| 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 | 148 | 2015 |
| 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 | 60 | 2016 |
| 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 | 45 | 2015 |
| 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 | 43 | 2008 |
| 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 | 42 | 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 | 35 | 2017 |
| Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal WW Zhang, WZ Liang, Y Zhao The Journal of chemical physics 133 (2), 024501, 2010 | 34 | 2010 |
| 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 | 33 | 2018 |
| 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 | 30 | 2018 |
| Electron Mobilities of n-Type Organic Semiconductors from Time-Dependent Wavepacket Diffusion Method: Pentacenequinone Derivatives WW Zhang, XX Zhong, Y Zhao The Journal of Physical Chemistry A 116 (46), 11075-11082, 2012 | 30 | 2012 |
| 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 | 29 | 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 | 16 | 2018 |
| Intramolecular Electronic Couplings in Class II/III Organic Mixed-Valence Systems of Bis (1, 4-dimethoxybenzene) JH Yang, WW Zhang, YB Si, Y Zhao The Journal of Physical Chemistry B 116 (48), 14126-14135, 2012 | 14 | 2012 |
| Effect of Group Electronegativity on Electron Transfer in Bis (hydrazine) Radical Cations HM Qin, XX Zhong, YB Si, WW Zhang, Y Zhao The Journal of Physical Chemistry A 115 (14), 3116-3121, 2011 | 14 | 2011 |
| 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), 234503, 2018 | 13 | 2018 |
| 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 | 11 | 2019 |
| Thermal Stability of Organic Monolayers Grafted to Si (111): Insights from ReaxFF Reactive Molecular Dynamics Simulations FA Soria, W Zhang, ACT van Duin, EM Patrito ACS Applied Materials & Interfaces, 2017 | 11 | 2017 |
| Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field J Wen, T Ma, W Zhang, ACT van Duin, X Lu The Journal of Physical Chemistry A 121 (3), 587-594, 2017 | 11 | 2017 |
| Laboratory Photochemistry of Covalently Bonded Fluorene Clusters: Observation of an Interesting PAH Bowl-forming Mechanism W Zhang, Y Si, J Zhen, T Chen, H Linnartz, AGGM Tielens The Astrophysical Journal 872 (1), 38, 2019 | 9 | 2019 |
| Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations W Zhang, X Chen, ACT Van Duin The journal of physical chemistry letters 9 (18), 5445-5452, 2018 | 9 | 2018 |
Adri van DuinProfessor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
