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375291 occurrences (No.49 in the rank) during 5 years in the PubMed. [no cache] 500 found

442) We present a method able of accurately reproducing such interactions for seven van der Waals complexes.

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PMID:24274986 DOI:10.1016/j.saa.2013.10.059

2015 Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

* Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging.

- As intermolecular interactions such as the hydrogen bond are electrostatic in origin, rigorous treatment of this term within force field methodologies should be mandatory. We present a method able of accurately reproducing such interactions for seven van der Waals complexes. It uses atomic multipole moments up to hexadecupole moment mapped to the positions of the nuclear coordinates by the machine learning method kriging. Models were built at three levels of theory: HF/6-31G(**), B3LYP/aug-cc-pVDZ and M06-2X/aug-cc-pVDZ. The quality of the kriging models was measured by their ability to predict the electrostatic interaction energy between atoms in external test examples for which the true energies are known. At all levels of theory, >90% of test cases for small van der Waals complexes were predicted within 1 kJ mol(-1), decreasing to 60-70% of test cases for larger base pair complexes. Models built on moments obtained at B3LYP and M06-2X level generally outperformed those at HF level. For all systems the individual interactions were predicted with a mean unsigned error of less than 1 kJ mol(-1).

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(1)81 null	(12)7 with	(23)2 allowed	(34)2 may
(2)59 for	(13)6 using	(24)2 among	(35)2 on
(3)39 of	(14)5 has	(25)2 but	(36)2 provided
(4)39 to	(15)5 used	(26)2 by	(37)2 should
(5)37 was	(16)4 showed	(27)2 choice	(38)2 study
(6)26 is	(17)4 which	(28)2 combined	(39)2 the
(7)24 and	(18)3 are	(29)2 could	(40)2 uses
(8)15 in	(19)3 as	(30)2 from	(41)2 we
(9)9 that	(20)3 significantly	(31)2 helped
(10)8 can	(21)2 a	(32)2 involves
(11)7 based	(22)2 against	(33)2 known

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--- WordNet output for method --- =>方法, 筋道, 秩序, 規則正しさ, 順序 Overview of noun method The noun method has 2 senses (first 1 from tagged texts) 1. (95) method -- (a way of doing something, especially a systematic way; implies an orderly logical arrangement (usually in steps)) 2. method acting, method -- (an acting technique introduced by Stanislavsky in which the actor recalls emotions or reactions from his or her own life and uses them to identify with the character being portrayed) --- WordNet end ---