Atomic charges for conformationally rich molecules obtained through a modified principal component regression-Reference-Cited by-同舟云学术

Atomic charges for conformationally rich molecules obtained through a modified principal component regression

Published:2018 Issue:4 Volume:20 Page:2890-2903
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nikolaienko Tymofii Yu.¹²³⁴^ORCID,Bulavin Leonid A.¹²³⁴

Affiliation:

1. Taras Shevchenko National University of Kyiv

2. Faculty of Physics

3. City of Kyiv

4. Ukraine

Abstract

A modification of the principal component regression model is proposed for obtaining a fixed set of atomic charges (referred to as dipole-derived charges) optimized for reproducing the dipole moment of a conformationally rich molecule, i.e., a molecule with multiple local minima on the potential energy surface.

Funder

North Atlantic Treaty Organization

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP05703B

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