FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005069114> ?p ?o ?g. }

• W2005069114 endingPage "084502" @default.
• W2005069114 startingPage "084502" @default.
• W2005069114 abstract "In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local vdW/dispersion interactions, via a fully self-consistent density-dependent dispersion correction, and approximate nuclear quantum effects (aNQE), via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx, vdW, and aNQE as resulting from a large-scale AIMD simulation of (H$_2$O)$_{128}$ at the PBE0+vdW level of theory, significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, $S_{rm OO}(Q)$, and corresponding oxygen-oxygen radial distribution function, $g_{rm OO}(r)$, that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment as demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of the PBE0 hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions." @default.
• W2005069114 created "2016-06-24" @default.
• W2005069114 creator A5007841515 @default.
• W2005069114 creator A5007948017 @default.
• W2005069114 creator A5013780927 @default.
• W2005069114 creator A5024365706 @default.
• W2005069114 creator A5045123888 @default.
• W2005069114 date "2014-08-28" @default.
• W2005069114 modified "2023-10-16" @default.
• W2005069114 title "The individual and collective effects of exact exchange and dispersion interactions on the <i>ab initio</i> structure of liquid water" @default.
• W2005069114 cites W1537479324 @default.
• W2005069114 cites W1565995832 @default.
• W2005069114 cites W1965903245 @default.
• W2005069114 cites W1967329550 @default.
• W2005069114 cites W1971346858 @default.
• W2005069114 cites W1972279780 @default.
• W2005069114 cites W1972857612 @default.
• W2005069114 cites W1974672343 @default.
• W2005069114 cites W1975834451 @default.
• W2005069114 cites W1977199662 @default.
• W2005069114 cites W1978195239 @default.
• W2005069114 cites W1979949369 @default.
• W2005069114 cites W1981368803 @default.
• W2005069114 cites W1981698199 @default.
• W2005069114 cites W1984649986 @default.
• W2005069114 cites W1984911883 @default.
• W2005069114 cites W1986556247 @default.
• W2005069114 cites W1986585160 @default.
• W2005069114 cites W1986782889 @default.
• W2005069114 cites W1987552911 @default.
• W2005069114 cites W1995534005 @default.
• W2005069114 cites W1997504567 @default.
• W2005069114 cites W1997630751 @default.
• W2005069114 cites W2000363444 @default.
• W2005069114 cites W2002801864 @default.
• W2005069114 cites W2003193361 @default.
• W2005069114 cites W2006339331 @default.
• W2005069114 cites W2008227056 @default.
• W2005069114 cites W2008423326 @default.
• W2005069114 cites W2009750676 @default.
• W2005069114 cites W2011159427 @default.
• W2005069114 cites W2012214628 @default.
• W2005069114 cites W2014423059 @default.
• W2005069114 cites W2015087683 @default.
• W2005069114 cites W2017370885 @default.
• W2005069114 cites W2017535115 @default.
• W2005069114 cites W2017662635 @default.
• W2005069114 cites W2018123501 @default.
• W2005069114 cites W2020072134 @default.
• W2005069114 cites W2023271753 @default.
• W2005069114 cites W2023390323 @default.
• W2005069114 cites W2024149153 @default.
• W2005069114 cites W2024891605 @default.
• W2005069114 cites W2027572036 @default.
• W2005069114 cites W2028349752 @default.
• W2005069114 cites W2035169816 @default.
• W2005069114 cites W2037396134 @default.
• W2005069114 cites W2040023515 @default.
• W2005069114 cites W2040818206 @default.
• W2005069114 cites W2041531936 @default.
• W2005069114 cites W2041539742 @default.
• W2005069114 cites W2042183915 @default.
• W2005069114 cites W2044311570 @default.
• W2005069114 cites W2045596260 @default.
• W2005069114 cites W2046001409 @default.
• W2005069114 cites W2052637367 @default.
• W2005069114 cites W2054436021 @default.
• W2005069114 cites W2054535981 @default.
• W2005069114 cites W2055046127 @default.
• W2005069114 cites W2056622962 @default.
• W2005069114 cites W2058955158 @default.
• W2005069114 cites W2059885388 @default.
• W2005069114 cites W2066182614 @default.
• W2005069114 cites W2067910314 @default.
• W2005069114 cites W2071323640 @default.
• W2005069114 cites W2072302926 @default.
• W2005069114 cites W2073054601 @default.
• W2005069114 cites W2073291724 @default.
• W2005069114 cites W2075414432 @default.
• W2005069114 cites W2079626067 @default.
• W2005069114 cites W2084310211 @default.
• W2005069114 cites W2085588820 @default.
• W2005069114 cites W2085859531 @default.
• W2005069114 cites W2086634221 @default.
• W2005069114 cites W2086830092 @default.
• W2005069114 cites W2086957099 @default.
• W2005069114 cites W2087501870 @default.
• W2005069114 cites W2087889958 @default.
• W2005069114 cites W2092157292 @default.
• W2005069114 cites W2092735708 @default.
• W2005069114 cites W2093021165 @default.
• W2005069114 cites W2093614208 @default.
• W2005069114 cites W2111849568 @default.
• W2005069114 cites W2112488205 @default.
• W2005069114 cites W2116124083 @default.
• W2005069114 cites W2117448081 @default.
• W2005069114 cites W2120145199 @default.
• W2005069114 cites W2123083227 @default.

• next