Xing‐Liang Peng

Institute for History of Natural Sciences — China

Engineering · Physical Sciences

11h-index460citations24works1.02yr avg
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Research Topics

Perovskite Materials and Applications(7), TiO2 Photocatalysis and Solar Cells(5), Organic Electronics and Photovoltaics(5), Conducting polymers and applications(5), Advanced Photocatalysis Techniques(3)

Publications24 total

ABACUS: An electronic structure analysis package for the AI era
The Journal of Chemical Physics·2025· 2 cited
Open-source density functional theory software ABACUS: promoting the development of large atomic-scale machine learning pre-trained models
Chinese Science Bulletin (Chinese Version)·2025· 1 citedOpen Access
Integrating Deep-Learning-Based Magnetic Model and Non-Collinear Spin-Constrained Method: Methodology, Implementation and Application
arXiv (Cornell University)·2025Open Access
ABACUS: An Electronic Structure Analysis Package for the AI Era
arXiv (Cornell University)·2025· 1 citedOpen Access
Electron Density Learning of Z-Bonds in Ionic Liquids and Its Application
The Journal of Physical Chemistry Letters·2023· 9 cited
Effect of Strong Intermolecular Interaction in 2D Inorganic Molecular Crystals
Journal of the American Chemical Society·2021· 29 cited
Azatriphenylene-based D-A-D-typed hole-transporting materials for perovskite solar cells with tunable energy levels and high mobility
Solar Energy·2021· 38 citedOpen Access
Influences of dynamic and static disorder on the carrier mobility of BTBT-C12 derivatives: a multiscale computational study
Nanoscale·2021· 8 cited
Accelerating evaluation of the mobility of ionic liquid-modulated PEDOT flexible electronics using machine learning
Journal of Materials Chemistry A·2021· 14 cited
Ionic liquid decoration for the hole transport improvement of PEDOT
Materials Advances·2021· 8 citedOpen Access
Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study
Synthetic Metals·2020· 23 cited
Effect of CeO2 addition on crystallization and thermophysical properties of Li2O-ZnO-SiO2 glass-ceramics
Journal of Ceramic Processing Research·2020· 1 citedOpen Access
Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives
Physical Chemistry Chemical Physics·2020· 10 citedOpen Access
Understanding the effects of the co-sensitizing ratio on the surface potential, electron injection efficiency, and Förster resonance energy transfer
Physical Chemistry Chemical Physics·2020· 6 cited
Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study
Physical Chemistry Chemical Physics·2020· 20 cited
Boosting the performance of D–A–D type hole-transporting materials for perovskite solar cells <i>via</i> tuning the acceptor group
New Journal of Chemistry·2020· 27 cited
Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior
ChemPhotoChem·2019· 16 cited
Theoretical study of non-Hammett<i>vs.</i>Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Physical Chemistry Chemical Physics·2017· 20 citedOpen Access
Extending donor size in D-A-π-A organic dye for dye sensitized solar cells: Anti-aggregation and improving electron injection
Journal of Molecular Graphics and Modelling·2017· 3 cited
The electron injection rate in CdSe quantum dot sensitized solar cells: from a bifunctional linker and zinc oxide morphology
Nanoscale·2017· 7 cited
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Frequent Co-authors

Wei‐Lu Ding(15), Zhu‐Zhu Sun(10), Ze‐Sheng Li(9), Shuai Feng(5), Hongyan He(5), Quan‐Song Li(4), Daye Zheng(4), Mohan Chen(4), Lluı́s Blancafort(3), Denghui Lu(3), Zhuoyuan Li(3), Tongqi Wen(3), Weiqing Zhou(3), Zhigang Shuai(2), Yumiao Lu(2), Chenlu Wang(2), Yaqin Zhang(2), Suojiang Zhang(2), Qianrui Liu(2), Peize Lin(2)