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* corresponding author

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.

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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. 

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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.

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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. 

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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

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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​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.

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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 

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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 

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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 

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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 

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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 

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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

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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 

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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 

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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 

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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 

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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.

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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 

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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 

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2010:

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

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

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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. 

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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

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updated May 14 2024

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