夏淑华｜中央民族大学｜学者主页

期刊论文

2026

Substituent Effects on Excited-State Relaxation of N , N ′-Bis(salicylidene)- p -phenylenediamine: A Comparative Study of BSP and S-BSP

Xin-Yu Zhang, Tian-Lan Liao, Shu‐Hua Xia

The Journal of Physical Chemistry A

DOI

2026

Excited-state nonradiative decay in a ratiometric probe PBQ: insights from nonadiabatic dynamics simulations

Tian-Lan Liao, Xin-Yu Zhang, Shu‐Hua Xia

Computational and Theoretical Chemistry

DOI

2025

ESIPT process of a chalcone derivative: Electronic structure calculations and nonadiabatic dynamics simulations

Xinyu Zhang, Xue-Tian-Hao Wang, Jia-Jia Huang, Tian-Lan Liao, Shu‐Hua Xia

Computational and Theoretical Chemistry

DOI

2024

Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method

Wei Wang, Ziwen Li, Xue-Tian-Hao Wang, Shu‐Hua Xia

The Journal of Physical Chemistry A

DOI

2024

Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene

Jiahui Wu, Xinyu Zhang, Jinglin Xia, Zihao Zhou, Shu‐Hua Xia

The Journal of Physical Chemistry A

DOI

2024

Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

Xiaohang Chen, Xinyu Zhang, Juan Han, Shu‐Hua Xia

The Journal of Physical Chemistry A

DOI

2024

Excited-state deactivation mechanisms of VIO system based on the non-adiabatic dynamics simulations

Xiaohang Chen, Wei Wang, Juan Han, Shu‐Hua Xia

Chemical Physics

DOI

2023

Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1 H -1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?

Jiahui Wu, Ji‐Huan He, Wei Wang, Xiaohang Chen, Shu‐Hua Xia

Physical Chemistry Chemical Physics

DOI

2023

Non-adiabatic dynamics simulations of the S 1 excited-state relaxation of diacetyl phenylenediamine

Xiaohang Chen, Wei Wang, Dongyi Xiao, Shu‐Hua Xia, Yan Zhang

Physical Chemistry Chemical Physics

DOI

2022

Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

Jiahui Wu, Xiaohang Chen, Ling‐Ya Peng, Ganglong Cui, Shu‐Hua Xia

The Journal of Physical Chemistry A

DOI

2022

Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution

Ling‐Ya Peng, Ziwen Li, Qiu Fang, Bin‐Bin Xie, Shu‐Hua Xia, Ganglong Cui

Physical Chemistry Chemical Physics

DOI

2022

Excited-state photochemistry dynamics of 2-(1-naphthyl) phenol: electronic structure calculations and non-adiabatic dynamics simulations

Jiahui Wu, Xiaohang Chen, Shu‐Hua Xia, Ganglong Cui, Yan Zhang

Physical Chemistry Chemical Physics

DOI

2020

Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

Yan Liu, Shu‐Hua Xia, Yan Zhang

Chemical Physics

DOI

2019

Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

Shu‐Hua Xia, Meng Che, Yan Liu, Yan Zhang, Ganglong Cui

Physical Chemistry Chemical Physics

DOI

2018

Excited-State Decay Pathways of Flavin Molecules in Five Redox Forms: The Role of Conical Intersections

Yuejie Ai, Chaofeng Zhao, Jinlu Xing, Yang Liu, Zhangxia Wang, Jiaren Jin, Shu‐Hua Xia, Ganglong Cui, Xiangke Wang

The Journal of Physical Chemistry A

DOI

2018

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

Meng Che, Yuanjun Gao, Yan Zhang, Shu‐Hua Xia, Ganglong Cui

Physical Chemistry Chemical Physics

DOI

2016

Theoretical Studies on the Photochemistry of Pentose Aminooxazoline, a Hypothetical Intermediate Product in the Prebiotic Synthetic Scenario of RNA Nucleotides

Yuejie Ai, Shu‐Hua Xia, Rong‐Zhen Liao

The Journal of Physical Chemistry B

DOI

会议论文

2016

多尺度动力学模拟揭示偶氮苯光异构化引发的多肽折叠与解折叠的分子机理

夏淑华，崔刚龙，方维海

《中国化学会第30届学术年会-第十九分会：化学中的量子与经典动力学》

2014

Probing Photo-triggered Helix-Coil transition for a peptide by QM/MM non-adiabatic Dynamics Simulation

Shuhua Xia, Wei-Hai Fang

《中国化学会第十二届全国量子化学会议》

2014

Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation

Lihong Liu, Shuhua Xia, Wei-Hai Fang

《中国化学会第十二届全国量子化学会议》

夏淑华

精选作品

期刊论文

Substituent Effects on Excited-State Relaxation of N , N ′-Bis(salicylidene)- p -phenylenediamine: A Comparative Study of BSP and S-BSP

Excited-state nonradiative decay in a ratiometric probe PBQ: insights from nonadiabatic dynamics simulations

ESIPT process of a chalcone derivative: Electronic structure calculations and nonadiabatic dynamics simulations

Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method

Mechanistic Insights into the Excited-State Intramolecular Proton Transfer (ESIPT) Process of 2-(2-Aminophenyl)naphthalene

Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

Excited-state deactivation mechanisms of VIO system based on the non-adiabatic dynamics simulations

Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1 H -1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?

Non-adiabatic dynamics simulations of the S 1 excited-state relaxation of diacetyl phenylenediamine

Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution

Excited-state photochemistry dynamics of 2-(1-naphthyl) phenol: electronic structure calculations and non-adiabatic dynamics simulations

Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

Excited-State Decay Pathways of Flavin Molecules in Five Redox Forms: The Role of Conical Intersections

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

Theoretical Studies on the Photochemistry of Pentose Aminooxazoline, a Hypothetical Intermediate Product in the Prebiotic Synthetic Scenario of RNA Nucleotides

会议论文

多尺度动力学模拟揭示偶氮苯光异构化引发的多肽折叠与解折叠的分子机理

Probing Photo-triggered Helix-Coil transition for a peptide by QM/MM non-adiabatic Dynamics Simulation

Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation

研究方向