郑晓｜复旦大学｜学者主页

期刊论文

2026

直接转移耦合对双自由基分子结电导谱影响的理论理解（英文）

蔡晨，王东琪，左丽君，郑晓

Chinese Journal of Chemical Physics

2026

表面碳基量子磁体的理论挑战：从点到面的磁相互作用

郑晓，张颖，段赛，徐昕

《中国科学基金》

2026

Environment Rearrangement Slows Down the Tunneling Rates of Proton Transfer in Sandwich-Like Molecular Clusters

Jingling Hong, Ziye Qi, Yao Wang, D. Tikhonov, Wei Fang, Xiao Zheng, Ming-Fei Zhou, Wei-Xing Li

Journal of Physical Chemistry Letters

DOI

2026

Predicting STM-ESR Detectability of Adsorbed Transition-Metal Phthalocyanines from First Principles

Wen-Wen Shi, Dao-Chi Zhang, Dawei He, Cun Long, Lyuzhou Ye, Rui-Xue Xu, Xiao Zheng

Precision Chemistry

DOI

2026

Engineering non-Markovianity from spectral shaping of bosonic and fermionic baths

Si Luo, Cun Long, Dao-Chi Zhang, M. Di Ventra, Xiao Zheng

2026

Theoretical Challenges in Carbon-based Quantum Magnets on Surfaces：From Localized to Delocalized Magnetic Interactions

Xiao Zheng, Igor Ying Zhang, Sai Duan, Xin Xu

Bulletin of National Natural Science Foundation of China

DOI

2026

Error Propagation Theory for Variational Non-Markovian Open Quantum Dynamics

Long Cao, Dao-Chi Zhang, Yao Wang, Liwei Ge, Rui-Xue Xu, Yi-Jing Yan, Xiao Zheng

2026

Yan Festschrift editorial.

S. Mukamel, Eitan Geva, Xuhui Huang, Rui-Xue Xu, Xiao Zheng

Journal of Chemical Physics

DOI

2025

射频电压对基于扫描隧道显微镜的电子自旋共振谱的影响（英文）

曹佳安，叶绿洲，徐瑞雪，郑晓

Chinese Journal of Chemical Physics

2025

一种兼容非共价相互作用色散校正的机器学习密度泛函方法（英文）

张亚鹏，安子鹏，王景淳，王尧，徐瑞雪，陈冠华，郑晓

Chinese Journal of Chemical Physics

2025

First-Principles Insights into the Effect of Spin-Insulating Substrates on Molecular Kondo States.

Dawei He, Dao-Chi Zhang, Wen-Wen Shi, Lyuzhou Ye, Rui-Xue Xu, Sai Duan, Xiao Zheng

Journal of Physical Chemistry Letters

DOI

2025

Tracking spin flip-flop dynamics of surface molecules with quantum dissipation theory.

Xu Ding, Jiaan Cao, Xiao Zheng, Lyuzhou Ye

Journal of Chemical Physics

DOI

2025

Influence of radio-frequency voltage on electron spin resonance spectroscopy in scanning tunneling microscopy

Jiaan Cao, Lyuzhou Ye, Rui-Xue Xu, Xiao Zheng

Chinese Journal of Chemical Physics

DOI

2025

Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing.

Lyuzhou Ye, Yao Wang, Xiao Zheng

Journal of Chemical Physics

DOI

2025

Machine-learning-enhanced density functional theory calculations.

Yalun Zheng, Yang Zhou, Yiling Zhu, Yuan Zhuang, Chi-Yung Yam, Zi-Hao Chen, Zipeng An, Xiao Zheng, Zi-Yang Hu, Guan-Hua Chen

Journal of Chemical Physics

DOI

2025

Mitigating error cancellation in density functional approximations via machine learning correction.

Zipeng An, Jingchun Wang, Ya-Peng Zhang, Zhiyu Li, Jiang Wu, Yalun Zheng, Guan-Hua Chen, Xiao Zheng

Journal of Chemical Physics

DOI

2024

Unraveling the Nature of Spin Coupling in a Metal-Free Diradical: Theoretical Distinction of Ferromagnetic and Antiferromagnetic Interactions.

Lijun Zuo, Lyuzhou Ye, Xiang-Yang Li, Rui-Xue Xu, Yi-Jing Yan, Xiao Zheng

Journal of Physical Chemistry Letters

DOI

2024

Theory of Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy.

Lyuzhou Ye, Xiao Zheng, Xin Xu

Physical Review Letters

DOI

2024

The Kondo scaling for spin thermocurrent in strongly correlated electron systems

Zhen-Hua Li, YuRong Zeng, Yong-Xi Cheng, Xiao Zheng, Jian-Hua Wei, Hong-Tian Luo, Yi-Jing Yan

New Journal of Physics

DOI

2024

Unveiling hidden scaling relations in dissipative relaxation dynamics of strongly correlated quantum impurity systems.

Xu Ding, Dao-Chi Zhang, Hou-Dao Zhang, Xiao Zheng, Yi-Jing Yan

Journal of Chemical Physics

DOI

2024

Extended Dissipaton Theory with Application to Adatom-Graphene Composite.

Yu-Tong Su, Yao Wang, Zimu Zhu, Yuan Kong, Rui-Xue Xu, Xiao Zheng, Yi-Jing Yan

Journal of Chemical Theory and Computation

DOI

2024

Enhancement of laser pulse induced photocurrents by topological states in graphene nanoribbons

Rulin Wang, Fuzhen Bi, Wencai Lu, Xiao Zheng, Chi-Yung Yam

Physical review B

DOI

2024

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

Dao-Chi Zhang, Lyuzhou Ye, Jiaan Cao, Yao Wang, Rui-Xue Xu, Xiao Zheng, Yi-Jing Yan

WIREs Computational Molecular Science

DOI

2023

Fe-induced Kondo peak splitting in tip-functionalized scanning tunneling spectroscopy: A first-principles-based simulation

Qing‐Bo Zhuang, Lijun Zuo, Xiang-Yang Li, Lyuzhou Ye, Xiao Zheng, Yi-Jing Yan

Chemical Physics Letters

DOI

2022

Magnet-Free Time-Resolved Magnetic Circular Dichroism with Pulsed Vector Beams.

Jiaan Cao, Lyuzhou Ye, Dawei He, Xiao Zheng, S. Mukamel

Journal of Physical Chemistry Letters

DOI

2019

甲胺基-甲脒基混合钙钛矿的第一性原理研究

毕富珍，郑晓，任志勇

《物理化学学报》

2012

量子耗散与量子输运的级联方程组方法(英文)

郑晓，徐瑞雪，许健，金锦双，胡洁，严以京

《化学进展》

2004

碳纳米管场致电子发射新机制

李志兵，许宁生，邓少芝，郑晓，陈冠华

《物理》

23 Redesigning density functional theory with machine learning

Jiang Wu, Guan-Hua Chen, Jingchun Wang, Xiao Zheng

会议论文

2017

Controlling the magnetic anisotropy of single molecule with STM tip: The crucial roles of structural deformation and electronic states

Xiaoli Wang, Longqing Yang, Lvzhou Ye, Xiao Zheng, YiJing Yan

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2016

机械拉伸分子结中磁各向异性诱导近藤峰劈裂的第一性原理研究

王晓丽，侯栋，郑晓，严以京

《中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用》

2016

密度泛函理论中轨道弛豫对Kohn-Sham前线轨道能量的影响

张大地，郑晓，李晨，杨伟涛

《中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用》

2012

密度泛函理论计算物质能带间隙的精度的改进:从分子到固体

郑晓，Aron J.Cohen，Paula Mori-Sanchez，胡向前，杨伟涛

《中国化学会第28届学术年会第13分会场摘要集》

2005

开放电子体系的第一性原理方法

郑晓，陈冠华

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

郑晓

精选作品

期刊论文

直接转移耦合对双自由基分子结电导谱影响的理论理解（英文）

表面碳基量子磁体的理论挑战：从点到面的磁相互作用

Environment Rearrangement Slows Down the Tunneling Rates of Proton Transfer in Sandwich-Like Molecular Clusters

Predicting STM-ESR Detectability of Adsorbed Transition-Metal Phthalocyanines from First Principles

Engineering non-Markovianity from spectral shaping of bosonic and fermionic baths

Theoretical Challenges in Carbon-based Quantum Magnets on Surfaces：From Localized to Delocalized Magnetic Interactions

Error Propagation Theory for Variational Non-Markovian Open Quantum Dynamics

Yan Festschrift editorial.

射频电压对基于扫描隧道显微镜的电子自旋共振谱的影响（英文）

一种兼容非共价相互作用色散校正的机器学习密度泛函方法（英文）

First-Principles Insights into the Effect of Spin-Insulating Substrates on Molecular Kondo States.

Tracking spin flip-flop dynamics of surface molecules with quantum dissipation theory.

Influence of radio-frequency voltage on electron spin resonance spectroscopy in scanning tunneling microscopy

Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing.

Machine-learning-enhanced density functional theory calculations.

Mitigating error cancellation in density functional approximations via machine learning correction.

Unraveling the Nature of Spin Coupling in a Metal-Free Diradical: Theoretical Distinction of Ferromagnetic and Antiferromagnetic Interactions.

Theory of Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy.

The Kondo scaling for spin thermocurrent in strongly correlated electron systems

Unveiling hidden scaling relations in dissipative relaxation dynamics of strongly correlated quantum impurity systems.

Extended Dissipaton Theory with Application to Adatom-Graphene Composite.

Enhancement of laser pulse induced photocurrents by topological states in graphene nanoribbons

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

Fe-induced Kondo peak splitting in tip-functionalized scanning tunneling spectroscopy: A first-principles-based simulation

Magnet-Free Time-Resolved Magnetic Circular Dichroism with Pulsed Vector Beams.

甲胺基-甲脒基混合钙钛矿的第一性原理研究

量子耗散与量子输运的级联方程组方法(英文)

碳纳米管场致电子发射新机制

23 Redesigning density functional theory with machine learning

会议论文

Controlling the magnetic anisotropy of single molecule with STM tip: The crucial roles of structural deformation and electronic states

机械拉伸分子结中磁各向异性诱导近藤峰劈裂的第一性原理研究

密度泛函理论中轨道弛豫对Kohn-Sham前线轨道能量的影响

密度泛函理论计算物质能带间隙的精度的改进:从分子到固体

开放电子体系的第一性原理方法

研究方向