陈玉红｜兰州理工大学｜学者主页

2026

Ag与点缺陷共存对ZnO电磁光学性质影响的第一性原理研究

张梅玲，陈玉红，张材荣，张丽萍，李公平，元丽华

《原子与分子物理学报》

DOI

2026

Enabling High‐Loading Aqueous Zinc–Sulfur Batteries Via a Ni Single‐Atom Catalytic Host with Hierarchical Sulfur Reservoirs

Zuoshu Wang, Xueyan Yang, Guochao Zhao, De-Wei Wang, Yuhong Chen

ENERGY & ENVIRONMENTAL MATERIALS

DOI

2026

4d orbital ruthenium doping enables high-capacity and stable α-MnO2 cathodes for aqueous zinc-ion batteries.

Xinyang Zhang, Guochao Zhao, Xueya Yang, De-Wei Wang, Yuhong Chen, Chunping Hou

Dalton Transactions

DOI

2026

Low-polarization aqueous zinc-tellurium batteries enabled by hierarchical porous carbon host coupled with iodide additive

Yingjun Wei, Xueyan Yang, Guochao Zhao, De-Wei Wang, Yuhong Chen

Journal of Power Sources

DOI

2026

Asymmetric Zn-N 4 -S configuration via second-shell sulfur doping for ultralow-polarization aqueous Zinc–Sulfur batteries

Zuoshu Wang, Xueyan Yang, G. Zhao, De-Wei Wang, Yuhong Chen

Nano Reseach

DOI

2026

Theoretical Study on Hydrogen Storage Properties of Alkali Metal‐Modified Holey Graphdiyne

Menglin Yang, Kongyang Zhao, Yuhong Chen, Kun Zhou, Yanhong Sun, Lai Xu

International Journal of Quantum Chemistry

DOI

2025

Lattice Engineering in MnO 2 via V 5 ⁺ Doping for High-Performance Aqueous Te-MnO 2 Batteries

Xinyang Zhang, Xiaoyu Yang, Yingjun Wei, De-Wei Wang, Yuhong Chen

Journal of Materials Chemistry A

DOI

2025

Phase transition-induced optimization approach for magnesium-ion storage in MnO2: Enabling high-performance in aqueous hybrid and asymmetric supercapacitors

Xinyang Zhang, Yingjun Wei, Xiaoyu Yang, Chunping Hou, Yuhong Chen, De-Wei Wang

Journal of Energy Storage

DOI

2025

Dual-functional Fe3O4-decorated porous carbon nanosheets for kinetics-enhanced aqueous zinc-iodine batteries

De-Wei Wang, Xiangyu Kong, Zuoshu Wang, Xinyang Zhang, Jie Zhang, Yuhong Chen

Green Carbon

DOI

2025

Cationic doping engineering of vanadium-incorporated MnO₂ enables high-energy-density ammonium-ion hybrid capacitors

Jie Zhang, Yingjun Wei, Xiaoya Yang, De-Wei Wang, Chunping Hou, Yuhong Chen

Journal of Alloys and Compounds

DOI

2025

Integrating deep learning and symbolic regression for molecular design and virtual screening of organic solar cells

Long-Fei Lv, Cai‐Rong Zhang, Cuicui Sang, Xiaomeng Liu, Meiling Zhang, Ji-Jun Gong, Yuhong Chen, Hongshan Chen

npj Computational Materials

DOI

2025

Methane adsorption storage performance of Dodecanophene: A first-principles study

Kongyang Zhao, Yuhong Chen, Lai Xu, Ruifang Gao, Jiaxiu Li, Ruonan Feng

Fuel

DOI

2025

Enhancement of CH4 energy storage in Ti-decorated C6H2 porous graphene systems through the role of H2

Jialin Sun, Jiaming Ju, Yuhong Chen, Menglin Yang, Kongyang Zhao, Yanhong Sun, Kun Zhou, Lai Xu

Applied Surface Science

DOI

2025

Regulating the Photovoltaic Performance of Organic Solar Cells by Modifying the Y6 ‐Based Non‐Fullerene Acceptors: A Quantum Chemistry Study

Yu‐Tong Ren, Cai‐Rong Zhang, Meiling Zhang, Xiao‐Meng Liu, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

International Journal of Quantum Chemistry

DOI

2025

Machine learning theory for acceptor molecular design of D:A1:A2 ternary organic solar cells

Jinhong Li, Cai‐Rong Zhang, Ji-Jun Gong, Xiaomeng Liu, Zi‐Jiang Liu, Yuhong Chen, Youzhi Wu, Hongshan Chen

Physics Letters A

DOI

2025

Exploration of Alkali‐Metal‐Modified Holey Graphdiyne as a High‐Capacity CH 4 Fuel Storage System

Menglin Yang, Yuhong Chen, Yanhong Sun, Kun Zhou, Jialin Sun, Kongyang Zhao, Lai Xu

physica status solidi (RRL) - Rapid Research Letters

DOI

2025

Theoretical study of CH4 molecular storage properties of boron nitride nanotubes

Kun Zhou, Yuhong Chen, Li Chen, Zhiwei Chen, Menglin Yang, Yanhong Sun

Diamond and Related Materials

DOI

2025

Hydrogen storage performance of the TPO–graphene system: first-principles calculations

Lai Xu, Yuhong Chen, Kongyang Zhao, Jiaxiu Li, Ruifang Gao, Ruonan Feng

Physical Chemistry Chemical Physics

DOI

2024

Recent progress in high-voltage P2-NaxTMO2 materials and their future perspectives

Manni Li, Weiqi Lin, Yurong Ji, Lianyu Guan, Linyuan Qiu, Yuhong Chen, Qiao-Yu Lu, Xiang Ding

RSC Advances

DOI

2024

First-principles study of the hydrogen storage properties of Irida-graphene

Yanhong Sun, Yuhong Chen, Menglin Yang, Kun Zhou, Jia‐Lin Sun, Kongyang Zhao, Lai Xu

Physical Chemistry Chemical Physics

DOI

2024

Study of hydrogen storage properties of Na modified 6,6,12-graphyne

Caicai Zhou, Cheng‐Hui Chen, Jialin Sun, Yuhong Chen

Journal of Energy Storage

DOI

2024

Theoretical study on the effect of end groups and core ring numbers in non-fullerene acceptors for organic solar cells

Li Ma, Cai‐Rong Zhang, Meiling Zhang, Xiaomeng Liu, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Physics Letters A

DOI

2024

The first principle study on the hydrogen storage properties of monolayer and bilayer α-graphyne decorated by alkali metal atoms

Jialin Sun, Sibo Chen, Yuhong Chen, Yuhong Chen, Kongyang Zhao, Menglin Yang, Yanhong Sun, Caicai Zhou, Caicai Zhou, Lai Xu

Surfaces and Interfaces

DOI

2024

Molecular Design and High‐Throughput Virtual Screening of Electron Donor and Non‐fullerene Acceptors for Organic Solar Cells

Rui Cao, Cai‐Rong Zhang, Ming Li, Xiao‐Meng Liu, Meiling Zhang, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Solar RRL

DOI

2024

Machine Learning Study on the Virtual Screening of Donor–Acceptor Pairs for Organic Solar Cells

Ming Li, Cai‐Rong Zhang, Meiling Zhang, Ji-Jun Gong, Xiao‐Meng Liu, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

physica status solidi (a)

DOI

2023

Machine learning study of D:A1:A2 ternary organic solar cells

Jinhong Li, Cai‐Rong Zhang, Meiling Zhang, Xiaomeng Liu, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Organic Electronics

DOI

2023

Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Li Ma, Cai‐Rong Zhang, Meiling Zhang, Xiao‐Meng Liu, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Advanced Theory and Simulations

DOI

2023

Machine learning study on organic solar cells and virtual screening of designed non-fullerene acceptors

Cai‐Rong Zhang, Ming Li, Miao Zhao, Ji-Jun Gong, Xiaomeng Liu, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Journal of Applied Physics

DOI

2023

First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne

Zhiwei Chen, Qiuyu Zhao, Yuhong Chen, Jialin Sun, Meiling Zhang, Cuicui Sang, Cai‐Rong Zhang

International Journal of Quantum Chemistry

DOI

2023

Co-adsorption of hydrogen and methane can improve the energy storage capacity of Mn-modified graphene

Jialin Sun, Jiaming Ju, Yuhong Chen, Li Chen, Zhiwei Chen, Cheng‐Hui Chen

Journal of Energy Storage

DOI

2023

Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Cai‐Rong Zhang, Hai‐Yuan Yu, Meiling Zhang, Xiaomeng Liu, Yuhong Chen, Zi‐Jiang Liu, Youzhi Wu, Hongshan Chen

Physical Chemistry Chemical Physics

DOI

2023

Storage properties of 6,6,12-graphyne methane: a Monte Carlo and first-principles study

Cheng‐Hui Chen, Yuhong Chen, Jialin Sun, Zhiwei Chen, Caicai Zhou, Meiling Zhang, Cuicui Sang, Cai‐Rong Zhang

New Journal of Chemistry

DOI

2022

Molecular stacking pattern effects in heterojunction of D18 : Y6 organic solar cell

Miao Zhao, Cai‐Rong Zhang, Meiling Zhang, Xiao‐Meng Liu, Ji-Jun Gong, Zi‐Jiang Liu, Yuhong Chen, Hongshan Chen

International Journal of Quantum Chemistry

DOI

2022

First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4 adsorbent

Qiuyu Zhao, Jiaming Ju, Yuhong Chen, Wenhui Xu, Yingjie Zhao, Meiling Zhang, Cuicui Sang, Cai‐Rong Zhang

Journal of Applied Physics

DOI

2022

First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane

Qiuyu Zhao, Yuhong Chen, Wenhui Xu, Jiaming Ju, Yingjie Zhao, Meiling Zhang, Cuicui Sang, Cai‐Rong Zhang

Chemical Physics Letters

DOI

2022

Open-Circuit Voltage Loss and Dielectric Constants as New Descriptors in Machine Learning Study on Organic Photovoltaics

Bing Kuan Yang, Cai‐Rong Zhang, Yu Wang, Miao Zhao, Hai‐Yuan Yu, Zi‐Jiang Liu, Xiao‐Meng Liu, Yuhong Chen, Youzhi Wu, Hongshan Chen

International Journal of Quantum Chemistry

DOI

2021

First-principles study on methane storage properties of porous graphene modified with Mn

Qiuyu Zhao, Yingjie Zhao, Yuhong Chen, Jiaming Ju, Wenhui Xu, Meiling Zhang, Cuicui Sang, Cai‐Rong Zhang

Applied Physics A

DOI

2021

First‐principles study on the methane adsorption properties by Ti‐modified graphyne

Wenhui Xu, Yuhong Chen, Yingjie Zhao, Meiling Zhang, Ranran Tian, Cai‐Rong Zhang

International Journal of Quantum Chemistry

DOI

2021

First‐Principles Study on Methane Adsorption Performance of Ti‐Modified Porous Graphene

Yingjie Zhao, Yuhong Chen, Wenhui Xu, Meiling Zhang, Cai‐Rong Zhang

physica status solidi (b)

DOI

2021

Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6

Hong Chen, Cai‐Rong Zhang, Zi‐Jiang Liu, Ji-Jun Gong, Meiling Zhang, Youzhi Wu, Yuhong Chen, Hongshan Chen

Chemical Physics Letters

DOI

2021

A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions

Ruirong Bai, Cai‐Rong Zhang, Zi‐Jiang Liu, Xiao-Juan Lu, Youzhi Wu, Yuhong Chen, Hongshan Chen

Journal of Photochemistry and Photobiology A Chemistry

DOI

2021

Methane adsorption properties of N-doped graphdiyne: a first-principles study

Wenhui Xu, Yuhong Chen, Yingjie Zhao, Meiling Zhang, Ranran Tian, Cai‐Rong Zhang

Structural Chemistry

DOI

2020

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Yingjie Zhao, Yuhong Chen, Mingxia Song, Xiaocong Liu, Wenhui Xu, Meiling Zhang, Cai‐Rong Zhang

Advanced Theory and Simulations

DOI

2020

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Peng Xu, Cai‐Rong Zhang, Youzhi Wu, Lihua Yuan, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

The Journal of Physical Chemistry A

DOI

2020

First-Principles Study on Methane (CH 4 ) Storage Properties of Graphdiyne

Wenhui Xu, Yuhong Chen, Mingxia Song, Xiaocong Liu, Yingjie Zhao, Meiling Zhang, Cai‐Rong Zhang

The Journal of Physical Chemistry C

DOI

2020

A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

Mingxia Song, Yuhong Chen, Xiaocong Liu, Wenhui Xu, Yingjie Zhao, Meiling Zhang, Cai‐Rong Zhang

Physics Letters A

DOI

2020

Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: a comparative study of BTPT-4F and BTPTT-4F

Ruirong Bai, Cai‐Rong Zhang, Youzhi Wu, Meiling Zhang, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

New Journal of Chemistry

DOI

2019

(Mg（BH4）2)n团簇结构与性质的密度泛函理论研究

范嘉佳，张梅玲，陈玉红

《原子与分子物理学报》

2019

Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study

Xiaocong Liu, Yuhong Chen, Meiling Zhang, Cai‐Rong Zhang

Chemical Physics Letters

DOI

2019

Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction

Ruirong Bai, Cai‐Rong Zhang, Youzhi Wu, Lihua Yuan, Meiling Zhang, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

International Journal of Quantum Chemistry

DOI

2019

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

Jing Wang, Yuhong Chen, Lihua Yuan, Meiling Zhang, Cai‐Rong Zhang

Molecules

DOI

2019

First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine

Tian Jin, Yuhong Chen, Jing Wang, Tingting Liu, Meiling Zhang, Cai‐Rong Zhang

Molecules

DOI

2018

The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy

Jiajia Fan, Yuhong Chen, Jing Wang, Tingting Liu, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang

International Journal of Modern Physics C

DOI

2018

Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Changchang Pan, Yuhong Chen, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang

Materials

DOI

2018

Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface

Yuhong Chen, Jiajia Fan, Tingting Liu, Jing Wang, Meiling Zhang, Cai‐Rong Zhang

International Journal of Hydrogen Energy

DOI

2017

First Principles Study on the Adsorption of H2 Molecules on Mg3N2 Surface

Yuhong Chen, Tingtinga Liu, Meiling Zhang, Lihua Yuan, Caironga Zhang

《化学学报》

DOI

2017

Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

Tingting Liu, Yuhong Chen, Haifeng Wang, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang

Materials

DOI

2017

A first-principles study of gas molecule adsorption on borophene

Tingting Liu, Yuhong Chen, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang, Jing Wang, Jiajia Fan

AIP Advances

DOI

2017

Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

Lihua Yuan, Long Kang, Yuhong Chen, Daobing Wang, Jijun Gong, Chunni Wang, Meiling Zhang, Xiaojuan Wu

Applied Surface Science

DOI

2017

The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage

Yang Zhang, Cai‐Rong Zhang, Lihua Yuan, Meiling Zhang, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

Materials Chemistry and Physics

DOI

2017

The role of electronic donor moieties in porphyrin dye sensitizers for solar cells: Electronic structures and excitation related properties

Shuai-Hu Li, Cai‐Rong Zhang, Lihua Yuan, Meiling Zhang, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

Journal of Renewable and Sustainable Energy

DOI

2017

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

Yuhong Chen, Jing Wang, Lihua Yuan, Meiling Zhang, Cai‐Rong Zhang

Materials

DOI

2017

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Changchang Pan, Yuhong Chen, Na Wu, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang

Materials

DOI

2016

Mg3N2团簇吸附H的密度泛函理论研究

陈玉红，李文强，张梅玲，张材荣，康龙，罗永春

《稀有金属材料与工程》

2016

First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene

Lihua Yuan, Yuhong Chen, Long Kang, Cai‐Rong Zhang, Daobing Wang, Chunni Wang, Meiling Zhang, Xiaojuan Wu

Applied Surface Science

DOI

2016

A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties

Xing-Yu Li, Cai‐Rong Zhang, Lihua Yuan, Meiling Zhang, Yuhong Chen, Zi‐Jiang Liu

The European Physical Journal D

DOI

2016

First-principle study of O vacancy on LaNiO3 (001) surface

Changchang Pan, Yuhong Chen, Na Wu, Meiling Zhang, Lihua Yuan, Cai‐Rong Zhang

International Journal of Hydrogen Energy

DOI

2015

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

Jingang Ma, Cai‐Rong Zhang, Ji-Jun Gong, Youzhi Wu, Shengzhong Kou, Hua Yang, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

Materials

DOI

2015

The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

Cai‐Rong Zhang, Jingang Ma, Jian-Wu Zhe, Neng‐Zhi Jin, Yu-Lin Shen, Youzhi Wu, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2014

The adsorption of α-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study

Jingang Ma, Cai‐Rong Zhang, Ji-Jun Gong, Bing Yang, Haimin Zhang, Wei Wang, Youzhi Wu, Yuhong Chen, Hongshan Chen

The Journal of Chemical Physics

DOI

2014

First-Principle Study of H2Adsorption on Mg3N2(110) Surface

Yuhong Chen, Bingwen Zhang, Cai‐Rong Zhang, Meiling Zhang, Long Kang, Yong‐Chun Luo

Chinese Physics Letters

DOI

2014

The role of terminal groups in electronic structures and related properties: The case of push–pull porphyrin dye sensitizers for solar cells

Cai‐Rong Zhang, Li-Heng Han, Jian-Wu Zhe, Neng‐Zhi Jin, Yu-Lin Shen, Ji-Jun Gong, Haimin Zhang, Yuhong Chen, Zi‐Jiang Liu

Computational and Theoretical Chemistry

DOI

2014

First‐Principle Study of H2 Adsorption on LaFeO3(110) Surface

Yuhong Chen, Bingwen Zhang, Liang Yang, Meiling Zhang, Cai‐Rong Zhang, Long Kang, Yong‐Chun Luo

Journal of Nanomaterials

DOI

2013

(SiC)n（n=1～5）团簇的结构与性质的密度泛函理论研究

张梅玲，陈玉红，李公平，张材荣

《原子与分子物理学报》

2013

H2分子在Li2NH（110）表面吸附的第一性原理研究

陈玉红，吕晓霞，杜瑞，董肖，张材荣，康龙，罗永春

《稀有金属材料与工程》

2013

Understanding the Electronic Structures and Absorption Properties of Porphyrin Sensitizers YD2 and YD2-o-C8 for Dye-Sensitized Solar Cells

Li-Heng Han, Cai‐Rong Zhang, Jian-Wu Zhe, Neng‐Zhi Jin, Yu-Lin Shen, Wei Wang, Ji-Jun Gong, Yuhong Chen, Zi‐Jiang Liu

International Journal of Molecular Sciences

DOI

2013

Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design

Cai‐Rong Zhang, Li-Heng Han, Jian-Wu Zhe, Neng‐Zhi Jin, Daobing Wang, Xuan Wang, Youzhi Wu, Yuhong Chen, Zi‐Jiang Liu, Hongshan Chen

Computational and Theoretical Chemistry

DOI

2012

Mg（NH2）2与LiH放氢反应机理的密度泛函理论研究

陈玉红，董肖，吕晓霞，张梅玲，张材荣，康龙，罗永春

《计算物理》

2012

NH3与MH（M=Li,Na）反应机理的密度泛函理论研究

董肖，陈玉红，吕晓霞

《原子与分子物理学报》

2012

NH3分子在LiH（100）表面吸附的第一性原理研究

吕晓霞，陈玉红，董肖

《原子与分子物理学报》

2012

Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells

Cai‐Rong Zhang, Li Liu, Jian-Wu Zhe, Neng‐Zhi Jin, Lihua Yuan, Yuhong Chen, Zhiqiang Wei, Youzhi Wu, Zi‐Jiang Liu, Hongshan Chen

Journal of Molecular Modeling

DOI

2012

Electronic structures and optical properties of organic dye sensitizer NKX derivatives for solar cells: A theoretical approach

Cai‐Rong Zhang, Li Liu, Zi‐Jiang Liu, Yu-Lin Shen, Yitong Sun, Youzhi Wu, Yuhong Chen, Lihua Yuan, Wei Wang, Hongshan Chen

Journal of Molecular Graphics and Modelling

DOI

2011

H2分子在Li3N（100）表面吸附的第一性原理研究

杜瑞，陈玉红，张致龙，王伟超，张材荣，康龙，罗永春

《化学学报》

2011

(CuAu3)n和（Cu3Au）n（n=1～15）团簇基态能量和结构的Monte Carlo模拟研究

张梅玲，陈玉红，李公平，张材荣

《原子与分子物理学报》

2011

(KN3)n（n=1～5）团簇结构与性质的密度泛函理论研究

王伟超，陈玉红，杜瑞，张致龙，张材荣

《原子与分子物理学报》

2011

(HCaN3)n（n=1～5）团簇结构与性质的密度泛函理论研究

陈玉红，张致龙，任宝兴，张材荣，杜瑞，王伟超

《化学学报》

2011

Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells

Cai‐Rong Zhang, Zi‐Jiang Liu, Yitong Sun, Yu-Lin Shen, Yuhong Chen, Yanjun Liu, Wei Wang, Haiming Zhang

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2010

碱土金属叠氮化合物（MgN6）n（n=1～5）团簇结构与性质的密度泛函理论研究

任宝兴，陈玉红，曹一杰，康龙，张材荣，罗永春

《无机化学学报》

2009

MgmBn团簇层状结构的密度泛函理论研究

陈玉红，康龙，罗永春，张材荣，武志敏

《稀有金属材料与工程》

2009

有机染料敏化剂JK16和JK17的几何结构、电子结构及相关性质(英文)

张材荣，吴有智，陈玉红，陈宏善

《物理化学学报》

2009

LiNH2晶体结构和电子结构的第一性原理研究

于大龙，陈玉红

《甘肃科学学报》

2009

Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran

Cai‐Rong Zhang, Zi‐Jiang Liu, Yuhong Chen, Jun Ma, Hongshan Chen, Meiling Zhang

Chinese Journal of Chemical Physics

DOI

2009

DFT and TD-DFT study on structure and properties of organic dye sensitizer TA-St-CA

Cai‐Rong Zhang, Zi‐Jiang Liu, Yuhong Chen, Hongshan Chen, Youzhi Wu, Wangjun Feng, Daobing Wang

Current Applied Physics

DOI

2009

Geometry, Electronic Structure, and Related Properties of Dye Sensitizer: 3,4-bis[1-(carboxymethyl)-3-indolyl]-1H-pyrrole-2,5-dione

Cai‐Rong Zhang, Youzhi Wu, Yuhong Chen, Yutian Ding, Ding-jun Zhang, Hongshan Chen

Chinese Journal of Chemical Physics

DOI

2009

WITHDRAWN: DFT and TD-DFT study on the sensitizer for dye sensitized solar cell: porphyrin catechol

Cai‐Rong Zhang, Hongshan Chen, Yuhong Chen, Youzhi Wu, Wangjun Feng, Daobin Wang

Current Applied Physics

DOI

2008

(LiN3)n（n=1～2）团簇的密度泛函研究

陈玉红，康龙，张材荣，罗永春

《原子与分子物理学报》

2008

Mg2Bn（n=4～9）团簇结构与性质的DFT研究

武志敏，陈玉红，罗永春，张材荣

《原子与分子物理学报》

2008

染料敏化太阳能电池光敏剂卟啉儿茶酚的密度泛函和含时密度泛函研究(英文)

张材荣，陈玉红，蒲忠胜，魏智强，王道斌，吴有智，陈宏善

《原子与分子物理学报》

2008

(Mg3N2)n（n=1～4）团簇结构与性质的密度泛函研究

陈玉红，康龙，张材荣，罗永春，武志敏，张梅玲

《无机化学学报》

2008

[Ca（NH2）2]n（n=1～5）团簇的密度泛函理论研究

陈玉红，康龙，张材荣，罗永春，李延龙，元丽华

《化学学报》

2008

亚甲基富勒烯衍生物[6,6]-苯基-C61丁酸甲酯的密度泛函研究（英文）

张材荣，陈宏善，陈玉红，魏智强，蒲忠胜

《物理化学学报》

2008

DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells

Cai‐Rong Zhang, Zi‐Jiang Liu, Yuhong Chen, Chen Hong-Shan, Youzhi Wu, Lihua Yuan

Journal of Molecular Structure THEOCHEM

DOI

2008

Structures and electronic properties of SimN8-m(0 <m< 8) clusters: a density functional theory study

Cai‐Rong Zhang, Yuhong Chen, Wang Daobin, Youzhi Wu, Chen Hong-Shan

Chinese Physics B

DOI

2008

Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

Cai‐Rong Zhang, WanZhen Liang, Hongshan Chen, Yuhong Chen, Zhiqiang Wei, Youzhi Wu

Journal of Molecular Structure THEOCHEM

DOI

2007

Si4N4团簇结构与性质的密度泛函理论研究（英文）

张材荣，许广济，陈宏善，陈玉红，李维学

《原子与分子物理学报》

2007

pH值对共沉淀制备的LiCo1/3Ni1/3Mn1/3O2结构与电化学性能的影响

陈玉红，唐致远，汪亮

《功能材料》

2007

(MgB2)n（n=1～3）团簇结构与性质的密度泛函研究

陈玉红，张材荣，康龙，罗永春

《计算物理》

2007

层状锂钴镍锰氧化物交流阻抗谱的研究

陈玉红，唐致远，贺艳兵

《无机材料学报》

2007

(LiN3)n（n=1～2）团簇结构与性质的密度泛函研究

陈玉红，康龙，张材荣，罗永春

《原子与分子物理学报》

2006

锂离子电池热稳定性添加剂的研究进展

贺艳兵，唐致远，宋全生，陈玉红，刘强

《材料导报》

2006

(AB)8（AB=BN, AlP, GaAs, InSb）团簇环状结构与性质的密度泛函理论研究

张材荣，陈宏善，陈玉红，冯旺军，许广济

《无机化学学报》

2006

(XB2)2（X=Al,Be,Na,Mg）团簇的密度泛函研究

陈玉红，张材荣，康龙，罗永春

《原子与分子物理学报》

2006

Structures and properties of Si6N8 clusters: Genetic algorithm and density functional theory approach

Cai‐Rong Zhang, Hongshan Chen, Guangji Xu, Yuhong Chen, Hao‐Li Zhang

Journal of Molecular Structure THEOCHEM

DOI

2005

He原子非相对论基态能量的变分计算(英文)

刘玉孝，陈玉红，张丽杰

《原子与分子物理学报》

2005

Al8P8团簇环状结构与性质的密度泛函理论研究

张材荣，陈宏善，陈玉红，冯旺军，李维学，许广济，寇生中

《物理化学学报》

2005

B3+离子基态能量与波函数的变分计算

陈玉红，何忠芳，李延龙

《兰州理工大学学报》

2004

Be++离子基态非相对论能量和波函数的变分计算

陈玉红

《原子与分子物理学报》

2004

计算双电子原子基态能量的坐标张弛变分法

陈玉红，赵书城

《计算物理》

2003

He和类He离子基态能量与波函数的变分计算

陈玉红，赵书城，刘玉孝，张丽杰

《原子与分子物理学报》

2003

He原子基态能量与波函数的变分计算

陈玉红，李延龙

《兰州理工大学学报》

精选作品

期刊论文

Ag与点缺陷共存对ZnO电磁光学性质影响的第一性原理研究

Enabling High‐Loading Aqueous Zinc–Sulfur Batteries Via a Ni Single‐Atom Catalytic Host with Hierarchical Sulfur Reservoirs

4d orbital ruthenium doping enables high-capacity and stable α-MnO2 cathodes for aqueous zinc-ion batteries.

Low-polarization aqueous zinc-tellurium batteries enabled by hierarchical porous carbon host coupled with iodide additive

Asymmetric Zn-N 4 -S configuration via second-shell sulfur doping for ultralow-polarization aqueous Zinc–Sulfur batteries

Theoretical Study on Hydrogen Storage Properties of Alkali Metal‐Modified Holey Graphdiyne

Lattice Engineering in MnO 2 via V 5 ⁺ Doping for High-Performance Aqueous Te-MnO 2 Batteries

Phase transition-induced optimization approach for magnesium-ion storage in MnO2: Enabling high-performance in aqueous hybrid and asymmetric supercapacitors

Dual-functional Fe3O4-decorated porous carbon nanosheets for kinetics-enhanced aqueous zinc-iodine batteries

Cationic doping engineering of vanadium-incorporated MnO₂ enables high-energy-density ammonium-ion hybrid capacitors

Integrating deep learning and symbolic regression for molecular design and virtual screening of organic solar cells

Methane adsorption storage performance of Dodecanophene: A first-principles study

Enhancement of CH4 energy storage in Ti-decorated C6H2 porous graphene systems through the role of H2

Regulating the Photovoltaic Performance of Organic Solar Cells by Modifying the Y6 ‐Based Non‐Fullerene Acceptors: A Quantum Chemistry Study

Machine learning theory for acceptor molecular design of D:A1:A2 ternary organic solar cells

Exploration of Alkali‐Metal‐Modified Holey Graphdiyne as a High‐Capacity CH 4 Fuel Storage System

Theoretical study of CH4 molecular storage properties of boron nitride nanotubes

Hydrogen storage performance of the TPO–graphene system: first-principles calculations

Recent progress in high-voltage P2-NaxTMO2 materials and their future perspectives

First-principles study of the hydrogen storage properties of Irida-graphene

Study of hydrogen storage properties of Na modified 6,6,12-graphyne

Theoretical study on the effect of end groups and core ring numbers in non-fullerene acceptors for organic solar cells

The first principle study on the hydrogen storage properties of monolayer and bilayer α-graphyne decorated by alkali metal atoms

Molecular Design and High‐Throughput Virtual Screening of Electron Donor and Non‐fullerene Acceptors for Organic Solar Cells

Machine Learning Study on the Virtual Screening of Donor–Acceptor Pairs for Organic Solar Cells

Machine learning study of D:A1:A2 ternary organic solar cells

Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells

Machine learning study on organic solar cells and virtual screening of designed non-fullerene acceptors

First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne

Co-adsorption of hydrogen and methane can improve the energy storage capacity of Mn-modified graphene

Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Storage properties of 6,6,12-graphyne methane: a Monte Carlo and first-principles study

Molecular stacking pattern effects in heterojunction of D18 : Y6 organic solar cell

First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4 adsorbent

First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane

Open-Circuit Voltage Loss and Dielectric Constants as New Descriptors in Machine Learning Study on Organic Photovoltaics

First-principles study on methane storage properties of porous graphene modified with Mn

First‐principles study on the methane adsorption properties by Ti‐modified graphyne

First‐Principles Study on Methane Adsorption Performance of Ti‐Modified Porous Graphene

Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6

A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions

Methane adsorption properties of N-doped graphdiyne: a first-principles study

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

First-Principles Study on Methane (CH 4 ) Storage Properties of Graphdiyne

A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: a comparative study of BTPT-4F and BTPTT-4F

(Mg（BH4）2)n团簇结构与性质的密度泛函理论研究

Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study

Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine

The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy

Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface

First Principles Study on the Adsorption of H2 Molecules on Mg3N2 Surface

Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

A first-principles study of gas molecule adsorption on borophene

Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage

The role of electronic donor moieties in porphyrin dye sensitizers for solar cells: Electronic structures and excitation related properties

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

A First Principles Study of H2 Adsorption on LaNiO3(001) Surfaces

Mg3N2团簇吸附H的密度泛函理论研究

First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene

A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties

First-principle study of O vacancy on LaNiO3 (001) surface

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

The adsorption of α-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study

First-Principle Study of H2Adsorption on Mg3N2(110) Surface

The role of terminal groups in electronic structures and related properties: The case of push–pull porphyrin dye sensitizers for solar cells

First‐Principle Study of H2 Adsorption on LaFeO3(110) Surface

(SiC)n（n=1～5）团簇的结构与性质的密度泛函理论研究

H2分子在Li2NH（110）表面吸附的第一性原理研究

Understanding the Electronic Structures and Absorption Properties of Porphyrin Sensitizers YD2 and YD2-o-C8 for Dye-Sensitized Solar Cells

Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design

Mg（NH2）2与LiH放氢反应机理的密度泛函理论研究