FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3119619018> ?p ?o ?g. }

• W3119619018 endingPage "024115" @default.
• W3119619018 startingPage "024115" @default.
• W3119619018 abstract "In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficiently capture long-range electrostatics in ab initio QM/MM calculations. Here, a further simplification to the model is proposed, where the outer MM charges are projected onto inner MM atom positions (instead of ESP grid positions). This enables a representation of the long-range MM electrostatic potential via augmentary charges (AC) on inner MM atoms. Combined with the long-range electrostatic correction function from Cisneros et al. [J. Chem. Phys. 143, 044103 (2015)] to smoothly switch between inner and outer MM regions, this new QM/MM-AC electrostatic model yields accurate and continuous ab initio QM/MM electrostatic energies with a 10 Å cutoff between inner and outer MM regions. This model enables efficient QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions." @default.
• W3119619018 created "2021-01-18" @default.
• W3119619018 creator A5004651618 @default.
• W3119619018 creator A5022993160 @default.
• W3119619018 creator A5026824413 @default.
• W3119619018 creator A5034152500 @default.
• W3119619018 creator A5079404524 @default.
• W3119619018 creator A5089471200 @default.
• W3119619018 date "2021-01-14" @default.
• W3119619018 modified "2023-09-25" @default.
• W3119619018 title "A simplified charge projection scheme for long-range electrostatics in <i>ab initio</i> QM/MM calculations" @default.
• W3119619018 cites W1490186210 @default.
• W3119619018 cites W153460014 @default.
• W3119619018 cites W1967218094 @default.
• W3119619018 cites W1967883165 @default.
• W3119619018 cites W1972806457 @default.
• W3119619018 cites W1975679655 @default.
• W3119619018 cites W1975945758 @default.
• W3119619018 cites W1976499671 @default.
• W3119619018 cites W1976608490 @default.
• W3119619018 cites W1977188687 @default.
• W3119619018 cites W1980179156 @default.
• W3119619018 cites W1982356449 @default.
• W3119619018 cites W1984686137 @default.
• W3119619018 cites W1986025575 @default.
• W3119619018 cites W1986227237 @default.
• W3119619018 cites W1986986500 @default.
• W3119619018 cites W1987981639 @default.
• W3119619018 cites W1988485815 @default.
• W3119619018 cites W1989753444 @default.
• W3119619018 cites W1991741456 @default.
• W3119619018 cites W1993077801 @default.
• W3119619018 cites W1998870918 @default.
• W3119619018 cites W2006580605 @default.
• W3119619018 cites W2013059679 @default.
• W3119619018 cites W2018089423 @default.
• W3119619018 cites W2019555480 @default.
• W3119619018 cites W2021268632 @default.
• W3119619018 cites W2023271753 @default.
• W3119619018 cites W2023692212 @default.
• W3119619018 cites W2024762727 @default.
• W3119619018 cites W2026172453 @default.
• W3119619018 cites W2027815611 @default.
• W3119619018 cites W2031314489 @default.
• W3119619018 cites W2035199159 @default.
• W3119619018 cites W2035460800 @default.
• W3119619018 cites W2037257883 @default.
• W3119619018 cites W2038417675 @default.
• W3119619018 cites W2045131527 @default.
• W3119619018 cites W2046412723 @default.
• W3119619018 cites W2051645208 @default.
• W3119619018 cites W2051965010 @default.
• W3119619018 cites W2057052341 @default.
• W3119619018 cites W2057080843 @default.
• W3119619018 cites W2060433756 @default.
• W3119619018 cites W2060872117 @default.
• W3119619018 cites W2062527544 @default.
• W3119619018 cites W2064229869 @default.
• W3119619018 cites W2065655440 @default.
• W3119619018 cites W2065698723 @default.
• W3119619018 cites W2067837373 @default.
• W3119619018 cites W2070753604 @default.
• W3119619018 cites W2072281028 @default.
• W3119619018 cites W2073719937 @default.
• W3119619018 cites W2077037365 @default.
• W3119619018 cites W2081433531 @default.
• W3119619018 cites W2086957099 @default.
• W3119619018 cites W2089231372 @default.
• W3119619018 cites W2094642658 @default.
• W3119619018 cites W2094879588 @default.
• W3119619018 cites W2097764239 @default.
• W3119619018 cites W2102537419 @default.
• W3119619018 cites W2104543060 @default.
• W3119619018 cites W2105015715 @default.
• W3119619018 cites W2107029002 @default.
• W3119619018 cites W2110872379 @default.
• W3119619018 cites W2114295045 @default.
• W3119619018 cites W2118233996 @default.
• W3119619018 cites W2124357718 @default.
• W3119619018 cites W2131085566 @default.
• W3119619018 cites W2131633797 @default.
• W3119619018 cites W2134450923 @default.
• W3119619018 cites W2146597851 @default.
• W3119619018 cites W2147993766 @default.
• W3119619018 cites W2151334055 @default.
• W3119619018 cites W2152220941 @default.
• W3119619018 cites W2154181301 @default.
• W3119619018 cites W2156495637 @default.
• W3119619018 cites W2157107740 @default.
• W3119619018 cites W2159689520 @default.
• W3119619018 cites W2160316343 @default.
• W3119619018 cites W2171893485 @default.
• W3119619018 cites W2197680585 @default.
• W3119619018 cites W2239920366 @default.
• W3119619018 cites W2294031160 @default.
• W3119619018 cites W2316950613 @default.
• W3119619018 cites W2326407836 @default.
• W3119619018 cites W2330862718 @default.

• next