PXRD similarity, are accounted for in an appropriate manner, so that they can guide us through a labyrinth of CSP-generated structures. The similarity of NMR parameters allows for unambiguous identification of the conformation of a molecule inside the crystal, whereas the PXRD data plainly indicates the true space group and, when combined with the crystal lattice energy, also the correct packing arrangement. Such an approach allows for faster elimination of incorrect structures, which in particular cases may be the only chance to obtain the true crystal structure within reasonable time and effort." @default.
• W2613836947 created "2017-05-19" @default.
• W2613836947 creator A5025859039 @default.
• W2613836947 creator A5073643033 @default.
• W2613836947 creator A5075973417 @default.
• W2613836947 date "2017-01-01" @default.
• W2613836947 modified "2023-09-23" @default.
• W2613836947 title "Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate" @default.
• W2613836947 cites W1000973926 @default.
• W2613836947 cites W1971797267 @default.
• W2613836947 cites W1981128989 @default.
• W2613836947 cites W1987085827 @default.
• W2613836947 cites W1987128676 @default.
• W2613836947 cites W1996025814 @default.
• W2613836947 cites W1997011211 @default.
• W2613836947 cites W1999439670 @default.
• W2613836947 cites W1999732134 @default.
• W2613836947 cites W2000855124 @default.
• W2613836947 cites W2013999068 @default.
• W2613836947 cites W2016260972 @default.
• W2613836947 cites W2022467593 @default.
• W2613836947 cites W2023738724 @default.
• W2613836947 cites W2026195773 @default.
• W2613836947 cites W2026386051 @default.
• W2613836947 cites W2027710085 @default.
• W2613836947 cites W2038186498 @default.
• W2613836947 cites W2039613016 @default.
• W2613836947 cites W2041497937 @default.
• W2613836947 cites W2049652891 @default.
• W2613836947 cites W2055516309 @default.
• W2613836947 cites W2059205366 @default.
• W2613836947 cites W2059885388 @default.
• W2613836947 cites W2061045506 @default.
• W2613836947 cites W2061822674 @default.
• W2613836947 cites W2061853325 @default.
• W2613836947 cites W2062123305 @default.
• W2613836947 cites W2071071985 @default.
• W2613836947 cites W2081136928 @default.
• W2613836947 cites W2086795949 @default.
• W2613836947 cites W2089419297 @default.
• W2613836947 cites W2090607832 @default.
• W2613836947 cites W2095715304 @default.
• W2613836947 cites W2109456936 @default.
• W2613836947 cites W2110991312 @default.
• W2613836947 cites W2128326201 @default.
• W2613836947 cites W2270916377 @default.
• W2613836947 cites W2295335200 @default.
• W2613836947 cites W2309807388 @default.
• W2613836947 cites W2321767771 @default.
• W2613836947 cites W2326268654 @default.
• W2613836947 cites W2342125646 @default.
• W2613836947 cites W2343132759 @default.
• W2613836947 cites W2362883418 @default.
• W2613836947 cites W2478205589 @default.
• W2613836947 cites W2482115826 @default.
• W2613836947 doi "https://doi.org/10.1039/c7ce00618g" @default.
• W2613836947 hasPublicationYear "2017" @default.
• W2613836947 type Work @default.
• W2613836947 sameAs 2613836947 @default.
• W2613836947 citedByCount "13" @default.
• W2613836947 countsByYear W26138369472017 @default.
• W2613836947 countsByYear W26138369472018 @default.
• W2613836947 countsByYear W26138369472019 @default.
• W2613836947 countsByYear W26138369472020 @default.
• W2613836947 countsByYear W26138369472021 @default.
• W2613836947 countsByYear W26138369472022 @default.
• W2613836947 crossrefType "journal-article" @default.
• W2613836947 hasAuthorship W2613836947A5025859039 @default.
• W2613836947 hasAuthorship W2613836947A5073643033 @default.
• W2613836947 hasAuthorship W2613836947A5075973417 @default.
• W2613836947 hasConcept C121332964 @default.
• W2613836947 hasConcept C147597530 @default.
• W2613836947 hasConcept C178790620 @default.
• W2613836947 hasConcept C185592680 @default.
• W2613836947 hasConcept C186060115 @default.
• W2613836947 hasConcept C192562407 @default.
• W2613836947 hasConcept C199360897 @default.
• W2613836947 hasConcept C2778004101 @default.
• W2613836947 hasConcept C2779530757 @default.
• W2613836947 hasConcept C2781285689 @default.
• W2613836947 hasConcept C41008148 @default.
• W2613836947 hasConcept C62520636 @default.
• W2613836947 hasConcept C70899900 @default.
• W2613836947 hasConcept C77784730 @default.
• W2613836947 hasConcept C8010536 @default.
• W2613836947 hasConcept C86803240 @default.
• W2613836947 hasConceptScore W2613836947C121332964 @default.
• W2613836947 hasConceptScore W2613836947C147597530 @default.
• W2613836947 hasConceptScore W2613836947C178790620 @default.
• W2613836947 hasConceptScore W2613836947C185592680 @default.
• W2613836947 hasConceptScore W2613836947C186060115 @default.
• W2613836947 hasConceptScore W2613836947C192562407 @default.
• W2613836947 hasConceptScore W2613836947C199360897 @default.
• W2613836947 hasConceptScore W2613836947C2778004101 @default.
• W2613836947 hasConceptScore W2613836947C2779530757 @default.
• W2613836947 hasConceptScore W2613836947C2781285689 @default.
• W2613836947 hasConceptScore W2613836947C41008148 @default.
• W2613836947 hasConceptScore W2613836947C62520636 @default.

• next