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Journal Articles

Systematic study on CsSnBr₃ perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties

Ting He, Na Dong, Yi Yao, Faqiang Xu

Chin. J. Chem. Phys. 36, 477–485 (2023)

https://doi.org/10.1063/1674-0068/cjcp2103054

Published: August 2023

View article titled, Systematic study on CsSnBr3 perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties

Journal Articles

Activation of single atom alloys towards alkyl C–H bond: A theoretical study

Congcong Qiao, Gang Fu

Chin. J. Chem. Phys. 36, 427–433 (2023)

https://doi.org/10.1063/1674-0068/cjcp2207110

Published: August 2023

View article titled, Activation of single atom alloys towards alkyl C–H bond: A theoretical study

Journal Articles

Controlling decomposition reaction pathways of novel primary explosives at electronic structure level

Yun-zhe Wei, Su-qin Zhou, Ren-yi Wang, Jin Li, Chen-hong Xu, Yan-li Zhang, Yan-fang Liu

Chin. J. Chem. Phys. 36, 360–372 (2023)

https://doi.org/10.1063/1674-0068/cjcp2106102

Published: June 2023

View article titled, Controlling decomposition reaction pathways of novel primary explosives at electronic structure level

Includes: Supplementary data

Journal Articles

Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO₂: A first-principles study

Nisar Muhammad, M. U. Muzaffar, Hui-min Li, Ze-jun Ding

Chin. J. Chem. Phys. 36, 186 (2023)

https://doi.org/10.1063/1674-0068/cjcp2104080

Published: April 2023

View article titled, Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO2: A first-principles study

Journal Articles

Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation

Ying-zhong Huo, Ruo-xuan Guo, Ke-xin Lin, Yue-jie Ai

Chin. J. Chem. Phys. 36, 211 (2023)

https://doi.org/10.1063/1674-0068/cjcp2106111

Published: April 2023

View article titled, Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation

Includes: Supplementary data

Journal Articles

QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments

Zi-Wen Li, Ling-Ya Peng, Xiu-Fang Song, Yuan-Jun Gao, Ganglong Cui

Chin. J. Chem. Phys. 36, 175 (2023)

https://doi.org/10.1063/1674-0068/cjcp2201021

Published: April 2023

View article titled, QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments

Includes: Supplementary data

Journal Articles

Rovibronic spectrum of PbS in 19520–22900 cm⁻¹

Yini Chen, Ben Chen, Jinping Yin, Hailing Wang

Chin. J. Chem. Phys. 36, 35–40 (2023)

https://doi.org/10.1063/1674-0068/cjcp2201008

Published: February 2023

View article titled, Rovibronic spectrum of PbS in 19520–22900 cm−1

Journal Articles

Atomistic mechanisms for catalytic transformations of NO to NH₃, N₂O, and N₂ by Pd

Peiping Yu, Yu Wu, Hao Yang, Miao Xie, William A. Goddard, III, Tao Cheng

Chin. J. Chem. Phys. 36, 94–102 (2023)

https://doi.org/10.1063/1674-0068/cjcp2109153

Published: February 2023

View article titled, Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd

Includes: Supplementary data

Journal Articles

Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands

Shen-hao Wang, Muhammad Muhammad, Qing Huang

Chin. J. Chem. Phys. 36, 57–65 (2023)

https://doi.org/10.1063/1674-0068/cjcp2103049

Published: February 2023

View article titled, Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands

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

First principles study of atomic adsorption on (111) and (100) surfaces of iridium

Kumneger Tadele, Qin-fang Zhang

Chin. J. Chem. Phys. 35, 916–926 (2022)

https://doi.org/10.1063/1674-0068/cjcp2101016

Published: December 2022

View article titled, First principles study of atomic adsorption on (111) and (100) surfaces of iridium

Journal Articles

C2-Si: A novel silicon allotrope in monoclinic phase

Qing-yang Fan, Yi-chao Sun, Fang Yang, Yan-xing Song, Xin-hai Yu, Si-ning Yun

Chin. J. Chem. Phys. 35, 945–956 (2022)

https://doi.org/10.1063/1674-0068/cjcp2101022

Published: December 2022

View article titled, C2-Si: A novel silicon allotrope in monoclinic phase

Journal Articles

Photoelectron spectroscopy and density functional theory calculations of binary V_n C₃^{/⁻ (n = 1 − 6) clusters}

Jinyun Yuan, Peng Wang, Xiling Xu, Yonghui Zhang, Linghao He, Hong-Guang Xu, Gao-Lei Hou, Wei-Jun Zheng

Chin. J. Chem. Phys. 35, 907–915 (2022)

https://doi.org/10.1063/1674-0068/cjcp2112282

Published: December 2022

View article titled, Photoelectron spectroscopy and density functional theory calculations of binary Vn C3/− (n = 1 − 6) clusters

Includes: Supplementary data

Journal Articles

Kinetics and mechanism of catalytic reduction of U(VI) with hydrazine on platinum catalysts in nitric acid media

Xiao-teng Zhang, Shuai Hao, Fei-fei Tang, Bin Li, Xian-ming Zhou, Li-sheng Liu, Liang-shu Xia

Chin. J. Chem. Phys. 35, 813–822 (2022)

https://doi.org/10.1063/1674-0068/cjcp2103053

Published: October 2022

View article titled, Kinetics and mechanism of catalytic reduction of U(VI) with hydrazine on platinum catalysts in nitric acid media

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

Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Xing-hui Zhang, Xi Wu, Hai-xiong Shi

Chin. J. Chem. Phys. 35, 685–696 (2022)

https://doi.org/10.1063/1674-0068/cjcp2009172

Published: August 2022

View article titled, Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Includes: Supplementary data

Journal Articles

Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study

Jiaxuan Xie, Jian Liu, Bo Yang

Chin. J. Chem. Phys. 35, 611–618 (2022)

https://doi.org/10.1063/1674-0068/cjcp2201003

Published: August 2022

View article titled, Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study

Includes: Supplementary data

Journal Articles

DFT study on the catalytic role of α-MoC(100) in methanol steam reforming

Juan Li, Qiang Wan, Guizhu Lin, Sen Lin

Chin. J. Chem. Phys. 35, 639–646 (2022)

https://doi.org/10.1063/1674-0068/cjcp2204075

Published: August 2022

View article titled, DFT study on the catalytic role of α-MoC(100) in methanol steam reforming

Includes: Supplementary data

Journal Articles

Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine

Xing-hui Jin, Lu-hao Liu, Jian-hua Zhou, Bing-cheng Hu

Chin. J. Chem. Phys. 35, 705–712 (2022)

https://doi.org/10.1063/1674-0068/cjcp2012218

Published: August 2022

View article titled, Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine

Includes: Supplementary data

Journal Articles

Insights into syngas to methanol conversion on Cr₂O₃ oxide from first-principles-based microkinetic simulations

Wen-De Hu, Jun Ke, Yang-Dong Wang, Chuan-Ming Wang, Wei-Min Yang

Chin. J. Chem. Phys. 35, 655–663 (2022)

https://doi.org/10.1063/1674-0068/cjcp2204066

Published: August 2022

View article titled, Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations

Includes: Supplementary data

NARROW

Topics

Systematic study on CsSnBr₃ perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties

Activation of single atom alloys towards alkyl C–H bond: A theoretical study

Controlling decomposition reaction pathways of novel primary explosives at electronic structure level

Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO₂: A first-principles study

Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation

QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments

Rovibronic spectrum of PbS in 19520–22900 cm⁻¹

Atomistic mechanisms for catalytic transformations of NO to NH₃, N₂O, and N₂ by Pd

Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands

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

First principles study of atomic adsorption on (111) and (100) surfaces of iridium

C2-Si: A novel silicon allotrope in monoclinic phase

Photoelectron spectroscopy and density functional theory calculations of binary V_n C₃^{/⁻ (n = 1 − 6) clusters}

Kinetics and mechanism of catalytic reduction of U(VI) with hydrazine on platinum catalysts in nitric acid media

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

Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study

DFT study on the catalytic role of α-MoC(100) in methanol steam reforming

Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine

Insights into syngas to methanol conversion on Cr₂O₃ oxide from first-principles-based microkinetic simulations

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