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* corresponding author 

2025:

60 (5). Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling

Shuang Li, Siyuan Yang, Sibing Chen, Wei Zheng, Zejian Dong, Langli Luo, Weiwei Zhang*, Xing Chen*,

J. Chem. Theory Comput. 2025, 21, 4652–4660.

59 (4). Stability and Migration of Silicalite-1 Zeolite Encapsulated Pt Nanoclusters Using Artificial Neural Network Potential

Ying Liu, Ximing Zeng, Weiwei Zhang*, Donghai Mei*,

J. Phys. Chem. C, 2025,129, 13, 6225–6234.

58 (3). In-situ Catalysis of Green Lubricants into Graphitic Carbon by Iron Single Atoms to Reduce Friction and Wear

Wei Song, Chongyang Zeng, Xiaoyang Ma, Janet S. S. Wong, Chuke Ouyang, Shouyi Sun, Weiwei Zhang*, Jianbin Luo, Xing Chen, Jinjin Li*, 

Nat. Commun., 2025, 16, 2919.

57 (2). Asymmetric ionomer configuration in membrane electrode assembly for enhanced water management and performance in anion exchange membrane fuel cells

Xiaocan Wang, Tengyu He, Jiayuan Mao, Weiwei Zhang*, Donghai Mei, Xikang Zhao*, Aimei Zhu, Qiugen Zhang*, 

J. Energy Chem., 2025, 105, 363-372.

56 (1). Insights into the dynamics of supported Au nanoparticles in the wet environments from first-principles and ReaxFF MD simulations

Siyuan Yang, Shuang Li, Weiwei Zhang*, Langli Luo*, Xing Chen*,

Appl. Surf. Sci., 2025, 679, 161232.

2024:

55 (4). Mechanistic Understanding of Anthracene Hydrocracking over HY Zeolite Encapsulated Single-atom Pt Catalysts

Wenru Zhao, Hui Yu, Shaozhong Peng, Wei Liu, Weiwei Zhang and Donghai Mei,

ACS Cat., 2024, 14, 11, 8836–8855.

54 (3). Phenol hydrogenation over H-MFI zeolite encapsulated platinum nanocluster catalyst

Kexin Wang, Weiwei Zhang*, Donghai Mei*, 

Phys. Chem. Chem. Phys., 2024,26, 15620-15628.

53 (2). Enhanced intermolecular electron transfer in Fluorinated Metal-Organic Framework Photocatalysts for Efficient CO2 Reduction ,

Wenkai Xu, Guirong Zhang, Jiansong Wang, Hui Yu, Weiwei Zhang, Liuliu Shen, Donghai Mei,

Adv. Funct. Mat., 2024, 34, 2312691.

52 (1).Single-Atom Cu-doped TiO2 nanorods with modulated surface active sites for superior photocatalytic performance

Peng Zhang, Changhua Liu, Xiaoyan Yang, Mingming Chi, Lei Zhang, Yue Han, Weiwei Zhang, Shiwen Du, Shaomin Liu, 

J. Cat., 2024, 430, 115321.

2023:

51 (3). Thin film composite membranes prepared from diaminoguanidine hydrochloride for Mg2+/Li separation

Saihui Zhang, Chunhui Luo, Xiaoyang Li, Weiwei Zhang, Kun Jing, Ligang Lin, Zhihua Qiao, Jing Xu, Feng Yan, Dong Wan, Jie Pan, 

App. Surf. Sci., 2023, 635, 157605.

50 (2) Theoretical Study on the Catalytic CO2 Hydrogenation over the MOF-808-Encapsulated Single-Atom Metal Catalysts

Jinlu Liu, Wenjuan Xue*, Weiwei Zhang*, Donghai Mei*, 

J. Phys. Chem C, 2023, 127, 4051-4062.

49 (1) Theoretical Screening of CO2 Electroreduction over MOF-808-Supported Self-Adaptive Dual-Metal-Site Pairs

Wenjuan Xue, Jian Li, Hongliang Huang*, Weiwei Zhang*, Donghai Mei*, 

Inorg. Chem., 2023, 62, 930-941.

2022:

48 (4). Effects of Next-Nearest-Neighbor Aluminum Location on the Bronsted Acidity of HY Zeolites

Wenru Zhao, Weiwei Zhang*, Shaozhong Peng, Wei Liu*, Donghai Mei*, 

J. Phys. Chem C, 2022, 126, 20864-20877.

47 (3). Covalent triazine framework encapsulated Pd nanoclusters for efficient hydrogen production via ammonia borane hydrolysis
Jiansong Wang, Yangyang Yu, Wenkai Xu, Hui Yu, Weiwei Zhang, Hongliang Huang, Guirong Zhang, Donghai Mei, 
J. Cat., 2022, 411, 72-83.

46 (2). Effects of Hydroxylation on the acidic and basi strengths of anatase TiO2 surfaces
Wenjuan Xue, Zhenxin Yan, Qianqian Bao, Weiwei Zhang, Donghai Mei,
Mol. Sim., 2022, 48, 820-843.

45 (1). An Artificial Neural Network Potential for Encapsulated Platinum Clusters in MOF-808
Yangyang Yu, Weiwei Zhang*, Donghai Mei*, 
J. Phys. Chem C, 2021, 126, 1204-1214.

2021:

44 (3). Theoretical Characterization of Zeolite Encapsulated Platinum Clusters in the Presence of Water Molecules

Qianqian Bao, Weiwei Zhang*, Donghai Mei*, 

Phys. Chem. Chem. Phys., 2021, 23, 23360-23371.

43 (2). Investigating the Accuracy of Water Models Through the Van Hove Correlation Function 

Ray Matsumoto, Matthew Thompson, van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri van Duin, Paul Kent, Stephan Irle, Takeshi Egami, Peter Cummings, 

J. Chem. Theory Comput., 2021, 17, 5992-6005.

42 (1). ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheet and water nanodroplets

Akarsh Verma, Weiwei Zhang, Adri van Duin, Phys. Chem. Chem. Phys. 2021, 23, 10822-10834.

2020:

41 (3). Atomistic-Scale Simulations of the Graphene Growth on Silicon Carbide Substrate using Thermal Decomposition and Chemical Vapor Deposition

Weiwei Zhang, Adri van Duin, Chem. Mater. 2020, 32, 8306-8317.

40 (2). Laboratory formation and photo-chemistry of covalently bonded polycyclic aromatic nitrogen heterocycle(PAMH) clusters in the gas phase
Yuanyuan Yang, Xiaoyi Hu, Deping Zhang, Weiwei Zhang, Guilin Liu, Junfeng Zhan, Mon. Not. R. Astron, Soc. 2020, 498, 1-11.

39 (1). Reactive molecular dynamics simulation for isotope-exchange reactions in H/D system: ReaxFFH/D development
Mohamman Ebrahim Izadi, Ali Maghari, Weiwei Zhang, Adri van Duin, J. Chem. Phys., 2020, 152, 224111.

2019:

38 (9). Atomistic insights into Cu chemical mechanical polishing mechanism in aqueous hydrogen preoxide and glycine: ReaxFF reactive molecular dynamics simulation
Jialin Wen, Yianbao Ma, Weiwei Zhang, Adri van Duin, Diana M. van Duin, Yuanzhong Hu, Xinchun Lu, J. Phys. Chem. C, 2019, 123, 26467-26474.

37 (8). Laboratory formation and photo-chemistry of Fullerene/Anthracene Cluster Cations
Junfeng Zhen*, Weiwei Zhang*, Yuanyuan Yang, Qingfeng Zhu, Alexander G. G. M. Tielens,The Astrophysical Journal, 2019,  887, 70. 

36 (7). Laboratory study on the Fullerene-PAH derived cluster cations in the gas phase
Junfeng Zhen, Weiwei Zhang, Yuanyuan Yang, Qingfeng Zhu, Mon. Not. R. Astron. Soc., 2019,  490, 3498-3507.

35 (6). The formation and photo-chemistry of large functional PAH clusters
Junfeng Zhen, Yuanyuan Yang, Weiwei Zhang, Qingfeng Zhu, Astronomy & Astrophysics, 2019,  628, A57. 

34 (5). Laboratory formation and photo-chemistry of ionic HBC/anthracene clusters in the gas
Junfeng Zhen, Weiwei Zhang, Yuanyuan Yang, Qingfeng Zhu, Mon. Not. R. Astron. Soc., 2019,  486, 3259. 

33 (4). Mechanical Size Effects of Amorphous Polymer Derived  Ceramics at Nanoscale: Experiments and ReaxFF simulations
Aniruddh Vashisth, Sumit Khatri, Seung Ho Hahn, Weiwei Zhang, Adri van Duin, Mohammad Naraghi, Nanoscale, 2019,  11, 7447-7456. 

32 (3). Hydroxide Transport and Chemical Degradation in Anion Exchange Membranes: a Combined ReaxFF and Non-reactive Molecular Simulation Study
Weiwei Zhang, Dengpan Dong, Dmitry Bedrov, Adri van Duin, J. Mater. Chem. A, 2019,  7, 5442. 

31 (2). Development of the ReaxFF Methodology fro Electrolyte-Water System
Mark V. Fedkin, Yun Kyung Shin, Nabankur Dasgupta, Jejoon Yeon, Weiwei Zhang, Diana van Duin, Adri van Duin, Kento Mori, Atsushi Fujiwara, Masahiko Machida, Hiroki Nakamura, Masahiko Okumura, J. Phys. Chem. A, 2019, 123, 2125. 

30 (1). Laboratory photo-chemistry of covalently bonded fluorene clusters: observation of an interesting PAH bowl-forming mechanism
Weiwei Zhang, Yubing Si, Junfeng Zhen, Tao Chen, Harold Linnartz, Alexander G. G. M. Tielens, The Astrophysical Journal, 2019, 872:38. 

2018:

29 (9). Multi-scale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations,

Dengpan Dong, Weiwei Zhang, Adam Barnett, Adri van Duin, Valeria Molinero, Dmitry Bedrov, Polymers, 2018, 10, 1289.

28 (8). Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations. 

Weiwei Zhang, Xing Chen, and Adri C. T. van Duin, J. Phys. Chem. Lett.,2018, 9, 5445. 

27 (7). A Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules,

Federico A. Soria, Weiwei Zhang, Pareicia A Paredes-Olivera, Adri C. T. van Duin and Eduardo M. Patrito, J. Phys. Chem. C, 2018, 122, 23515.

26 (6). Accelerated ReaxFF simulations for Describing the Reactive cross-linking of polymers.

Aniruddh Vashisth,Chowdhury Ashraf, Weiwei Zhang, Charles Bakis, and Adri van Duin. J. Phys. Chem. A, 2018, 122, 6633. 

25 (5). Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water,

Hegoi Manzano, Weiwei Zhang, Muralikrishna Raju, Jorge S. Dolado, Iñigo López-Arbeloa, and Adri C.T. van Duin, J. Chem. Phys., 2018, 148, 234503

24 (4). Improvement of the ReaxFF Description of Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, 

Weiwei Zhang, and Adri C. T. van Duin, J. Phys. Chem. B, 2018, 122, 4083.

23 (3). Cathodic Corrosion at the Bismuth-Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction,

Jonnathan Medina-Ramos, Weiwei Zhang, Kichul Yoon, Peng Bai, Ashwin Chemburkar, Wenjie Tang, Abderrahman Atifi, Sang Soo Lee, Timothy T. Fister, Brian J. Ingram, Joel Rosenthal, Matthew Neurock, Adri C. T. van Duin, and Paul Fenter, Chem. Mater., 2018, 30, 2362.

22 (2). Grotthuss vs Vehicular Transport of Hydroxide in Anion-exchange Membranes. A Combined Reactive and Nonreactive Molecular Dynamics Simulation Study,

Dengpan Dong, Weiwei Zhang, Adri C. T. van Duin, and Dmitry Bedrov, J. Phys. Chem. Lett., 2018, 9, 825.

21 (1). Photophysical/chemistry Properties of Distyryl-BODIPY Derivatives: An Experimental and Density Functional Theoretical Study, Hongwei Kang, Yubing Si*, Yuxiu Liu, Xiaofan Zhang, Weiwei Zhang*, Yi Zhao, Baocheng Yang, Yaxuan Liu and Zhongyi Liu*, J. Phys. Chem. A, 2018, 122, 5574.

2017:

20 (6). Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations, Federico A. Soria, Weiwei Zhang, Adri C. T. van Duin, and Eduardo M. Patrito, ACS Appl. Mater. Inter., 2017, 9, 30969-30981.

19 (5). Ion/Mass Transfer in Membranes for Energy Transformation, Water Purification and Desalination Systems,

Jibao Lu, Syed Atif Pervez, and Weiwei Zhang, Adv. Phys. Chem., 2017, Call for papers for Special Issue.

18 (4). Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface, Hwall Min, Eugene Freeman, Weiwei Zhang, Chowdhury Ashraf, David Allara, Adri C. T. van Duin, and Srinivas Tadigadapa, Langmuir, 2017, 33, 7215.

17 (3). Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion, 

Weiwei Zhang,and Adri C. T. van Duin, J. Phys. Chem. B, 2017, 121, 6021.

16 (2). Atomistic Mechanisms of Si Chemical Mechanical Polishing in Aqueous H2O2: ReaxFF Reactive Molecular Dynamics Simulations,

Jialin Wen, Tianbao Ma, Weiwei Zhang, Adri C.T. van Duin, and Xinchun Lu, Comput. Mater. Sci., 2017, 131, 230 

15 (1). Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations using ReaxFF Reactive Force Field,

Jialin Wen, Tianbao Ma, Weiwei Zhang, Adri C. T. van Duin, and Xinchun Lu, J. Phys. Chem. A, 2017, 121, 587 

2016:

14 (1). Atomic Insight into Tribochemical Wear Mechanism of Silicon at the Si/SiO2Interface in Aqueous Environment: Molecular Dynamics Simulations using ReaxFF Reactive Force Field,

Jialin Wen, Tianbao Ma, Weiwei Zhang, George Psofogiannakis, Adri C.T. van Duin, Lei Chen, Linmao Qian, Yuanzhong Hu, and Xinchun Lu, Appl. Surf. Sci.,2016, 390, 216 

2015:

13 (2). ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane, 

Weiwei Zhang,and Adri C. T. van Duin, J. Phys. Chem. C, 2015, 119, 27727 

12 (1). Aqueous Proton Transfer across Single-Layer Graphene,

Jennifer L. Achtyl, Raymond R. Unocic, Lijun Xu, Yu Cai, Muralikrishna Raju, Weiwei Zhang, Robert L. Sacci, Ivan V. Vlassiouk, Pasquale F. Fulvio, Panchapakesan Ganesh, David J. Wesolowski, Sheng Dai, Adri C.T. van Duin, Matthew Neurock, and Franz M. Geiger, Nat. Commun., 2015, 6, 6539 

2013:

11 (1). Electron Transfer Pathways in the Z-Schematic Donor-Donor-Acceptor Organic Solar Cells, 

Weiwei Zhang, Xing Chen, Wanzhen Liang, and Yi Zhao, Commun. Comput. Chem., 2013, 1, 132

2012:

10 (4). Intramolecular Electronic Couplings in Class II/III Organic Mixed-Valence Systems of Bis(1,4-dimethoxybenzene),

Juanhua Yang, Weiwei Zhang, Yubing Si, and Yi Zhao, J. Phys. Chem. B, 2012, 116, 14126 

9 (3). Electron Mobilities of n-type Organic Semiconductors from Time-Dependent Wavepacket Diffusion Method: Pentacenequinone Derivatives, (in Festschrift Prof. JÖrn Manz), 

Weiwei Zhang, Xinxin Zhong, and Yi Zhao, J. Phys. Chem. A, 2012, 16, 11075 

8 (2). Non-Condon Effect and Time-Dependent Wave-Packet Method on Electron Transfer, 

Weiwei Zhang, Xinxin Zhong, Yubing Si, and Yi Zhao, Prog. Chem., 2012, 24, 1166 

7 (1). Theoretical Investigations of Spin-Orbit Coupling and Kinetics in Reaction W + NH3 →N ≡WH3,

Yubing Si, Weiwei Zhang,and Yi Zhao, J. Phys. Chem. A, 2012, 116, 2583 

2011:

6 (3). Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer,

Yubing Si, Xinxin Zhong, Weiwei Zhang,and Yi Zhao, Chin. J. Chem. Phys., 2011, 24, 538.

5 (2). Effect of Group Electronegativity on Electron Transfer in Bis(hydrazine) Radical Cations,

Haimei Qin, Xinxin Zhong, Yubing Si, Weiwei Zhang,and Yi Zhao, J. Phys. Chem. A, 2011, 115, 3116 

4 (1). Theoretical Investigation of the Non-Condon Effect on Electron Transfer: Application to Organic Semiconductor, 

Weiwei Zhang, Yi Zhao, and Wanzhen Liang, Sci. China Chem., 2011, 54, 707 

2010:

 (2). Non-Condon Effect on Charge Transport in Dithiophene-Tetrathiafulvalene, 

Weiwei Zhang, Wanzhen Liang, and Yi Zhao, J. Chem. Phys., 2010, 133, 024501

2 (1). A Frist-principles Study of the Charge-Transfer Parameters in Dithiophene-Tetrathiafulvalene (DT-TTF) Crystal,

Weiwei Zhang, Wanzhen Liang, and Yi Zhao, 2010, Sciencepaper Online. 

2008:

1 (1). ab initioCalculations on the Intramolecular Electron Transfer Rates of a Bis(hydrazine) Radical Cation, 

Weiwei Zhang, Wenjuan Zhu, Wanzhen Liang, Yi Zhao, and Stephen F. Nelsen, J. Phys. Chem. B, 2008, 112, 11079