徐菲｜山东大学｜学者主页

期刊论文

2024

DFT and AIMD insights into heterogeneous dissociation of 2-chlorothiophenol on CuO(111) surface: Impact of H2O and OH

Xiaotong Wang, Mohammad Hassan Hadizadeh, Wei Wang, Yongxia Hu, Ying Zhou, Fei Xu, Yanhui Sun, Wenxing Wang

Chemosphere

DOI

2024

Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study

Fei Xu, Xiaotong Wang, Ying Li, Yongxia Hu, Ying Zhou, Mohammad Hassan Hadizadeh

International Journal of Molecular Sciences

DOI

2024

Periodic DFT calculations for the heterogeneous formation of 2-chlorothiophenoxy radical from 2-chlorothiophenol on Cu(111) surface in fly ash

Xiaotong Wang, Yanan Han, Mohammad Hassan Hadizadeh, Wei Wang, Qi Zhang, Yongxia Hu, Fei Xu, Yanhui Sun, Wenxing Wang

Ecotoxicology and Environmental Safety

DOI

2021

The homogeneous gas-phase formation mechanisms of PCPTs/PCDTs/PCDFs from the radical/radical cross-condensation of 2-CPR and 2-CTPR: a theoretical, mechanistic and kinetics study

Ying Li, Yanan Han, Zhuochao Teng, Xianwei Zhao, Yanhui Sun, Fei Xu, Qingzhu Zhang, Wenxing Wang

RSC Advances

DOI

2021

Mechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O( 3 P) under high temperature conditions

Zhuochao Teng, Xianwei Zhao, Hetong Wang, Ying Li, Yanan Han, Yanhui Sun, Fei Xu

RSC Advances

DOI

2018

Mechanism and thermal rate constants for complete series reactions of bromochlorophenols with H

Siyuan Zheng, Xianwei Zhao, Yunfeng Li, Fei Xu, Qingzhu Zhang

RSC Advances

DOI

2010

Kinetic Properties for the Complete Series Reactions of Chlorophenols with OH Radicals—Relevance for Dioxin Formation

Fei Xu, Hui Wang, Qingzhu Zhang, Ruixue Zhang, Xiaohui Qu, Wenxing Wang

Environmental Science & Technology

DOI

2009

Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol

Xiaohui Qu, Hui Wang, Qingzhu Zhang, Xiangyan Shi, Fei Xu, Wenxing Wang

Environmental Science & Technology

DOI

2009

Mechanism and Thermal Rate Constants for the Complete Series Reactions of Chlorophenols with H

Qingzhu Zhang, Xiaohui Qu, Hui Wang, Fei Xu, Xiangyan Shi, Wenxing Wang

Environmental Science & Technology

DOI

会议论文

2021

基于量子化学、分子模拟与机器学习的污染物环境化学行为与毒理效应研究

张庆竹，徐菲，李延伟，党娟

《第四次全国计算毒理学学术会议暨国家自然科学基金委员会化学科学部学科战略研讨会》

DOI

徐菲

精选作品

期刊论文

DFT and AIMD insights into heterogeneous dissociation of 2-chlorothiophenol on CuO(111) surface: Impact of H2O and OH

Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study

Periodic DFT calculations for the heterogeneous formation of 2-chlorothiophenoxy radical from 2-chlorothiophenol on Cu(111) surface in fly ash

The homogeneous gas-phase formation mechanisms of PCPTs/PCDTs/PCDFs from the radical/radical cross-condensation of 2-CPR and 2-CTPR: a theoretical, mechanistic and kinetics study

Mechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O( 3 P) under high temperature conditions

Mechanism and thermal rate constants for complete series reactions of bromochlorophenols with H

Kinetic Properties for the Complete Series Reactions of Chlorophenols with OH Radicals—Relevance for Dioxin Formation

Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol

Mechanism and Thermal Rate Constants for the Complete Series Reactions of Chlorophenols with H

会议论文

基于量子化学、分子模拟与机器学习的污染物环境化学行为与毒理效应研究

研究方向