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Journal Articles

Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO₂

Zhenli Yang, Xiaofeng Tang, Dongdong Shu, Yinfeng Yang, Xiaoxiao Lin, Weijun Zhang

Chin. J. Chem. Phys. 37, 831–839 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407101

Published: December 2024

View article titled, Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO2

Includes: Supplementary data

Journal Articles

Development of a double-well potential upon collisional activation that facilitates proton transfer in 9-methyl-8-oxoguanine-9-methyladenine base-pair radical cation

May Myat Moe, Jianbo Liu

Chin. J. Chem. Phys. 37, 330–340 (2024)

https://doi.org/10.1063/1674-0068/cjcp2312130

Published: June 2024

View article titled, Development of a double-well potential upon collisional activation that facilitates proton transfer in 9-methyl-8-oxoguanine-9-methyladenine base-pair radical cation

Includes: Supplementary data

Journal Articles

Accelerated global optimization of metal cluster structures via the deep neural network complemented with transfer learning and genetic algorithm

Qi Yang, Zi-Yu Li, Peter L. Rodríguez-Kessler, Sheng-Gui He

Chin. J. Chem. Phys. 37, 321–329 (2024)

https://doi.org/10.1063/1674-0068/cjcp2309083

Published: June 2024

View article titled, Accelerated global optimization of metal cluster structures via the deep neural network complemented with transfer learning and genetic algorithm

Includes: Supplementary data

Journal Articles

Fine-structure branching ratios N(²D_5/2)/N(²D_3/2) above threshold N(²D_5/2.3/2)+N(²D_5/2.3/2) for ¹⁴N₂ and ¹⁵N₂

Liya Lu, Pan Jiang, Min Cheng, Hong Gao

Chin. J. Chem. Phys. 37, 264–270 (2024)

https://doi.org/10.1063/1674-0068/cjcp2308075

Published: April 2024

View article titled, Fine-structure branching ratios N(2D5/2)/N(2D3/2) above threshold N(2D5/2.3/2)+N(2D5/2.3/2) for 14N2 and 15N2

Journal Articles

Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes

Xiaoyun Liu, Xiaohan Dan, Qiang Shi

Chin. J. Chem. Phys. 37, 199–210 (2024)

https://doi.org/10.1063/1674-0068/cjcp2310109

Published: April 2024

View article titled, Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes

Journal Articles

Photodissociation dynamics of nitrous oxide: The O ( 1 D ) + N 2 ( X 1 Σ g + ) product channel

Shuaikang Yang, Yucheng Wu, Zijie Luo, Zhenxing Li, Wei Hua, Yao Chang, Xingan Wang, Kaijun Yuan, Xueming Yang

Chin. J. Chem. Phys. 37, 286–294 (2024)

https://doi.org/10.1063/1674-0068/cjcp2312135

Published: April 2024

View article titled, Photodissociation dynamics of nitrous oxide: The O ( 1 D ) + N 2 ( X 1 Σ g + ) product channel

Journal Articles

Effects of reagent rotational excitation on OH+HCI→CI+H₂O reaction

Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang

Chin. J. Chem. Phys. 37, 211–220 (2024)

https://doi.org/10.1063/1674-0068/cjcp2401003

Published: April 2024

View article titled, Effects of reagent rotational excitation on OH+HCI→CI+H2O reaction

Journal Articles

Anionic clusters produced in low-energy electron irradiation of methanol liquid

Ziwei Chen, Ziyuan Li, Shan Xi Tian

Chin. J. Chem. Phys. 37, 24–28 (2024)

https://doi.org/10.1063/1674-0068/cjcp2304037

Published: February 2024

View article titled, Anionic clusters produced in low-energy electron irradiation of methanol liquid

Journal Articles

Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes

Tong Cheng, Mingjuan Yang, Hongwei Song, Limin Zheng, Rui Zheng, Minghui Yang

Chin. J. Chem. Phys. 37, 59–69 (2024)

https://doi.org/10.1063/1674-0068/cjcp2304040

Published: February 2024

View article titled, Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes

Journal Articles

Molecular potential energy computation via graph edge aggregate attention neural network

Jian Chang, Yiming Kuai, Xian Wei, Hui Yu, Hai Lan

Chin. J. Chem. Phys. 36, 691–699 (2023)

https://doi.org/10.1063/1674-0068/cjcp2209136

Published: December 2023

View article titled, Molecular potential energy computation via graph edge aggregate attention neural network

Journal Articles

Adaptability of electron-localization strategy for achieving planar tetracoordination: Nitrogen versus carbon

Xiu-dong Jia, Jian-hong Bian, Bo Jin, Rui Sun, Bin Huo, Xiao-ling Guan, Chenfei Guo, Caixia Yuan, Yan-bo Wu

Chin. J. Chem. Phys. 36, 700–706 (2023)

https://doi.org/10.1063/1674-0068/cjcp2211163

Published: December 2023

View article titled, Adaptability of electron-localization strategy for achieving planar tetracoordination: Nitrogen versus carbon

Includes: Supplementary data

Journal Articles

On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound

Xu Kang, Yifei Zhu, Juanjuan Zhang, Chao Xu, Zhenggang Lan

Chin. J. Chem. Phys. 36, 561–572 (2023)

https://doi.org/10.1063/1674-0068/cjcp2211171

Published: October 2023

View article titled, On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound

Includes: Supplementary data

Journal Articles

Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy

Haidi Wang, Tao Li, Yufan Yao, Xiaofeng Liu, Weiduo Zhu, Zhao Chen, Zhongjun Li, Wei Hu

Chin. J. Chem. Phys. 36, 573–581 (2023)

https://doi.org/10.1063/1674-0068/cjcp2211173

Published: October 2023

View article titled, Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy

Journal Articles

Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Fengyi Li, Xiaoxi Liu, Xingyu Yang, Jianwei Cao, Wensheng Bian

Chin. J. Chem. Phys. 36, 545–552 (2023)

https://doi.org/10.1063/1674-0068/cjcp2301009

Published: October 2023

View article titled, Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Journal Articles

Photodissociation dynamics of H₂S⁺ near 325 nm

Zhiwen Luan, Yanlin Fu, Yuxin Tan, Yaling Wang, Anwen Liu, Tao Wang, Xiaoguo Zhou, Bina Fu, Dong H. Zhang, Daofu Yuan, Xingan Wang, Xueming Yang

Chin. J. Chem. Phys. 36, 289–297 (2023)

https://doi.org/10.1063/1674-0068/cjcp2304041

Published: June 2023

View article titled, Photodissociation dynamics of H2S+ near 325 nm

Journal Articles

Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Qi Zhang, Tong Zhu

Chin. J. Chem. Phys. 36, 162 (2023)

https://doi.org/10.1063/1674-0068/cjcp2203037

Published: April 2023

View article titled, Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Includes: Supplementary data

Journal Articles

Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential

Huifang Ma, Yanzhao Yang, Heng Jing, Wanshun Jiang, Wenyue Guo, Hao Ren

Chin. J. Chem. Phys. 36, 15–24 (2023)

https://doi.org/10.1063/1674-0068/cjcp2202032

Published: February 2023

View article titled, Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential

Includes: Supplementary data

Journal Articles

Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines

Ming-shui Zhang, Ya Chu, Zibo Wu, Yu-rong Guo, Ya-nan Shi, Chao Wang, Meng-qi Wang, Ying-qian Zhong, Hao-yue Zhang, Ya-nan Wang, Jun Wang, Guang-jiu Zhao

Chin. J. Chem. Phys. 36, 25–34 (2023)

https://doi.org/10.1063/1674-0068/cjcp2104078

Published: February 2023

View article titled, Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines

Journal Articles

Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions

Shiqian Tan, Yizhen Wang, Igor Ying Zhang, Xin Xu

Chin. J. Chem. Phys. 35, 720–726 (2022)

https://doi.org/10.1063/1674-0068/cjcp2206098

Published: October 2022

View article titled, Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions

Journal Articles

Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical

Wei He, Jing Lu, Li-dong Zhang, Jing Liu, Li-xia Wei

Chin. J. Chem. Phys. 35, 664–672 (2022)

https://doi.org/10.1063/1674-0068/cjcp2010185

Published: August 2022

View article titled, Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical

NARROW

Topics

Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO₂

Development of a double-well potential upon collisional activation that facilitates proton transfer in 9-methyl-8-oxoguanine-9-methyladenine base-pair radical cation

Accelerated global optimization of metal cluster structures via the deep neural network complemented with transfer learning and genetic algorithm

Fine-structure branching ratios N(²D_5/2)/N(²D_3/2) above threshold N(²D_5/2.3/2)+N(²D_5/2.3/2) for ¹⁴N₂ and ¹⁵N₂

Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes

Photodissociation dynamics of nitrous oxide: The O ( 1 D ) + N 2 ( X 1 Σ g + ) product channel

Effects of reagent rotational excitation on OH+HCI→CI+H₂O reaction

Anionic clusters produced in low-energy electron irradiation of methanol liquid

Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes

Molecular potential energy computation via graph edge aggregate attention neural network

Adaptability of electron-localization strategy for achieving planar tetracoordination: Nitrogen versus carbon

On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound

Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy

Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Photodissociation dynamics of H₂S⁺ near 325 nm

Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential

Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines

Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions

Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical

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