Weiwei Zhang

发表

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

A. V. van Duin, D. Bedrov, A. Barnett, 2018, Polymers.

Photophysical/Chemistry Properties of Distyryl-BODIPY Derivatives: An Experimental and Density Functional Theoretical Study.

Yi Zhao, Yubing Si, Zhongyi Liu, 2018, The journal of physical chemistry. A.

Aqueous proton transfer across single-layer graphene

A. V. van Duin, P. Fulvio, S. Dai, 2014, Nature Communications.

Benchmark of ReaxFF force field for subcritical and supercritical water.

A. V. van Duin, H. Manzano, J. Dolado, 2018, The Journal of chemical physics.

Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field.

A. V. van Duin, Xinchun Lu, T. Ma, 2017, The journal of physical chemistry. A.

Effect of group electronegativity on electron transfer in bis(hydrazine) radical cations.

Yi Zhao, Yubing Si, Weiwei Zhang, 2011, The journal of physical chemistry. A.

Development of the ReaxFF Methodology for Electrolyte-Water Systems.

A. V. van Duin, K. Mori, Hiroki Nakamura, 2019, The journal of physical chemistry. A.

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers.

Weiwei Zhang, A. V. van Duin, C. Bakis, 2018, The journal of physical chemistry. A.

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase.

A. V. van Duin, Weiwei Zhang, 2018, The journal of physical chemistry. B.

Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations

A. V. van Duin, Xinchun Lu, T. Ma, 2019, The Journal of Physical Chemistry C.

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

A. V. van Duin, Xing Chen, Weiwei Zhang, 2018, The journal of physical chemistry letters.

Intramolecular electronic couplings in class II/III organic mixed-valence systems of bis(1,4-dimethoxybenzene).

Yi Zhao, Yubing Si, Juanhua Yang, 2012, The journal of physical chemistry. B.

ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane

A. V. Duin, Weiwei Zhang, A. Duin, 2015 .

Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development.

A. V. van Duin, A. Maghari, Weiwei Zhang, 2020, The Journal of chemical physics.

Laboratory formation and photochemistry of covalently bonded polycyclic aromatic nitrogen heterocycle (PANH) clusters in the gas phase

Weiwei Zhang, J. Zhen, De-ping Zhang, 2020 .

Theoretical investigations of spin-orbit coupling and kinetics in reaction W + NH3 → N≡WH3.

Yi Zhao, Yubing Si, Weiwei Zhang, 2012, The journal of physical chemistry. A.

Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface.

A. V. van Duin, D. Allara, S. Tadigadapa, 2017, Langmuir : the ACS journal of surfaces and colloids.

Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition

A. V. van Duin, Weiwei Zhang, 2020 .

Electron mobilities of n-type organic semiconductors from time-dependent wavepacket diffusion method: pentacenequinone derivatives.

Yi Zhao, Weiwei Zhang, Xinxin Zhong, 2012, The journal of physical chemistry. A.

Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal.

WanZhen Liang, Yi Zhao, W. Liang, 2010, The Journal of chemical physics.

Theoretical investigation of the non-Condon effect on electron transfer: Application to organic semiconductor

Yi Zhao, W. Liang, Weiwei Zhang, 2011 .

Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer

Yi Zhao, Yubing Si, Weiwei Zhang, 2011 .

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets.

A. V. van Duin, Akarsh Verma, Weiwei Zhang, 2021, Physical chemistry chemical physics : PCCP.

Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations

Xinchun Lu, T. Ma, Jialin Wen, 2017 .

Investigating the Accuracy of Water Models through the Van Hove Correlation Function.

Ray A. Matsumoto, A. V. van Duin, P. Kent, 2021, Journal of chemical theory and computation.

Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study

A. V. van Duin, D. Bedrov, Dengpan Dong, 2019, Journal of Materials Chemistry A.

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion.

A. V. van Duin, Weiwei Zhang, 2017, The journal of physical chemistry. B.

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations.

A. V. van Duin, D. Bedrov, Dengpan Dong, 2018, The journal of physical chemistry letters.

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

Xinchun Lu, L. Qian, T. Ma, 2016 .

Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules

A. V. van Duin, F. Soria, E. M. Patrito, 2018, The Journal of Physical Chemistry C.

Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations.

A. V. van Duin, F. Soria, E. M. Patrito, 2017, ACS applied materials & interfaces.

Laboratory study on the fullerene–PAH-derived cluster cations in the gas phase

Weiwei Zhang, J. Zhen, Yuanyuan Yang, 2019, Monthly Notices of the Royal Astronomical Society.

Laboratory Formation and Photochemistry of Fullerene/Anthracene Cluster Cations

A. Tielens, Weiwei Zhang, J. Zhen, 2019, The Astrophysical Journal.

Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations.

A. V. van Duin, M. Naraghi, Aniruddh Vashisth, 2019, Nanoscale.

Laboratory Photochemistry of Covalently Bonded Fluorene Clusters: Observation of an Interesting PAH Bowl-forming Mechanism

A. Tielens, Yubing Si, Tao Chen, 2019, The Astrophysical Journal.

Formation and photochemistry of covalently bonded large functional PAH clusters

Weiwei Zhang, J. Zhen, Yuanyuan Yang, 2019, Astronomy & Astrophysics.

Ab initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cation.

Yi Zhao, W. Liang, Wenjuan Zhu, 2008, The journal of physical chemistry. B.

Laboratory formation and photo-chemistry of ionic HBC/anthracene clusters in the gas phase

A. Tielens, Weiwei Zhang, J. Zhen, 2019, Monthly Notices of the Royal Astronomical Society.

Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field.

A. V. van Duin, Xinchun Lu, T. Ma, 2017, The journal of physical chemistry. A.