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5 articles related to "Homo Lumo Gaps"

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Articles

Original Research

Published on 08 Sep 2020

Electrochemical Synthesis and Electro-Optical Properties of Dibenzothiophene/Thiophene Conjugated Polymers With Stepwise Enhanced Conjugation Lengths

in Organic Chemistry

Kaiwen Lin
Caiting Li
Wang Tao
Jilong Huang
Qinghua Wu
Zijin Liu
Yangfan Zhang
Da Wang
Xi Liu

Frontiers in Chemistry

doi 10.3389/fchem.2020.00819

6,118 views
15 citations

Original Research

Published on 06 Jan 2023

Computational design of quinone electrolytes for redox flow batteries using high-throughput machine learning and theoretical calculations

in Computational Methods in Chemical Engineering

Fei Wang
Jipeng Li
Zheng Liu
Tong Qiu
Jianzhong Wu
Diannan Lu

Frontiers in Chemical Engineering

doi 10.3389/fceng.2022.1086412

4,983 views
5 citations

Original Research

Published on 17 Nov 2021

HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation

in Engine and Automotive Engineering

Yabei Xu
Qingzhao Chu
Dongping Chen
Andrés Fuentes

Frontiers in Mechanical Engineering

doi 10.3389/fmech.2021.744001

18,779 views
34 citations

Original Research

Published on 28 Sep 2021

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

in Quantum Materials

Muhammad Imran
Muhammad Jawwad Saif
Tahir Farooq
Javed Iqbal

Frontiers in Materials

doi 10.3389/fmats.2021.755332

5,272 views
2 citations

Original Research

Published on 12 Jan 2026

Computational-experimental integration identifies potent carbohydrate-hydrolyzing enzyme inhibitors from Nardostachys jatamansi: molecular docking, dynamics and pharmacokinetic predictions

in Experimental Pharmacology and Drug Discovery

Muhammad Javid Iqbal
Iqra Malik
Gonzalo Bernal
Alexis M. Salas-Burgos
Luis A. Salazar

Frontiers in Pharmacology

doi 10.3389/fphar.2025.1713452

1,042 views