| Aqueous proton transfer across single-layer graphene JL Achtyl, RR Unocic, L Xu, Y Cai, M Raju, WW Zhang, RL Sacci, ... Nature Communications 6, 6539, 2015 | 268 | 2015 |
| Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers A Vashisth, C Ashraf, W Zhang, CE Bakis, ACT Van Duin The Journal of Physical Chemistry A 122 (32), 6633-6642, 2018 | 150 | 2018 |
| Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO 2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field J Wen, T Ma, W Zhang, G Psofogiannakis, ACT van Duin, L Chen, L Qian, ... Applied Surface Science 390, 216-223, 2016 | 122 | 2016 |
| Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase W Zhang, ACT van Duin The Journal of Physical Chemistry B 122 (14), 4083-4092, 2018 | 120 | 2018 |
| Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion W Zhang, ACT van Duin The Journal of Physical Chemistry B 121 (24), 6021-6032, 2017 | 117 | 2017 |
| Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations J Wen, T Ma, W Zhang, ACT van Duin, X Lu Computational Materials Science 131, 230-238, 2017 | 101 | 2017 |
| Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations D Dong, W Zhang, ACT Van Duin, D Bedrov The journal of physical chemistry letters 9 (4), 825-829, 2018 | 96 | 2018 |
| ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly (phenylene oxide) Anion Exchange Membrane W Zhang, ACT van Duin The Journal of Physical Chemistry C 119 (49), 27727-27736, 2015 | 90 | 2015 |
| ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets A Verma, W Zhang, ACT van Duin Physical Chemistry Chemical Physics 23 (18), 10822-10834, 2021 | 80 | 2021 |
| Development of the ReaxFF Methodology for Electrolyte–Water Systems MV Fedkin, YK Shin, N Dasgupta, J Yeon, W Zhang, D Van Duin, ... The Journal of Physical Chemistry A 123 (10), 2125-2141, 2019 | 72 | 2019 |
| Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations A Vashisth, S Khatri, SH Hahn, W Zhang, ACT van Duin, M Naraghi Nanoscale 11 (15), 7447-7456, 2019 | 52 | 2019 |
| Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations J Wen, T Ma, W Zhang, ACT van Duin, DM van Duin, Y Hu, X Lu The Journal of Physical Chemistry C 123 (43), 26467-26474, 2019 | 50 | 2019 |
| Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study W Zhang, D Dong, D Bedrov, ACT van Duin Journal of Materials Chemistry A 7 (10), 5442-5452, 2019 | 49 | 2019 |
| Benchmark of ReaxFF force field for subcritical and supercritical water H Manzano, W Zhang, M Raju, JS Dolado, I López-Arbeloa, ... The Journal of Chemical Physics 148 (23), 2018 | 45 | 2018 |
| Ab initio calculations on the intramolecular electron transfer rates of a bis (hydrazine) radical cation WW Zhang, WJ Zhu, WZ Liang, Y Zhao, SF Nelsen The Journal of Physical Chemistry B 112 (35), 11079-11086, 2008 | 45 | 2008 |
| Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition W Zhang, ACT van Duin Chemistry of Materials 32 (19), 8306-8317, 2020 | 44 | 2020 |
| Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules FA Soria, W Zhang, PA Paredes-Olivera, ACT Van Duin, EM Patrito The Journal of Physical Chemistry C 122 (41), 23515-23527, 2018 | 43 | 2018 |
| Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction J Medina-Ramos, W Zhang, K Yoon, P Bai, A Chemburkar, W Tang, A Atifi, ... Chemistry of Materials 30 (7), 2362-2373, 2018 | 43 | 2018 |
| Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal WW Zhang, WZ Liang, Y Zhao The Journal of chemical physics 133 (2), 2010 | 41 | 2010 |
| Covalent triazine framework encapsulated Pd nanoclusters for efficient hydrogen production via ammonia borane hydrolysis J Wang, Y Yu, W Xu, H Yu, W Zhang, H Huang, GR Zhang, D Mei Journal of Catalysis 411, 72-83, 2022 | 36 | 2022 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu