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Journal Articles

Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo₂CO₂ MXene

Mengyue Li, Yuwen Cheng, Cuiping Shao, Yongtao Li

Chin. J. Chem. Phys. 38, 199–211 (2025)

https://doi.org/10.1063/1674-0068/cjcp2401006

Published: April 2025

View articletitled, Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo2CO2 MXene

Journal Articles

Effects of benzene-fused position on photophysical properties of benzocoumarin-based two-photon fluorescent probes for HClO detection

Minghui Geng, Xuexue Ma, Xiayu Cheng, Tongshu Zhang, Ke Zhao

Chin. J. Chem. Phys. 38, 212–221 (2025)

https://doi.org/10.1063/1674-0068/cjcp2401009

Published: April 2025

View articletitled, Effects of benzene-fused position on photophysical properties of benzocoumarin-based two-photon fluorescent probes for HClO detection

Journal Articles

Vibrational mode selectivity in dissociative ionization of 2-ethoxyethanol: An IR-VUV NRIFD-IR spectroscopic study

Licheng Zhong, Ende Huang, Guosheng Wang, Jingning Xue, Wenrui Dong, Xueming Yang

Chin. J. Chem. Phys. 38, 156–163 (2025)

https://doi.org/10.1063/1674-0068/cjcp2403045

Published: April 2025

View articletitled, Vibrational mode selectivity in dissociative ionization of 2-ethoxyethanol: An IR-VUV NRIFD-IR spectroscopic study

Includes: Supplementary data

Journal Articles

Excited-state proton transfer dynamics of fisetin in acetonitrile and methanol

Long Yu, Yongchun Tan, Jie Zhao, Jian Luo

Chin. J. Chem. Phys. 38, 181–188 (2025)

https://doi.org/10.1063/1674-0068/cjcp2403043

Published: April 2025

View articletitled, Excited-state proton transfer dynamics of fisetin in acetonitrile and methanol

Includes: Supplementary data

Journal Articles

Machine learning density functional compatible with dispersion correction for non-covalent interactions

Yapeng Zhang, Zipeng An, JingChun Wang, Yao Wang, Rui-Xue Xu, Guan Hua Chen, Xiao Zheng

Chin. J. Chem. Phys. 38, 140–148 (2025)

https://doi.org/10.1063/1674-0068/cjcp2502013

Published: April 2025

View articletitled, Machine learning density functional compatible with dispersion correction for non-covalent interactions

Journal Articles

Electronic circular dichroism spectra calculation based on generalized energy-based fragmentation approach

Zhongye Wang, Ziyi Lv, Shuhua Li, Wei Li

Chin. J. Chem. Phys. 38, 102–112 (2025)

https://doi.org/10.1063/1674-0068/cjcp2404052

Published: February 2025

View articletitled, Electronic circular dichroism spectra calculation based on generalized energy-based fragmentation approach

Includes: Supplementary data

Journal Articles

Influence of defect structures on intervalley scattering in two-dimensional WSe₂ revealed by double-resonance raman spectroscopy

Yueqing Zhang, Yao Zhang, Zhen-Chao Dong

Chin. J. Chem. Phys. 38, 25–36 (2025)

https://doi.org/10.1063/1674-0068/cjcp2405070

Published: February 2025

View articletitled, Influence of defect structures on intervalley scattering in two-dimensional WSe2 revealed by double-resonance raman spectroscopy

Includes: Supplementary data

Journal Articles

Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Hang Li, Qiang Fu, Zhenyu Li

Chin. J. Chem. Phys. 38, 63–72 (2025)

https://doi.org/10.1063/1674-0068/cjcp2310099

Published: February 2025

View articletitled, Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Includes: Supplementary data

Journal Articles

Theoretical study on CO₂ hydrogenation on In₂O₃(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Xiang Li, Gang Fu

Chin. J. Chem. Phys. 38, 54–62 (2025)

https://doi.org/10.1063/1674-0068/cjcp2312125

Published: February 2025

View articletitled, Theoretical study on CO2 hydrogenation on In2O3(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Journal Articles

Dynamic intermolecular space for reversible CO₂ capture and release

Jin Zhou, Yanan Wang, Xiang Zhu, Jin Zhao, Hrvoje Petek, Shijing Tan, Bing Wang

Chin. J. Chem. Phys. 38, 8–16 (2025)

https://doi.org/10.1063/1674-0068/cjcp2409133

Published: February 2025

View articletitled, Dynamic intermolecular space for reversible CO2 capture and release

Includes: Supplementary data

Journal Articles

A new diabatic potential energy matrix for the two lowest electronic states of H₃

Yingyue Hong, Yafu Guan, Dong H. Zhang

Chin. J. Chem. Phys. 38, 37–44 (2025)

https://doi.org/10.1063/1674-0068/cjcp2404054

Published: February 2025

View articletitled, A new diabatic potential energy matrix for the two lowest electronic states of H3

Journal Articles

Methane activation by closed-shell tantalum sulfide anions TaS₃⁻

Qian Li, Xiao-Xiao Liu, Qing-Yu Liu, Sheng-Gui He

Chin. J. Chem. Phys. 37, 823–830 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407094

Published: December 2024

View articletitled, Methane activation by closed-shell tantalum sulfide anions TaS3−

Journal Articles

Exploration of vibrationally resolved threshold photoelectron spectrum of difluoromethane within photon energy range of 12.45–14.10 eV

Xueqi Cui, Xinlang Yang, Tongpo Yu, Xiaoguo Zhou, Shilin Liu

Chin. J. Chem. Phys. 37, 754–762 (2024)

https://doi.org/10.1063/1674-0068/cjcp2408109

Published: December 2024

View articletitled, Exploration of vibrationally resolved threshold photoelectron spectrum of difluoromethane within photon energy range of 12.45–14.10 eV

Journal Articles

Study on generation of metal–fluorides, YbF and PbF

Hailing Wang, Yan Mo, Jianuan Pan, Bowen Li, Fangyao Xu

Chin. J. Chem. Phys. 37, 769–776 (2024)

https://doi.org/10.1063/1674-0068/cjcp2408116

Published: December 2024

View articletitled, Study on generation of metal–fluorides, YbF and PbF

Journal Articles

First-principles study of blue phosphorene and graphene intralayer heterostructure as anode materials for rechargeable Li-ion batteries

Chunjie Sui, Jiale Ma, Songtao Zhao, Zhenyu Li

Chin. J. Chem. Phys. 37, 653–661 (2024)

https://doi.org/10.1063/1674-0068/cjcp2304035

Published: October 2024

View articletitled, First-principles study of blue phosphorene and graphene intralayer heterostructure as anode materials for rechargeable Li-ion batteries

Includes: Supplementary data

Journal Articles

Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C₂N-supported single atom catalysts

Chongchong Li, Li Sheng, Yanan Zhou, Wenhua Zhang

Chin. J. Chem. Phys. 37, 662–670 (2024)

https://doi.org/10.1063/1674-0068/cjcp2305048

Published: October 2024

View articletitled, Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C2N-supported single atom catalysts

Includes: Supplementary data

Journal Articles

First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes

Chang-Feng Zheng, Yan-Qi Mu, Zong-Liang Li, Guang-Ping Zhang

Chin. J. Chem. Phys. 37, 644–652 (2024)

https://doi.org/10.1063/1674-0068/cjcp2310096

Published: October 2024

View articletitled, First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes

Includes: Supplementary data

Journal Articles

Theoretical design of molecular diode based on thiol- and amino- terminated molecules

Xiaolong Yue, Min Zou, Xianfei Di, Ziqin Wang, Wei Hu

Chin. J. Chem. Phys. 37, 638–643 (2024)

https://doi.org/10.1063/1674-0068/cjcp2312138

Published: October 2024

View articletitled, Theoretical design of molecular diode based on thiol- and amino- terminated molecules

Includes: Supplementary data

Journal Articles

First-principles insights into Pt_n/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Yue-Tong Sun, Ju-Fang Zheng, Ya-Hao Wang, Xiao-Shun Zhou, Qiang Wan

Chin. J. Chem. Phys. 37, 582–590 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407089

Published: October 2024

View articletitled, First-principles insights into Ptn/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Includes: Supplementary data

Journal Articles

Insights into reduction of CO₂ to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO₂(111)

Ruimin Qin, Shenyu Shen, Boyang Li, Tingyi Zhu, Tiantian Wu, Shujiang Ding, Yaqiong Su

Chin. J. Chem. Phys. 37, 591–598 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407097

Published: October 2024

View articletitled, Insights into reduction of CO2 to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO2(111)

Includes: Supplementary data

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Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo₂CO₂ MXene

Effects of benzene-fused position on photophysical properties of benzocoumarin-based two-photon fluorescent probes for HClO detection

Vibrational mode selectivity in dissociative ionization of 2-ethoxyethanol: An IR-VUV NRIFD-IR spectroscopic study

Excited-state proton transfer dynamics of fisetin in acetonitrile and methanol

Machine learning density functional compatible with dispersion correction for non-covalent interactions

Electronic circular dichroism spectra calculation based on generalized energy-based fragmentation approach

Influence of defect structures on intervalley scattering in two-dimensional WSe₂ revealed by double-resonance raman spectroscopy

Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Theoretical study on CO₂ hydrogenation on In₂O₃(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Dynamic intermolecular space for reversible CO₂ capture and release

A new diabatic potential energy matrix for the two lowest electronic states of H₃

Methane activation by closed-shell tantalum sulfide anions TaS₃⁻

Exploration of vibrationally resolved threshold photoelectron spectrum of difluoromethane within photon energy range of 12.45–14.10 eV

Study on generation of metal–fluorides, YbF and PbF

First-principles study of blue phosphorene and graphene intralayer heterostructure as anode materials for rechargeable Li-ion batteries

Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C₂N-supported single atom catalysts

First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes

Theoretical design of molecular diode based on thiol- and amino- terminated molecules

First-principles insights into Pt_n/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Insights into reduction of CO₂ to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO₂(111)

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