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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27123
|2 doi
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|a pubmed24n1189.xml
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|a (DE-627)NLM356806278
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|a (NLM)37177853
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|a DE-627
|b ger
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|e rakwb
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|a eng
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|a Lefebvre, C
|e verfasserin
|4 aut
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|a IGMPlot
|b A program to identify, characterize, and quantify molecular interactions
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|c 2023
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 20.06.2023
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|a Date Revised 20.06.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a We describe the development and features of a program called IGMPlot, which is based on the independent gradient model (IGM) and its local descriptor δ g . The IGM approach analyzes the gradient of the electron density (ED) in a molecular system to identify regions of space where chemical interactions take place. IGMPlot is intended for use by both experimental scientists and theoretical chemists. It is standalone software written in C++, with versions available for multiple platforms. Some key features are: probing and quantifying interactions between two given molecular fragments, determining bond strength (IBSI), estimating the atomic contributions to an intermolecular interaction and preparing data to build 2D and 3D representations of interaction regions. The software has been updated to include new features: critical point analysis of the ED, assessing ED asymmetry of a given bond (PDA) and a new descriptor called q g designed to enhance the IGM- δ g analysis. The program can be found at: http://igmplot.univ-reims.fr
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|a Journal Article
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|a IGMPlot
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|a critical point
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|a electron density
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|a interaction
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|a noncovalent
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|a Klein, J
|e verfasserin
|4 aut
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|a Khartabil, H
|e verfasserin
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|a Boisson, J-C
|e verfasserin
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|a Hénon, E
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 20 vom: 30. Juli, Seite 1750-1766
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:44
|g year:2023
|g number:20
|g day:30
|g month:07
|g pages:1750-1766
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|u http://dx.doi.org/10.1002/jcc.27123
|3 Volltext
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