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4 articles related to "First Principles Density Functional Theory"

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Articles

Original Research

Published on 19 Mar 2025

A first-principles density functional theory study on the piezocatalytic activity of tetragonal perovskite PbTiO3

in Chemical Physics and Physical Chemistry

Xinyi Sun
Xiangyu Zhu
Erjun Kan
Cheng Zhan

Frontiers in Physics

doi 10.3389/fphy.2025.1562239

2,594 views

Original Research

Published on 26 Feb 2026

Symmetry, bonding, and wannier function construction in the PF6− molecule: a first-principles case study

in Condensed Matter Physics

Paul M. Masanja
Esther J. Tarimo
P. V. Kanaka Rao
Vijay Singh
Bernard Mwankemwa
Javier Junquera

Frontiers in Physics

doi 10.3389/fphy.2026.1764641

128 views

Original Research

Published on 21 Jan 2025

The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation

in Microbiological Chemistry and Geomicrobiology

Xing-fu Zheng
Jin-lan Xia
Zhen-yuan Nie
Hong-peng Cao
Rui-Jia Hu
Yu-ting Liang
Hong-chang Liu

Frontiers in Microbiology

doi 10.3389/fmicb.2025.1475572

1,922 views

Review

Published on 10 Dec 2018

Metal-Free Graphitic Carbon Nitride Photocatalyst Goes Into Two-Dimensional Time

in Green and Sustainable Chemistry

Gang Zhao
Hongcen Yang
Mengqi Liu
Xijin Xu

Frontiers in Chemistry

doi 10.3389/fchem.2018.00551

10,041 views
52 citations