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return kwic search for method out of >500 occurrences
375291 occurrences (No.49 in the rank) during 5 years in the PubMed. [no cache] 500 found

263) The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure.

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PMID:24290357 DOI:10.1016/j.saa.2013.10.124

2015 Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

* Can the electronegativity equalization method predict spectroscopic properties?

- The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of interest to know whether the method, through the inclusion of the molecular geometry in the Taylor expansion of the energy, would also allow sufficiently accurate predictions of spectroscopic data. In this work, relevant quantities for IR spectroscopy are considered, namely the dipole derivatives and the Cartesian Hessian. Despite careful calibration of parameters for this specific task, it is shown that the current models yield insufficiently accurate results.

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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 ---