Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?

Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (36), p.6278-6294
Hauptverfasser: Shaimardanov, Arslan R., Shulga, Dmitry A., Palyulin, Vladimir A.
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container_issue 36
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container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator Shaimardanov, Arslan R.
Shulga, Dmitry A.
Palyulin, Vladimir A.
description
doi_str_mv 10.1021/acs.jpca.2c02722
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title Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
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