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Updated: Feb 11, 2026

Generation of Native Chromatin Immunoprecipitation Sequencing Libraries for Nucleosome Density Analysis
Published on: December 12, 2017
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials
Wenli Zou1,2, Ziyu Cai3, Jiankang Wang3
1Institute of Modern Physics, Northwest University, Xi'an, Shaanxi, 710127, People's Republic of China.
Abstract:
Based on two-component relativistic atomic calculations, a free electron density function (EDF) library has been developed for nearly all the known ECPs of the elements Li (Z = 3) up to Ubn (Z = 120), which can be interfaced into modern quantum chemistry programs to save the .wfx wavefunction file. The applicability of this EDF library is demonstrated by the analyses of the quantum theory of atoms in molecules (QTAIM) and other real space functions on HeCuF, PtO42+, OgF4 , and TlCl3 (DMSO)2 . When a large-core ECP is used, it shows that the corrections by EDF may significantly improve the properties of some density-derived real space functions, but they are invalid for the wavefunction-depending real space functions. To classify different chemical bonds and especially some nonclassical interactions, a list of universal criteria has also been proposed. © 2018 Wiley Periodicals, Inc.
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