1

The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a  time-dependent density functional theory study

李昌明, a,b Wei Guo,*a Panwang Zhouc and Zhe Tangc

Organic Chemistry Frontiers有机化学前沿

2019

6

1807

1815

2

Restriction of Flip-flop Motion as a Mechanism for Aggregation-Induced Emission

Panwang Zhou,*,† Peng Li,† Yanliang Zhao,† and 韩克利

Journal of Physical Chemistry Letters

2019

10

6929

6935

3

Sensing Mechanism of a Fluorescent Probe for Cysteine: Photo-Induced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer

唐

JOURNAL OF PHYSICAL CHEMISTRY A

2020

124

34

6920

6927

4

Quantifying the Fast Dynamics of HClO in Living Cells by a Fluorescence Probe Capable of Responding to Oxidation and Reduction Events within the Timescale of Milliseconds

Peng Li,贾燕, Ningjiu Zhao, Yanan Zhang, Panwang Zhou,Zhangrong Lou, Yan Qiao, Peiyu Zhang, Shuhao Wen, and 韩克利

ANALYTICAL CHEMISTRY

2020

92

12987

12995

5

Enhancing Intersystem Crossing to Achieve Thermally Activated Delayed Fluorescence in a Water-Soluble Fluorescein Derivative with a Flexible Propenyl Group

Wu, Yingnan，Zhao, Yanliang，Zhou, Panwang，Zheng, Daoyuan，Wang, Honglei，Tang, Shanliang，Tian, Jiarui，羊送球，Deng, Weiqiao，韩克利，Song, Fengling

Journal of Physical Chemistry Letters

2020

11

5692

5698

6

Carrier Multiplication and Hot-Carrier Cooling Dynamics in Quantum Confined CsPbI3 Perovskite Nanocrystals

丛沐宇，杨斌，陈俊生，洪峰，羊送球，邓伟侨，韩克利

Journal of Physical Chemistry Letters

2020

11

5

1921

1926

7

Self-Trapped Exciton Engineering for White-Light Emission in Colloidal Lead-Free Double Perovskite Nanocrystals

丛沐宇，杨斌，洪峰，郑天成，桑友宝，郭敬为，羊送球，韩克利

Science Bulletin

2020

65

13

1078

1084

8

A fluorophores electron-deficiency does matter in designing high-performance near-infrared fluorescent probes

张学祥，齐欢，刘雅兰，羊送球，李鹏，乔艳，张佩宇，温书豪，朴海龙，韩克利

Chemical Science

2020

11

11205

11213

9

Exploring the simultaneous biothiols-differentiating detecting feature of a BODIPY chemosensor with DFT/TDDFT

Tianxin Bai，Tianshu Chu

JOURNAL OF MOLECULAR LIQUIDS

2020

309

113145

113153

10

Strain effect on the orientation-dependent harmonic spectrum of monolayer aluminum nitride

ZiWen Wang, ShiCheng Jiang, GuangLu Yuan, Tong Wu, Cheng Li, Chen Qian,Cheng Jin, Chao Yu1, WeiJie Hua1,陆瑞峰,

Science China-Physics Mechanics & Astronomy

2020

63

5

257311-1

257311-7

11

Polymeric heptazine imide by O doping and constructing van der Waals heterostructures for photocatalytic water splitting: a theoretical perspective from transition dipole moment analyses

Xirui Zhang, Chao Yu, Jintong Guan, Shicheng Jiang, Yunhui Wang,bKaiming Deng, Zhaoshun Meng,陆瑞峰

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2020

22

18

9915

9922

12

Photoinduced excited-state hydrogen bonding strengthening of hemiindigo for the drastically fluorescence quenching in protic solvent and water sensing in aprotic solvent

赵西，羊送球

JOURNAL OF LUMINESCENCE

2020

220

116993-1

116993-6

13

Change of Initial Yield of a Hydrated Electron with Uridine Monophosphate Concentration Is Related to the Excitation Photon Energy in Transient Absorption Spectroscopy

羊送球，张岩，赵西

JOURNAL OF PHYSICAL CHEMISTRY B

2020

124

3695

3700

14

Lead-Free Small-Bandgap Cs2CuSbCl6 Double Perovskite Nanocrystals

周纬，韩沛耿，张栖瑞，郑道元，羊送球，杨阳，罗程，杨斌，洪峰，魏东辉，陆瑞峰，韩克利

Journal of Physical Chemistry Letters

2020

11

6463

6467

15

All

韩沛耿，罗程，羊送球，杨阳，邓伟侨，韩克利

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020

59

12709

12713

16

Manganese-Doped Lead-Free Double Perovskite Nanocrystals for Bright Orange-Red Emission

韩沛耿，张雪，罗程，周纬，羊送球，赵建章，邓伟侨，韩克利

ACS Central Science

2020

6

566

572

17

Lead-Free Sodium Indium Double Perovskite Nanocrystals through Doping Silver Cations for Bright Yellow Emission

韩沛耿，毛鑫，羊送球，张飞，杨斌，魏东辉，邓伟侨，韩克利

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2019

58

17231

17235

18

Size effect of lead-free halide double perovskite on luminescence property

韩沛耿，张雪，毛鑫，杨斌，羊送球，冯兆池，魏东辉，邓伟侨，Tõnu Pullerits,韩克利

Science China-Chemistry

2019

62

1405

1413

19

First-Principles Screening of Lead-Free Mixed-Anion Perovskites for Photovoltaics

毛鑫，韩克利，邓伟桥，孙磊

Journal of Physical Chemistry C

2020

124

2

1303

1308

20

Role of the intermolecular hydrogen bond in microsolvated of a kind of PRODAN derivative with methanol on excited state

赵丹，Yang Liub, Wenjie Fana

CHEMICAL PHYSICS LETTERS

2020

749

137415

137419

21

Enhanced carbon dioxide conversion at ambient conditions via a pore enrichment effect

Wei Zhou， Qi-Wen Deng , Guo-Qing Ren, Lei Sun , 李杨, Yi-Meng Li, Dong Zhai,Yi-Hong Zhou邓伟侨

Nature Communications

2020

18154-9-1

18154-9-10

22

Theoretical study on the ESIPT of fluorescent probe molecules N-(2-(4-(dimethylamino)phenyl)-3-hydroxy-4-oxo-4h -chromen-6-yl) butyramide in different solvents

Yutai Qi, Yi Wang,唐

JOURNAL OF MOLECULAR LIQUIDS

2020

314

113614

113619

23

Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials

MeihengLu，PanwangZHAOU，Yang Yanqiang，刘建勇，Jin Bing，韩克利

JOURNAL OF PHYSICAL CHEMISTRY A

2020

124

2951

2960

24

Modulating Charge-Carrier Dynamics in Mn-Doped All-Inorganic Halide Perovskite Quantum Dots through the Doping-Induced Deep Trap States

Jie Meng, Zhenyun Lan, Mohamed Abdellah, 杨斌, Susanne Mossin, Mingli Liang,

Journal of Physical Chemistry Letters

2020

11

9

3705

3711

25

DFT/TDDFT investigation on the D

马银华, Liqiang Feng,刘建勇,Yanqiang Yang,Tianshu Chu

THEORETICAL CHEMISTRY ACCOUNTS

2019

139

11-1

11-11

26

Unraveling the Mechanism of cyclo-N5- Production through Selective C-N Bond Cleavage of Arylpentazole with Ferrous Bisglycinate and m-Chloroperbenzonic Acid: A Theoretical Perspective

尚方剑，刘润泽，刘建勇，周潘旺，chaoyang zhang, shuhui yin, 韩克利

Journal of Physical Chemistry Letters

2020

11

1030

1037

27

A Lead-Free All-Inorganic Metal Halide with Near-Unity Green Luminescence

Ruiling Zhang, 毛鑫, Daoyuan Zheng,杨阳,羊送球, and 韩克利

Laser & Photonics Reviews

2020

14

2000027-1

2000027-6

28

Salen-Based Conjugated Microporous Polymers for Efficient Oxygen Evolution Reaction

Wei Zhou, Li Yang,Fu-Yu Zhou,Qi-Wen Deng,Xiao Wang,Dong Zhai,Guo-Qing Ren,韩克利, 邓伟侨, and Lei Sun

CHEMISTRY-A EUROPEAN JOURNAL

2020

26

34

7720

7726

29

A phenazine anode for high-performance aqueous rechargeable batteries in a wide temperature range

Tianjiang Sun, Chang Liu,王家悦, Qingshun Nian, Yazhi Feng, Yan Zhang, Zhanliang Tao & Jun Chen

Nano Research

2020

3

676

683

30

Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer mechanism of new 3-hydroxy-4-pyridylisoquinoline compound

郝娇娇

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

2020

232

118082-1

118082-12

31

Detection of hypochlorous acid produced in foam cells in regards to atherosclerotic with a localizing endoplasmic reticulum probe

张萌萌，马银华，lipeng，贾燕，韩克利

CHEMICAL COMMUNICATIONS

2020

56

2610

2613

32

A distinct excited-state proton transfer mechanismfor 4-(N-Substituted amino)-1H-pyrrolo[2,3-b]pyridines in aprotic and protic solvents

Changming Li a,b, Zhe Tang b, 周潘旺, Wei Guo

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

2020

231

117800(1)

117800(9)

33

ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite

Jie-Ping Wang , 王艳妮, Guang-Yue Li , Zi-Zhao Ding , Qiang Lu ,

CHEMICAL PHYSICS LETTERS

2020

744

137214(1)

137214(12)

34

Achieving naphthalimide-based aggregation-enhanced emission via the fluorophore-linker-aromatic strategy

王艳妮，Guangyue Li，张江威，贾燕，Pramod Pandey，羊送球

DYES AND PIGMENTS

2020

174

108025(1)

108025(6)

35

One-electron oxidation and redox potential of nucleobases and deoxyribonucleosides computed by QM/MM simulations

王家悦, 羊送球, Yan Zhang

CHEMICAL PHYSICS LETTERS

2019

1

5

36

Doped Zero-Dimensional Cesium Zinc Halides for High-Efficiency Blue Light Emission

程鹏飞，Lu Feng，刘岳峰，Daoyuan Zheng,桑友宝，赵文远，杨阳，羊送球，Donghui Wei,汪国雄，韩克利

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020

132

21598

21604

37

A Theoretical Study on the Fluorescence Signal Sensing of a Colorimetric ClO- Chemosensor

柏天新，Chu Tianshu

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

2020

33

4039-1

4039-10

38

Effects of solvents on the excited state intramolecular proton transfer and hydrogen bond mechanisms of alizarin and its isomers

唐

JOURNAL OF MOLECULAR LIQUIDS

2020

301

112415-1

112415-10

39

Evidence for target outer-shell excitation mediated by electron correlation in single-electron-capture collisions of slow He2+ ions with Ar atoms

Z. Y. Song , X. C. Wang , Z. W. Li, 韩克利, D. Fischer

PHYSICAL REVIEW A

2020

102

042820-1

042820-6

40

Vertical Phase Separated Cesium Fluoride Doping Organic Electron Transport Layer: A Facile and Efficient “Bridge”Linked Heterojunction for Perovskite Solar Cells

Jianxing Xia, Junsheng Luo, Hua Yang, Fengjiao Zhao, Zhongquan Wan,Haseeb Ashraf Malik, Yu Shi,韩克利, Xiaojun Yao, Chunyang Jia

ADVANCED FUNCTIONAL MATERIALS

2020

30

2001418-1

2001418-14

41

van der Waals Function for Molecular Mechanics

李杨, Lei Sun, and Wei-Qiao Deng

JOURNAL OF PHYSICAL CHEMISTRY A

2020

124

2102

2107

42

Efficient Thermally Activated Delayed Fluorescence from All-Inorganic Cesium Zirconium Halide Perovskite Nanocrystals

Siping Liu, 杨斌, Junsheng Chen, Daoyuan Zheng,Qingkun Kong, Weiqiao Deng, and 韩克利

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020

59

21925

21929