Matches in SemOpenAlex for { <https://semopenalex.org/work/W2740017316> ?p ?o ?g. }
- W2740017316 abstract "A set of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van der Waals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototypical disordered network-forming material had ever accounted for dispersion forces in the expression of the total energy. For this purpose, we employed either the Grimme-D2 or the maximally localized Wannier function scheme. We assessed the impact of dispersion forces on properties such as partial structure factors, pair correlation functions, bond angle distribution, and number of corner vs edge sharing connections. The maximally localized Wannier function scheme is more reliable than the Grimme-D2 scheme in reproducing existing first-principles results. In particular, the Grimme-D2 scheme worsens the agreement with experiments in the case of the Ge-Ge pair correlation function. Our study shows that the impact of dispersion forces on disordered chalcogenides has to be considered with great care since it cannot be necessarily the same when adopting different recipes." @default.
- W2740017316 created "2017-08-08" @default.
- W2740017316 creator A5006115991 @default.
- W2740017316 creator A5022191948 @default.
- W2740017316 creator A5045431460 @default.
- W2740017316 creator A5071523517 @default.
- W2740017316 creator A5082262780 @default.
- W2740017316 date "2017-07-28" @default.
- W2740017316 modified "2023-10-03" @default.
- W2740017316 title "Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2" @default.
- W2740017316 cites W1487524333 @default.
- W2740017316 cites W1602180803 @default.
- W2740017316 cites W1648601437 @default.
- W2740017316 cites W1953238867 @default.
- W2740017316 cites W1970681747 @default.
- W2740017316 cites W1972343233 @default.
- W2740017316 cites W1981368803 @default.
- W2740017316 cites W1988532152 @default.
- W2740017316 cites W1991794210 @default.
- W2740017316 cites W1991833712 @default.
- W2740017316 cites W1996428128 @default.
- W2740017316 cites W1997940487 @default.
- W2740017316 cites W2002761831 @default.
- W2740017316 cites W2010314499 @default.
- W2740017316 cites W2017228398 @default.
- W2740017316 cites W2017373556 @default.
- W2740017316 cites W2019954622 @default.
- W2740017316 cites W2023271753 @default.
- W2740017316 cites W2024608068 @default.
- W2740017316 cites W2026410850 @default.
- W2740017316 cites W2026631203 @default.
- W2740017316 cites W2027530487 @default.
- W2740017316 cites W2030191737 @default.
- W2740017316 cites W2030976617 @default.
- W2740017316 cites W2033089371 @default.
- W2740017316 cites W2037136095 @default.
- W2740017316 cites W2041638382 @default.
- W2740017316 cites W2042061905 @default.
- W2740017316 cites W2044591029 @default.
- W2740017316 cites W2045596260 @default.
- W2740017316 cites W2046001409 @default.
- W2740017316 cites W2049079467 @default.
- W2740017316 cites W2054704030 @default.
- W2740017316 cites W2064528905 @default.
- W2740017316 cites W2069546266 @default.
- W2740017316 cites W2079595805 @default.
- W2740017316 cites W2086957099 @default.
- W2740017316 cites W2087910351 @default.
- W2740017316 cites W2090748025 @default.
- W2740017316 cites W2092157292 @default.
- W2740017316 cites W2094625882 @default.
- W2740017316 cites W2125362930 @default.
- W2740017316 cites W2129069028 @default.
- W2740017316 cites W2165805241 @default.
- W2740017316 cites W2175453182 @default.
- W2740017316 cites W2230728100 @default.
- W2740017316 cites W2302445723 @default.
- W2740017316 cites W2320462409 @default.
- W2740017316 cites W2336270984 @default.
- W2740017316 cites W2340623554 @default.
- W2740017316 cites W2420108726 @default.
- W2740017316 cites W2533506057 @default.
- W2740017316 cites W2561047291 @default.
- W2740017316 cites W2562695454 @default.
- W2740017316 cites W2603215735 @default.
- W2740017316 cites W3133554413 @default.
- W2740017316 doi "https://doi.org/10.1063/1.4986166" @default.
- W2740017316 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28764385" @default.
- W2740017316 hasPublicationYear "2017" @default.
- W2740017316 type Work @default.
- W2740017316 sameAs 2740017316 @default.
- W2740017316 citedByCount "9" @default.
- W2740017316 countsByYear W27400173162018 @default.
- W2740017316 countsByYear W27400173162019 @default.
- W2740017316 countsByYear W27400173162020 @default.
- W2740017316 countsByYear W27400173162021 @default.
- W2740017316 countsByYear W27400173162022 @default.
- W2740017316 crossrefType "journal-article" @default.
- W2740017316 hasAuthorship W2740017316A5006115991 @default.
- W2740017316 hasAuthorship W2740017316A5022191948 @default.
- W2740017316 hasAuthorship W2740017316A5045431460 @default.
- W2740017316 hasAuthorship W2740017316A5071523517 @default.
- W2740017316 hasAuthorship W2740017316A5082262780 @default.
- W2740017316 hasBestOaLocation W27400173162 @default.
- W2740017316 hasConcept C121332964 @default.
- W2740017316 hasConcept C121864883 @default.
- W2740017316 hasConcept C126061179 @default.
- W2740017316 hasConcept C135508586 @default.
- W2740017316 hasConcept C14022793 @default.
- W2740017316 hasConcept C14036430 @default.
- W2740017316 hasConcept C177562468 @default.
- W2740017316 hasConcept C184779094 @default.
- W2740017316 hasConcept C185424724 @default.
- W2740017316 hasConcept C185592680 @default.
- W2740017316 hasConcept C26873012 @default.
- W2740017316 hasConcept C32909587 @default.
- W2740017316 hasConcept C41999313 @default.
- W2740017316 hasConcept C59593255 @default.
- W2740017316 hasConcept C62520636 @default.
- W2740017316 hasConcept C78458016 @default.