尹世伟｜陕西师范大学｜学者主页

2026

Programming the Excited-State Landscape Via Carborane Count for Dual TADF/RTP.

Yangtao Shao, Xu-Bin Wang, Hexi Wei, Xinlin Li, Rongrong Huang, Shiwei Yin, Hao-Nan Peng, Yu Fang

Journal of Physical Chemistry Letters

DOI

2025

Crystallization-Induced Emission Enhancement or Quenching? Elucidating the Mechanism behind Using Single-Molecule-Based Versatile Crystals.

Yutong Shang, Yalei Ma, Qiangbazhuoma, Baimaquzhen, Li-Ping Ding, Jing Liu, Shiwei Yin, Rong Miao, Yu Fang

Journal of Physical Chemistry Letters

DOI

2025

Recent Progress and Prospects of Inverted Singlet-Triplet Energy Gap (INVEST) Materials in OLEDs

Makhvela Anwer, Shiwei Yin

Organic electronics

DOI

2025

Symmetry-breaking strategy for enhanced oscillator strength in inverted singlet-triplet (INVEST) emitters for OLED applications.

Makhvela Anwer, Shiwei Yin

Physical Chemistry, Chemical Physics - PCCP

DOI

2025

Single-component-based multicolor emissions enabled by symmetry breaking

Simin Lin, Xu-Bin Wang, Huisi Li, Jian-Cheng Zhou, Rui-Juan Wen, Jianfei Ma, Shiwei Yin, Ling-Ya Peng, Hao-Nan Peng, Yu Fang

Nature Communications

DOI

2025

Benchmarking Isotropic and Anisotropic Polarization Force Fields against ALMO/DFT for Charge Carrier Stabilization in Organic Semiconductors.

Qian-Qian Jin, Tao Xu, Chang-Wei Wang, Shiwei Yin

Journal of Physical Chemistry A

DOI

2024

Rapid Estimation of fwhm for OLED Emission Spectra Using Bond-Length and Bond-Order Alterations.

Xu-Bin Wang, Chang-Wei Wang, Shiwei Yin

Journal of Chemical Theory and Computation

DOI

2024

Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study

Xin Ren, Shiwei Yin

Theoretical Chemistry accounts

DOI

2023

Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods

Xubin Wang, Shiqi Wang, Jingwen Wang, Shiwei Yin

The Journal of Physical Chemistry A

DOI

2022

Insightful understanding of charge transfer processes in metalated phthalocyanines

Kangying Cao, Shiwei Yin, Yun Wang

Physical Chemistry Chemical Physics

DOI

2022

Influences of electrostatic models on organic crystal structure prediction – a case study of pentacene

Chao Guo, Shiwei Yin, Yun Wang

CrystEngComm

DOI

2021

Excimer Formation of Perylene Bisimide Dyes within Stacking-Restrained Folda-Dimers: Insight into Anomalous Temperature Responsive Dual Fluorescence

Congdi Shang, Gang Wang, Yu‐Chen Wei, Qingwei Jiang, Ke Liu, Meiling Zhang, Yi-Yun Chen, Xingmao Chang, Fengyi Liu, Shiwei Yin, Pi‐Tai Chou, Yu Fang

CCS Chemistry

DOI

2021

Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis

Zhimo Wang, Bingbing Suo, Shiwei Yin, Wenli Zou

Molecules

DOI

2021

The effect of asymmetric external reorganization energy on electron and hole transport in organic semiconductors

Tao Xu, Kangying Cao, Changwei Wang, Shiwei Yin

Physical Chemistry Chemical Physics

DOI

2018

Explicit Method To Evaluate the External Reorganization Energy of Charge-Transfer Reactions in Oligoacene Crystals Using the State-Specific Polarizable Force Field

Tao Xu, Wenliang Wang, Shiwei Yin

The Journal of Physical Chemistry A

DOI

2018

A fragment-based approach to evaluate the performance of AMOEBA polarizable force field on charge-carrier electronic polarization

Xiaobo Zhao, Tao Xu, Shiwei Yin

Chemical Physics

DOI

2018

Theoretical estimation of the dissociation energy of CT states at the acenes/C60 interfaces using fragmental-based ALMO method

Xinbo Yang, Wenliang Wang, Shiwei Yin

Computational and Theoretical Chemistry

DOI

2018

Electrostatic Polarization Energies of Charge Carriers in Organic Molecular Crystals: A Comparative Study with Explicit State-Specific Atomic Polarizability Based AMOEBA Force Field and Implicit Solvent Method

Tao Xu, Wenliang Wang, Shiwei Yin

Journal of Chemical Theory and Computation

DOI

2018

Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM

Tobias Kramer, Matthias Noack, Jeffrey R. Reimers, Alexander Reinefeld, Mirta Rodrı́guez, Shiwei Yin

Chemical Physics

DOI

2018

Chalcogen atom modulated persistent room-temperature phosphorescence through intramolecular electronic coupling

Letian Xu, Guoping Li, Tao Xu, Weidong Zhang, Sikun Zhang, Shiwei Yin, Zhongfu An, Gang He

Chemical Communications

DOI

2017

Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Tao Xu, Wenliang Wang, Shiwei Yin, Yun Wang

Physical Chemistry Chemical Physics

DOI

2017

Reunderstanding the Fluorescent Behavior of Four-Coordinate Monoboron Complexes Containing Monoanionic Bidentate Ligands

Yanyu Qi, Rui Kang, Jie Huang, Weidong Zhang, Gang He, Shiwei Yin, Yu Fang

The Journal of Physical Chemistry B

DOI

2016

理论研究BBPQ-PC61BM体系的光伏性质（英文）

赵蔡斌，葛红光，张强，靳玲侠，王文亮，尹世伟

《物理化学学报》

2016

基于苯并二噻吩和吡咯并吡咯二酮共聚物的有机太阳能电池给体材料光伏性质理论研究

赵蔡斌，王占领，周科，葛红光，张强，靳玲侠，王文亮，尹世伟

《化学学报》

2016

苯并噻二唑类电子受体材料分子设计与给-受体的理论匹配

邵绒，杨鑫博，尹世伟，王文亮

《化学学报》

2016

萘二酰亚胺类电子受体材料分子设计与开路电压的理论调控

邵绒，王文亮，杨鑫博，尹世伟

《中国科学:化学》

2016

Theoretical Investigation on the Charge Transport Properties of 2,5-Di(cyanovinyl)-thiophene/furan with the Kinetic Monte Carlo Method

赵蔡斌，葛红光，靳玲侠，张强，尹世伟

Chinese Journal of Structural Chemistry

2016

Theoretical Investigation on Photovoltaic Properties of BDT and DPP Copolymer as a Promising Organic Solar Cell

Caibin Zhao, Zhanling Wang, Ke Zhou, Hongguang Ge, Qiang Zhang, Ling‐xia Jin, Wenliang Wang, Shiwei Yin

《化学学报》

DOI

2016

Molecular Design of Benzothiadiazole Derivatives Electron Acceptors and Matching of Donor-Acceptor Materials

Rong Shao, Xinbo Yang, Shiwei Yin, Wenliang Wang

《化学学报》

DOI

2016

Can the Excited State Energy of a Pyrenyl Unit Be Directly Transferred to a Perylene Bisimide Moiety?

Gang Wang, Congdi Shang, Li Wang, Haonan Peng, Shiwei Yin, Yu Fang

The Journal of Physical Chemistry B

DOI

2016

Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC61BM System via Density Functional Theory Calculations

Caibin Zhao, Qiang Zhang, Ke Zhou, Hongguang Ge, Wenliang Wang, Shiwei Yin

Chinese Journal of Chemistry

DOI

2016

Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface

Caibin Zhao, Hongguang Ge, Lingxia Jin, Qiang Zhang, Zhanling Wang, Wenliang Wang, Shiwei Yin

Journal of Molecular Modeling

DOI

2016

Organic solid fluorophores regulated by subtle structure modification: color-tunable and aggregation-induced emission

Jing Nan Zhang, Hui Dong Kang, Nan Li, Shi Ming Zhou, Huaming Sun, Shiwei Yin, Na Zhao, Ben Zhong Tang

Chemical Science

DOI

2016

Molecular design of the NDI derivatives electron acceptors and theoretical adjustment of the open-circuit voltage

Shiwei Yin, Rong Shao, Wenliang Wang, Xinbo Yang

Scientia Sinica Chimica

DOI

2016

Theoretical investigation on photovoltaic properties of PC61BM‐PDPP5T system as a promising polymer‐based solar cell

Caibin Zhao, Hongguang Ge, Zhan‐ling Wang, Ling‐xia Jin, Qiang Zhang, Wenliang Wang, Shiwei Yin

Journal of Physical Organic Chemistry

DOI

2016

New solvatochromic probes: performance enhancement via regulation of excited state structures

Huijing Liu, Xiaojie Xu, Haonan Peng, Xingmao Chang, Xuwei Fu, Qian‐Shu Li, Shiwei Yin, G. J. Blanchard, Yu Fang

Physical Chemistry Chemical Physics

DOI

2015

不同方法研究微溶剂化尿嘧啶激发能

崔苗苗，尹世伟

《陕西师范大学学报(自然科学版)》

2015

Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution

Lin Guan, Wenliang Wang, Rong Shao, Fengyi Liu, Shiwei Yin

Journal of Molecular Modeling

DOI

2015

Theoretical study on the electron transport properties of chlorinated pentacene derivatives

Yalu Guo, Wenliang Wang, Rong Shao, Shiwei Yin

Computational and Theoretical Chemistry

DOI

2014

Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

Tao Xu, Shiwei Yin

Science China Chemistry

DOI

2014

Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives

Caibin Zhao, Hongguang Ge, Shiwei Yin, Wenliang Wang

Journal of Molecular Modeling

DOI

2014

Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors

Caibin Zhao, Yalu Guo, Lin Guan, Hongguang Ge, Shiwei Yin, Wenliang Wang

Synthetic Metals

DOI

2014

Supramolecular electron donor–acceptor complexes formed by perylene diimide derivative and conjugated phenazines

Yunyan Gao, Huizhen Li, Shiwei Yin, Guixia Liu, Lu Cao, Yi Li, Xuesong Wang, Zhize Ou, Xin Wang

New Journal of Chemistry

DOI

2014

Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study

Qingxu Li, Xianju Zhou, Shiwei Yin

International Journal of Photoenergy

DOI

2013

空气稳定的氮杂蒄电子传输材料分子设计及三氮杂蒄衍生物迁移率计算

马妍，赵蔡斌，王文亮，尹世伟，魏俊发

《中国科学:化学》

2013

Theoretical investigation on electronic, optical, and charge transport properties of 7,8,15,16-tetraazaterrylene and its derivatives with electron-attracting substituents

Caibin Zhao, Wenliang Wang, Shiwei Yin, Yan Ma

New Journal of Chemistry

DOI

2012

光系统Ⅰ(PSI)反应中心的激子耦合

李兰兰，杨家瑜，崔苗苗，尹世伟

《中国科学:化学》

2012

Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

Shiwei Yin, Lanlan Li, Yongmei Yang, Jeffrey R. Reimers

The Journal of Physical Chemistry C

DOI

2011

孤立轨道法评估不同并五苯分子堆积的电荷转移积分

杨永梅，尹世伟，李兰兰，杨家瑜

《化学学报》

2011

叶绿素a激发态电子结构的量子化学计算

杨家瑜，尹世伟，杨永梅，李兰兰

《高等学校化学学报》

2011

Cis- and trans-isomerization-induced transition of charge transport property in PPV oligomers

Dandan Liu, Shiwei Yin, Hai Xu, Xiaodong Liu, Guannan Sun, Zengqi Xie, Bing Yang, Yuguang Ma

Chemical Physics

DOI

2010

分子间电子耦合的简便计算方法—孤立轨道法

杨永梅，王新辉，尹世伟

《中国科学:化学》

2010

Theoretical Studies on the Electronic Structures and Optical Properties of Tri‐aryl End‐capped Terthiophene Derivatives

Ni Wei, Wenliang Wang, Wenliang Wang, Shiwei Yin, Song Du, Weina Wang, Weina Wang

Chinese Journal of Chemistry

DOI

2010

Theoretical study the trap and carrier-density dependent electron mobility in pentacene ab-plane by the steady master equation

Shiwei Yin, Yongmei Yang, Yanfeng Lv

Synthetic Metals

DOI

2009

4-(1,2-二苯基)乙烯基-4′-(N,N-二苯基-4-乙烯基苯胺基)联苯及其二氟取代衍生物的电子结构与光谱性质

崔明侠，董士红，王文亮，尹世伟，吕剑

《物理化学学报》

2008

Alq3及其衍生物电子传输性质的理论研究

董士红，尹世伟，王文亮

《陕西师范大学学报(自然科学版)》

2008

Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives

Shihong Dong, Wenliang Wang, Shiwei Yin, Chunying Li, Jian Lu

Synthetic Metals

DOI

2008

Theoretical investigation on the structure and electronic properties of Alq2R (R = 8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Wenliang Wang, Shihong Dong, Shiwei Yin, Jianming Yang, Jian Lu

Journal of Molecular Structure THEOCHEM

DOI

2008

Modeling hole and electron mobilities in pentacene ab-plane

Shiwei Yin, Yanfeng Lv

Organic Electronics

DOI

2006

量化方法研究分子结BEMP和TEMP的电子输运特性

欧阳生德，耿华，尹世伟，帅志刚

Journal of Molecular Science

精选作品

期刊论文

Programming the Excited-State Landscape Via Carborane Count for Dual TADF/RTP.

Crystallization-Induced Emission Enhancement or Quenching? Elucidating the Mechanism behind Using Single-Molecule-Based Versatile Crystals.

Recent Progress and Prospects of Inverted Singlet-Triplet Energy Gap (INVEST) Materials in OLEDs

Symmetry-breaking strategy for enhanced oscillator strength in inverted singlet-triplet (INVEST) emitters for OLED applications.

Single-component-based multicolor emissions enabled by symmetry breaking

Benchmarking Isotropic and Anisotropic Polarization Force Fields against ALMO/DFT for Charge Carrier Stabilization in Organic Semiconductors.

Rapid Estimation of fwhm for OLED Emission Spectra Using Bond-Length and Bond-Order Alterations.

Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study

Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods

Insightful understanding of charge transfer processes in metalated phthalocyanines

Influences of electrostatic models on organic crystal structure prediction – a case study of pentacene

Excimer Formation of Perylene Bisimide Dyes within Stacking-Restrained Folda-Dimers: Insight into Anomalous Temperature Responsive Dual Fluorescence

Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis

The effect of asymmetric external reorganization energy on electron and hole transport in organic semiconductors

Explicit Method To Evaluate the External Reorganization Energy of Charge-Transfer Reactions in Oligoacene Crystals Using the State-Specific Polarizable Force Field

A fragment-based approach to evaluate the performance of AMOEBA polarizable force field on charge-carrier electronic polarization

Theoretical estimation of the dissociation energy of CT states at the acenes/C60 interfaces using fragmental-based ALMO method

Electrostatic Polarization Energies of Charge Carriers in Organic Molecular Crystals: A Comparative Study with Explicit State-Specific Atomic Polarizability Based AMOEBA Force Field and Implicit Solvent Method

Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM

Chalcogen atom modulated persistent room-temperature phosphorescence through intramolecular electronic coupling

Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Reunderstanding the Fluorescent Behavior of Four-Coordinate Monoboron Complexes Containing Monoanionic Bidentate Ligands

理论研究BBPQ-PC61BM体系的光伏性质（英文）

基于苯并二噻吩和吡咯并吡咯二酮共聚物的有机太阳能电池给体材料光伏性质理论研究

苯并噻二唑类电子受体材料分子设计与给-受体的理论匹配

萘二酰亚胺类电子受体材料分子设计与开路电压的理论调控

Theoretical Investigation on the Charge Transport Properties of 2,5-Di(cyanovinyl)-thiophene/furan with the Kinetic Monte Carlo Method

Theoretical Investigation on Photovoltaic Properties of BDT and DPP Copolymer as a Promising Organic Solar Cell

Molecular Design of Benzothiadiazole Derivatives Electron Acceptors and Matching of Donor-Acceptor Materials

Can the Excited State Energy of a Pyrenyl Unit Be Directly Transferred to a Perylene Bisimide Moiety?

Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC61BM System via Density Functional Theory Calculations

Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface

Organic solid fluorophores regulated by subtle structure modification: color-tunable and aggregation-induced emission

Molecular design of the NDI derivatives electron acceptors and theoretical adjustment of the open-circuit voltage

Theoretical investigation on photovoltaic properties of PC61BM‐PDPP5T system as a promising polymer‐based solar cell

New solvatochromic probes: performance enhancement via regulation of excited state structures

不同方法研究微溶剂化尿嘧啶激发能

Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution

Theoretical study on the electron transport properties of chlorinated pentacene derivatives

Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives

Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors

Supramolecular electron donor–acceptor complexes formed by perylene diimide derivative and conjugated phenazines

Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study

空气稳定的氮杂蒄电子传输材料分子设计及三氮杂蒄衍生物迁移率计算

Theoretical investigation on electronic, optical, and charge transport properties of 7,8,15,16-tetraazaterrylene and its derivatives with electron-attracting substituents

光系统Ⅰ(PSI)反应中心的激子耦合

Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

孤立轨道法评估不同并五苯分子堆积的电荷转移积分

叶绿素a激发态电子结构的量子化学计算

Cis- and trans-isomerization-induced transition of charge transport property in PPV oligomers

分子间电子耦合的简便计算方法—孤立轨道法

Theoretical Studies on the Electronic Structures and Optical Properties of Tri‐aryl End‐capped Terthiophene Derivatives

Theoretical study the trap and carrier-density dependent electron mobility in pentacene ab-plane by the steady master equation

4-(1,2-二苯基)乙烯基-4′-(N,N-二苯基-4-乙烯基苯胺基)联苯及其二氟取代衍生物的电子结构与光谱性质

Alq3及其衍生物电子传输性质的理论研究

Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives

Theoretical investigation on the structure and electronic properties of Alq2R (R = 8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

Modeling hole and electron mobilities in pentacene ab-plane

量化方法研究分子结BEMP和TEMP的电子输运特性

会议论文

氧族元素通过分子内电子耦合调控的超长室温磷光

The performance of density functional theory(DFT)on intermolecular interaction of nitrogen heterocyclic complexes

How to control the binding energy of the charge-transfer states at the acene/C 60 interfaces: a view from ALMO method

Site inhomogeneous electronic polarizations of charge carries at pentacene crystal plane——A polarizable force field study

利用VB-DFT和AMOEBA力场方法研究有机π-共轭分子的电子极化

新型稠环封端寡聚噻吩的合成、光物理及传感应用研究

并五苯ab平面电荷载流子迁移率的理论模拟

激发态无辐射过程与Duschinskii转动效应

共轭低聚物的F(o|¨)rster能量转移及其发光现象研究

无辐射电子跃迁的速率计算

有机光电功能材料理论研究进展

八羟基喹啉铝(Alq3)中载流子传输特性的理论研究

Silole类分子的载流子传输性能的研究

掺B的TiO 2 光催化剂的掺杂机理与电子结构研究

书籍章节

Multiscale Modeling of Charge Transfer Processes in Organic Semiconductors

研究方向