Matches in SemOpenAlex for { <https://semopenalex.org/work/W2026768679> ?p ?o ?g. }
- W2026768679 endingPage "5477" @default.
- W2026768679 startingPage "5467" @default.
- W2026768679 abstract "As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interactions in terms of several physically intuitive energy components. Yet, it is unclear how the dispersion interaction affects such a kind of energy decomposition analysis (EDA) as standard density functional approximations neglect the long-range dispersion attractive interactions. Three electron densities corresponding to the initial electron-localized state, optimal electron-localized state, and final electron-delocalized state are involved in the BLW-ED approach; a density-dependent dispersion correction, such as the recently proposed dDXDM approach, can thus uniquely probe the impact of the long-range dispersion effect on EDA results computed at the DFT level. In this paper, we incorporate the dDXDM dispersion corrections into the BLW-ED approach and investigate a range of representative systems such as hydrogen-bonding systems, acid–base pairs, and van der Waals complexes. Results show that both the polarization and charge-transfer energies are little affected by the inclusion of the long-range dispersion effect, which thus can be regarded as an independent energy component in EDA." @default.
- W2026768679 created "2016-06-24" @default.
- W2026768679 creator A5007563039 @default.
- W2026768679 creator A5011485494 @default.
- W2026768679 creator A5011717029 @default.
- W2026768679 creator A5043194301 @default.
- W2026768679 date "2011-05-10" @default.
- W2026768679 modified "2023-10-10" @default.
- W2026768679 title "Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods" @default.
- W2026768679 cites W10827684 @default.
- W2026768679 cites W109683779 @default.
- W2026768679 cites W1528130557 @default.
- W2026768679 cites W1565582771 @default.
- W2026768679 cites W1590462473 @default.
- W2026768679 cites W1594603877 @default.
- W2026768679 cites W1596920271 @default.
- W2026768679 cites W1645743298 @default.
- W2026768679 cites W1647486193 @default.
- W2026768679 cites W1920902203 @default.
- W2026768679 cites W1959245158 @default.
- W2026768679 cites W1963483960 @default.
- W2026768679 cites W1964144869 @default.
- W2026768679 cites W1965864912 @default.
- W2026768679 cites W1966952090 @default.
- W2026768679 cites W1967826498 @default.
- W2026768679 cites W1970900112 @default.
- W2026768679 cites W1971803965 @default.
- W2026768679 cites W1974931722 @default.
- W2026768679 cites W1975160218 @default.
- W2026768679 cites W1975212458 @default.
- W2026768679 cites W1979248982 @default.
- W2026768679 cites W1979857132 @default.
- W2026768679 cites W1980299655 @default.
- W2026768679 cites W1980619521 @default.
- W2026768679 cites W1981264765 @default.
- W2026768679 cites W1983462489 @default.
- W2026768679 cites W1983729784 @default.
- W2026768679 cites W1985201442 @default.
- W2026768679 cites W1985726278 @default.
- W2026768679 cites W1986280116 @default.
- W2026768679 cites W1989118706 @default.
- W2026768679 cites W1989438292 @default.
- W2026768679 cites W1991154247 @default.
- W2026768679 cites W1991380481 @default.
- W2026768679 cites W1991935221 @default.
- W2026768679 cites W1993277203 @default.
- W2026768679 cites W1993397673 @default.
- W2026768679 cites W1993999000 @default.
- W2026768679 cites W1995535745 @default.
- W2026768679 cites W1996403326 @default.
- W2026768679 cites W1997303632 @default.
- W2026768679 cites W1997325498 @default.
- W2026768679 cites W1997830777 @default.
- W2026768679 cites W1999602691 @default.
- W2026768679 cites W2000126507 @default.
- W2026768679 cites W2001187016 @default.
- W2026768679 cites W2003608108 @default.
- W2026768679 cites W2006624533 @default.
- W2026768679 cites W2007093959 @default.
- W2026768679 cites W2010363576 @default.
- W2026768679 cites W2012633735 @default.
- W2026768679 cites W2012933623 @default.
- W2026768679 cites W2013053011 @default.
- W2026768679 cites W2013236757 @default.
- W2026768679 cites W2015324838 @default.
- W2026768679 cites W2016445580 @default.
- W2026768679 cites W2016555809 @default.
- W2026768679 cites W2017777133 @default.
- W2026768679 cites W2019438068 @default.
- W2026768679 cites W2020042245 @default.
- W2026768679 cites W2021223924 @default.
- W2026768679 cites W2022330656 @default.
- W2026768679 cites W2022889126 @default.
- W2026768679 cites W2022950330 @default.
- W2026768679 cites W2023246165 @default.
- W2026768679 cites W2025587856 @default.
- W2026768679 cites W2027487550 @default.
- W2026768679 cites W2027572036 @default.
- W2026768679 cites W2027814028 @default.
- W2026768679 cites W2028281685 @default.
- W2026768679 cites W2030092313 @default.
- W2026768679 cites W2030841140 @default.
- W2026768679 cites W2031920211 @default.
- W2026768679 cites W2034887381 @default.
- W2026768679 cites W2035707536 @default.
- W2026768679 cites W2035956399 @default.
- W2026768679 cites W2036064962 @default.
- W2026768679 cites W2036668937 @default.
- W2026768679 cites W2038767330 @default.
- W2026768679 cites W2040162984 @default.
- W2026768679 cites W2042796027 @default.
- W2026768679 cites W2044591029 @default.
- W2026768679 cites W2045045577 @default.
- W2026768679 cites W2046530772 @default.
- W2026768679 cites W2048364142 @default.
- W2026768679 cites W2048486567 @default.
- W2026768679 cites W2049713181 @default.
- W2026768679 cites W2050480585 @default.