top of page
This site was designed with the
.com
website builder. Create your website today.Start Now

​Google scholar profile

     ResearchGate

* 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.

Screen Shot 2019-03-15 at 2.56.28 PM.png

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. 

Screen Shot 2019-03-15 at 3.05.41 PM.png

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.

Screen Shot 2019-03-15 at 3.22.29 PM.png

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. 

Screen Shot 2019-03-15 at 3.25.23 PM.png

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

Screen Shot 2019-03-15 at 3.28.04 PM.png

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.

Screen Shot 2019-03-15 at 3.33.16 PM.png

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.

Screen Shot 2019-03-15 at 3.39.15 PM.png

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.

Screen Shot 2019-03-15 at 3.41.03 PM.png

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.

Screen Shot 2019-03-15 at 3.42.33 PM.png

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.

Screen Shot 2019-03-15 at 3.44.37 PM.png

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.

Screen Shot 2019-03-15 at 3.46.35 PM.png

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.

Screen Shot 2019-03-15 at 3.53.18 PM.png

​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.

Screen Shot 2019-03-15 at 3.55.09 PM.png

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 

Screen Shot 2019-03-15 at 3.57.39 PM.png

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 

Screen Shot 2019-03-15 at 3.59.24 PM.png

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 

Screen Shot 2019-03-15 at 4.01.42 PM.png

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 

Screen Shot 2019-03-15 at 4.05.01 PM.png

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 

Screen Shot 2019-03-15 at 4.07.17 PM.png

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

Screen Shot 2019-03-15 at 4.09.10 PM.png

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 

Screen Shot 2019-03-15 at 4.12.22 PM.png

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 

Screen Shot 2019-03-15 at 4.16.07 PM.png

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 

Screen Shot 2019-03-15 at 4.19.26 PM.png

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 

Screen Shot 2019-03-15 at 4.21.45 PM.png

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.

Screen Shot 2019-03-15 at 4.24.27 PM.png

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 

Screen Shot 2019-03-15 at 4.26.16 PM.png

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 

Screen Shot 2019-03-15 at 4.28.55 PM.png

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

Screen Shot 2019-03-15 at 4.32.11 PM.png

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. 

Screen Shot 2019-03-15 at 4.35.04 PM.png

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

Screen Shot 2019-03-15 at 4.37.04 PM.png
bottom of page